<?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-KIMIK6008</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">198</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">198</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C32H31BrNO2Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C32H31BrNO2Rh)]</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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                        id="a40"
                        x3="-1.63504"
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                        x3="-3.19904"
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               <formula concise="C32H31BrNO2Rh"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">613.1574</scalar>
               </property>
               <list cmlx:templateRef="charge">
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                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H11NO2.C10H15.C4H5Br.Rh/c1-21-18(20)19-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;1-6-7(2)9(4)10(5)8(6)3;1-2-3-4-5;/h2-8,10H,1H3;1-5H3;2H2,1H3;/q-1;;;+1/rC32H31BrNO2Rh/c1-8-21-26(33)37(21,28(2)29(37,3)31(37,5)32(37,6)30(28,37)4)22-16-19-11-9-10-17-12-13-18-14-15-20(34(37)27(35)36-7)25(22)24(18)23(17)19/h9-16H,8H2,1-7H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,23,20,19,21,17,13,10,9,7,16,15,12,6,5,11,8,3,2,1,4;42,46,58,50,54,34,36,35,38,37;65,62,39,40,41;33/E:;(1,2,3,4,5)(6,7,8,9,10);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;3.2,4.2;/rA:68nO1NC3OC3C3C3C3C3C3C3C3C3HC3C3C3HC3C3C3HC3HHHHCHHHHRhCCCCCC3C3BrCHHHCHHHCHHHCHHHCHHHCHHCHHH/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;s2s9;s33;s33s34;s33s34;s33s35;s33s36s37;s33;s33s39;s40;s34;s42;s42;s42;s36;s46;s46;s46;s38;s50;s50;s50;s37;s54;s54;s54;s35;s58;s58;s58;s39;s62;s62;s62;s65;s65;s65;/rC:-2.8681,2.0201,-1.0012;-.6834,1.4266,-.6781;-1.7233,2.3024,-.6955;-1.4011,3.5523,-.2979;.6506,1.7937,-.6346;1.5294,.7895,-.1768;1.2101,3.0067,-1.0949;2.9337,.9637,-.2333;.9731,-.4562,.2929;2.5854,3.1914,-1.114;3.7984,-.108,.1486;3.4783,2.1891,-.6998;1.8069,-1.4751,.6493;2.9884,4.1377,-1.4867;3.239,-1.3438,.5826;5.2111,.0583,.082;4.909,2.3343,-.7501;1.4065,-2.4094,1.0447;4.1032,-2.389,.9457;6.038,-1.0132,.4557;5.7363,1.3222,-.376;5.3228,3.2828,-1.1036;5.4848,-2.2196,.8813;3.6809,-3.3399,1.282;7.1232,-.8921,.4077;6.8212,1.447,-.4228;6.143,-3.0435,1.1677;-2.452,4.4989,-.2754;-2.9001,4.6286,-1.272;-3.2406,4.2005,.4314;-2.0045,5.4457,.0517;.5596,3.7984,-1.4599;-1.0321,-.628,-.3246;-1.0316,-2.7493,-.9214;-.6353,-1.9592,-2.058;-2.3624,-2.3689,-.5469;-1.7173,-1.0773,-2.3592;-2.7969,-1.3321,-1.4325;-.4477,-.2618,1.8495;-1.635,.0347,1.4836;-3.199,.5964,2.2797;-.2782,-3.9005,-.3373;-.7102,-4.8445,-.7074;.7808,-3.8838,-.6239;-.3432,-3.9177,.7598;-3.1716,-3.0057,.5365;-3.6867,-3.9,.1496;-2.5391,-3.3224,1.3776;-3.9369,-2.3199,.9239;-4.1665,-.7385,-1.4837;-4.8311,-1.3728,-2.0934;-4.6024,-.6568,-.4788;-4.1388,.2699,-1.9097;-1.761,-.0758,-3.4663;-2.2329,-.5226,-4.3562;-2.3464,.8028,-3.1664;-.7535,.2584,-3.7477;.6614,-2.0702,-2.7944;.6203,-2.8762,-3.5448;.9039,-1.1351,-3.3171;1.4905,-2.2924,-2.1077;.3801,-.4513,3.0726;.816,-1.4612,3.0788;-.3463,-.4189,3.903;1.4631,.5984,3.305;2.2613,.5356,2.5537;1.0412,1.6143,3.2725;1.9202,.4483,4.2948;/R:/0/N:65,42,46,58,50,54,28,62,23,20,19,21,17,10,7,13,16,12,15,5,39,9,11,8,6,40,3,34,36,35,38,37,41,2,1,4,33/E:(2,3,4,5,6)(28,29,30,31,32)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,35.1,37.9</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-8296.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="68">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="68">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 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="68">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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="68">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 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="68">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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">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 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 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 5 33 4 28 6 7 8 9 10 32 11 12 13 33 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 39 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 64 65 66 67 68</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="78">1.2181 1.3597 1.3842 2.1137 1.3506 1.4146 1.4108 1.4129 1.4162 1.4429 1.3878 1.0878 1.429 1.4199 1.3639 2.1052 1.4047 1.094 1.4243 1.424 1.4389 1.4397 1.0907 1.404 1.4042 1.4433 1.3597 1.0935 1.3934 1.0934 1.3938 1.093 1.093 1.0927 1.1004 1.1002 1.0972 2.2037 2.2213 2.2023 2.1933 2.1995 2.2809 2.018 1.4399 1.4339 1.4946 1.428 1.4953 1.4311 1.4947 1.4454 1.4935 1.4936 1.2773 1.489 1.8427 1.1022 1.0972 1.0991 1.1022 1.099 1.0982 1.1027 1.0983 1.095 1.102 1.0976 1.0981 1.102 1.0984 1.0993 1.0999 1.1038 1.526 1.098 1.1004 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">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 2 2 9 9 9 9 9 9 9 34 34 34 34 35 35 35 35 36 36 36 37 38 38 33 35 35 36 33 34 34 37 33 34 34 38 33 35 35 38 33 36 36 37 33 40 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 64 62 62 62 66 66 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">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 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 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 65 65 65 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">5 33 33 2 4 4 28 6 7 7 8 9 9 10 32 32 11 12 12 13 33 33 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 9 34 35 36 37 38 39 40 34 35 36 37 38 39 40 37 38 39 40 36 38 39 40 37 39 40 40 39 40 42 36 42 42 58 37 58 58 46 38 46 46 54 38 54 54 50 37 50 50 62 62 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 64 65 64 65 65 66 67 68 67 68 68</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="156">124.5155 120.1332 114.3031 124.9451 120.8329 114.195 116.5338 114.9395 126.8064 118.0434 121.1424 118.6895 120.0972 120.7436 119.8198 119.4224 119.8124 119.9755 120.1937 119.6264 110.0078 126.7265 122.0664 119.004 118.9117 119.6331 120.0166 120.3475 117.9599 118.6831 123.3454 121.8604 120.6826 117.391 118.9448 118.8811 122.17 118.8602 118.565 122.5737 121.3496 118.3648 120.2849 120.5229 119.2869 120.1901 120.5335 119.2413 120.225 121.1788 118.347 120.4729 120.8543 119.5727 119.573 111.5301 111.1785 106.2142 108.777 109.54 109.5603 79.1983 152.9219 114.9978 148.3437 95.4838 111.0615 87.7673 83.1044 99.0751 96.1788 132.0249 125.9007 159.7419 57.5361 89.7098 63.3654 63.6155 114.3682 123.9735 63.602 63.7951 142.5847 161.693 63.625 112.2021 99.7612 143.6216 137.4853 108.4668 129.4737 108.4232 126.3283 124.7556 125.7126 107.2693 125.9223 126.7982 126.2053 108.2017 125.3649 126.3568 124.0132 108.773 126.3443 124.8642 128.7346 107.3195 125.9849 126.3607 154.819 141.4081 137.8009 137.392 109.3205 111.8812 111.8593 107.675 107.3749 108.544 110.134 111.46 111.5242 107.6881 107.7542 108.1236 110.0555 111.2317 110.8696 108.0258 109.261 107.3043 109.8325 110.4783 111.5453 108.469 108.0175 108.4087 110.9375 111.2597 111.1856 107.8719 107.7951 107.6289 109.9913 104.3834 115.6017 106.4673 110.4526 109.402 111.8572 111.0052 109.7531 108.1356 107.7999 108.161</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A157 A158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">183.2511</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.0965</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="245">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 D240 D241 D242 D243 D244 D245</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="245">5 5 33 33 3 3 33 33 3 3 3 3 3 3 3 3 5 5 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 33 33 6 6 6 6 6 6 6 6 13 13 13 13 13 13 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 9 37 38 39 40 2 9 36 38 39 40 2 9 35 37 39 40 2 9 34 36 40 54 2 9 34 35 39 40 2 9 34 35 36 38 2 9 34 35 36 37 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 62 33 33 33 40 40 40 39 39 39 63 63 63 64 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="245">2 2 2 2 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 9 9 9 9 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 37 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 62 62 62 62 62 62 62 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="245">3 3 3 3 5 5 5 5 33 33 33 33 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 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 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 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 39 38 38 38 38 38 38 39 39 39 39 39 39 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 62 62 62 62 62 62 65 65 65 65 65 65 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="245">1 4 1 4 6 7 6 7 9 34 35 36 37 38 39 40 9 34 35 36 37 38 39 40 28 28 29 30 31 8 9 8 9 10 32 10 32 11 12 11 12 13 33 13 33 12 14 12 14 15 16 15 16 10 17 10 17 15 18 15 18 2 34 35 36 37 38 39 40 2 34 35 36 37 38 39 40 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 42 42 58 58 58 58 58 58 46 46 46 46 46 46 54 54 54 54 54 62 50 50 50 50 50 50 62 62 62 62 62 62 41 41 41 41 41 41 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 41 63 64 65 63 64 65 66 67 68 66 67 68 66 67 68</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="245">164.3866 -17.4972 -28.0062 150.1101 159.5671 -25.8498 -8.6821 165.9011 -155.6264 115.5448 112.5433 32.8245 78.8254 42.5755 -98.271 -64.602 13.1856 -75.6431 -78.6447 -158.3634 -112.3625 -148.6125 70.541 104.2101 -0.7621 -178.9639 -59.801 61.7963 -179.0871 172.1963 -4.7447 -2.8909 -179.8319 -173.4198 5.1994 1.0146 179.6338 -175.537 2.9089 1.3614 179.8072 175.3153 15.3993 -1.6586 -161.5746 0.8766 179.3183 -177.748 0.6937 0.0362 179.4324 -178.4062 0.99 -0.9789 -179.7801 177.4609 -1.3403 0.5416 177.509 156.8016 -26.231 -14.6172 137.939 99.7174 159.4232 74.3509 108.0442 -108.8823 -97.6523 -172.7514 -20.1952 -58.4169 1.2889 -83.7833 -50.09 92.9834 104.2135 -0.8902 177.8509 -179.3333 -0.5922 -1.1319 179.5847 179.474 0.1906 -179.634 -0.0153 -0.2422 179.3765 0.7322 -179.5767 -178.0003 1.6909 0.8501 -179.8912 -176.2126 3.0461 -0.0497 179.8593 -179.3089 0.6001 0.1542 -179.9582 -179.4483 0.4392 -0.6061 179.8108 178.9976 -0.5856 0.2457 179.82 -179.4396 0.1348 -0.0382 179.996 -179.9464 0.0878 -0.0153 179.9505 -179.9017 0.0641 117.9659 33.964 159.7107 -157.143 -24.4092 -61.8584 57.08 -23.8574 -158.1255 159.3464 -65.5192 -131.9766 -106.7207 84.4849 157.8926 -159.7798 18.8551 -14.0328 2.4317 -78.1914 -159.8418 157.5089 88.2434 -122.0234 -50.2305 -167.8362 158.8379 -158.6019 60.7632 39.3664 -118.7637 -40.1538 45.0889 11.4074 86.5255 121.9179 90.4231 169.5773 -89.6575 -81.3147 -57.7021 0.5299 -19.5302 1.1372 -177.7635 173.3513 -5.5494 -0.7131 176.2661 -173.0792 3.9 165.4282 -75.3942 46.6377 -98.8339 20.3438 142.3756 72.1658 -168.6566 -46.6247 -1.1316 -179.6209 177.7566 -0.7327 174.1809 -65.7235 54.2316 83.6419 -156.2625 -36.3074 -95.0471 25.0485 145.0036 0.0127 173.6921 -176.9284 -3.249 -176.0786 -56.6172 64.3358 -84.5704 34.891 155.844 91.8657 -148.673 -27.7199 0.6996 -172.9493 179.2166 5.5677 -174.5163 -54.901 65.754 93.2806 -147.1041 -26.4491 -84.9761 34.6392 155.2942 -176.9865 -57.3009 62.0156 -82.9663 36.7194 156.0358 89.5346 -150.7797 -31.4632 6.6232 -28.9695 -142.8418 96.949 122.6112 8.7388 -111.4703 -68.1477 52.7342 172.2479 57.5353 178.4172 -62.0692 174.414 -64.7041 54.8096</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="245">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module 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">408</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">408</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 72 out of a maximum of 408</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"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000001 0.001404 0.000202</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">-8.031401e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">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 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 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 5 33 4 28 6 7 8 9 10 32 11 12 13 33 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 39 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 64 65 66 67 68</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="78">1.2179 1.3614 1.3882 2.1086 1.3485 1.4151 1.4107 1.4129 1.4158 1.4407 1.3893 1.0862 1.4284 1.4203 1.362 2.0516 1.4032 1.0938 1.4231 1.4246 1.4395 1.4433 1.09 1.4049 1.4033 1.4442 1.3598 1.0936 1.3933 1.0934 1.3943 1.0931 1.0931 1.093 1.1003 1.0999 1.0971 2.2071 2.1956 2.2082 2.2434 2.2665 2.1865 2.1187 1.4416 1.4303 1.4942 1.4367 1.4948 1.4397 1.4934 1.4267 1.492 1.4938 1.2561 1.4762 1.8348 1.1021 1.0964 1.0991 1.1018 1.0984 1.0984 1.102 1.0979 1.0976 1.1023 1.0952 1.0987 1.102 1.0986 1.098 1.0989 1.103 1.5292 1.0991 1.1003 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">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 2 2 9 9 9 9 9 9 9 34 34 34 34 35 35 35 35 36 36 36 37 38 38 33 35 35 36 33 34 34 37 33 34 34 38 33 35 35 38 33 36 36 37 33 40 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 64 62 62 62 66 66 67</array>
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                               size="156">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="244">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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 65 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 63 64 66 67 68 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">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">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">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">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">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">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>
                     <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">68</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">68</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">68</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">-0.0865147389</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">C32H31BrNO2Rh</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="-2.867585"
                                 y3="2.020063"
                                 z3="-1.002737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.683019"
                                 y3="1.426838"
                                 z3="-0.677977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.723107"
                                 y3="2.302419"
                                 z3="-0.695954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.401471"
                                 y3="3.552262"
                                 z3="-0.29766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.650828"
                                 y3="1.7942"
                                 z3="-0.633237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.529404"
                                 y3="0.789933"
                                 z3="-0.175059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.210526"
                                 y3="3.00743"
                                 z3="-1.092546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.933682"
                                 y3="0.964413"
                                 z3="-0.230245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.972963"
                                 y3="-0.456076"
                                 z3="0.293715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.585816"
                                 y3="3.192361"
                                 z3="-1.110419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.798309"
                                 y3="-0.107213"
                                 z3="0.152001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.478498"
                                 y3="2.190153"
                                 z3="-0.695842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.806583"
                                 y3="-1.474892"
                                 z3="0.650466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.988965"
                                 y3="4.138895"
                                 z3="-1.482373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.238751"
                                 y3="-1.343318"
                                 z3="0.584984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.210982"
                                 y3="0.059384"
                                 z3="0.086683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.909195"
                                 y3="2.335624"
                                 z3="-0.744868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.406069"
                                 y3="-2.409463"
                                 z3="1.04516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.102844"
                                 y3="-2.388495"
                                 z3="0.948455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.037832"
                                 y3="-1.012166"
                                 z3="0.460697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.736393"
                                 y3="1.323512"
                                 z3="-0.370478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.32313"
                                 y3="3.28427"
                                 z3="-1.097636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.484486"
                                 y3="-2.218839"
                                 z3="0.885355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.680403"
                                 y3="-3.339547"
                                 z3="1.284055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.123056"
                                 y3="-0.890866"
                                 z3="0.413612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.821257"
                                 y3="1.448584"
                                 z3="-0.416231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.142626"
                                 y3="-3.042673"
                                 z3="1.171984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.452595"
                                 y3="4.498637"
                                 z3="-0.275705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.899867"
                                 y3="4.628596"
                                 z3="-1.272655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.241771"
                                 y3="4.199857"
                                 z3="0.430295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.005584"
                                 y3="5.445436"
                                 z3="0.052208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.560112"
                                 y3="3.799121"
                                 z3="-1.457805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a33"
                                 x3="-1.031714"
                                 y3="-0.627942"
                                 z3="-0.325637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.030269"
                                 y3="-2.749082"
                                 z3="-0.923166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.633143"
                                 y3="-1.958434"
                                 z3="-2.059138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-2.361475"
                                 y3="-2.369087"
                                 z3="-0.549678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-1.715058"
                                 y3="-1.076599"
                                 z3="-2.360946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.795441"
                                 y3="-1.332037"
                                 z3="-1.435324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.449256"
                                 y3="-0.262466"
                                 z3="1.849112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.636313"
                                 y3="0.03392"
                                 z3="1.482372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="-3.201107"
                                 y3="0.595042"
                                 z3="2.277348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-0.277182"
                                 y3="-3.900331"
                                 z3="-0.338849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.708679"
                                 y3="-4.844271"
                                 z3="-0.709756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.782059"
                                 y3="-3.883307"
                                 z3="-0.624518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.343134"
                                 y3="-3.91799"
                                 z3="0.758121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-3.171517"
                                 y3="-3.006418"
                                 z3="0.532766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-3.323312"
                                 z3="1.374273">
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                           <atom elementType="H"
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                                 x3="-3.937233"
                                 y3="-2.32087"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-4.165041"
                                 y3="-0.738576"
                                 z3="-1.487402">
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                           <atom elementType="H"
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                                 y3="-0.074739"
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                                 id="a60"
                                 x3="0.906951"
                                 y3="-1.133537"
                                 z3="-3.316637">
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                                 id="a61"
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                                 y3="-2.291259"
                                 z3="-2.107163">
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                                 id="a62"
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                                 id="a63"
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                                 y3="-1.462087"
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                                 id="a64"
                                 x3="-0.349535"
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                           </atom>
                           <atom elementType="C"
                                 id="a65"
                                 x3="1.460141"
                                 y3="0.597545"
                                 z3="3.306654">
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                        </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"/>
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                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
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                           <bond atomRefs2="a11 a16" order="S"/>
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                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
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                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
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                           <bond atomRefs2="a33 a39" order="S"/>
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                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
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                           <bond atomRefs2="a37 a54" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
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                           <bond atomRefs2="a42 a44" order="S"/>
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                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
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                           <bond atomRefs2="a58 a59" order="S"/>
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                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a65" order="S"/>
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                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                        </bondArray>
                        <formula concise="C32H31BrNO2Rh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">613.1574</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H11NO2.C10H15.C4H5Br.Rh/c1-21-18(20)19-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;1-6-7(2)9(4)10(5)8(6)3;1-2-3-4-5;/h2-8,10H,1H3;1-5H3;2H2,1H3;/q-1;;;+1/rC32H31BrNO2Rh/c1-8-21-26(33)37(21,28(2)29(37,3)31(37,5)32(37,6)30(28,37)4)22-16-19-11-9-10-17-12-13-18-14-15-20(34(37)27(35)36-7)25(22)24(18)23(17)19/h9-16H,8H2,1-7H3">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1418087 0.0796847 0.0715811</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <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">-1.7155 -5.2958 -0.1813</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5697</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-240.0263 -214.2352 -233.1238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7285 0.7305 -3.5429</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.8979 14.8932 -3.9954 3.7285 0.7305 -3.5429</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-156.9212 20.4895 42.6569 -80.8970 -11.5957 20.8614 -91.3861 -9.0102 7.3431 -26.3856</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11481.2935 -5196.1281 -3495.7753 -1.8337 -245.4034 -180.2459 -66.1119 -159.9422 73.0055 -2766.1081 -2728.1281 -1560.9716 -56.0127 -94.4012 -40.2944</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">C32H31BrNO2Rh</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="-2.800423"
                                 y3="1.957088"
                                 z3="-0.915447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.604976"
                                 y3="1.426866"
                                 z3="-0.548096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.668221"
                                 y3="2.275596"
                                 z3="-0.599421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.392473"
                                 y3="3.541812"
                                 z3="-0.226566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.725578"
                                 y3="1.822869"
                                 z3="-0.541651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.635351"
                                 y3="0.782291"
                                 z3="-0.259349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.25164"
                                 y3="3.098548"
                                 z3="-0.845285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.029749"
                                 y3="1.022667"
                                 z3="-0.212153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.104325"
                                 y3="-0.534253"
                                 z3="-0.013796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.621705"
                                 y3="3.327382"
                                 z3="-0.816358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.919517"
                                 y3="-0.044529"
                                 z3="0.119206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.540522"
                                 y3="2.319022"
                                 z3="-0.487685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.963378"
                                 y3="-1.543304"
                                 z3="0.300531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.995207"
                                 y3="4.327517"
                                 z3="-1.054231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.389309"
                                 y3="-1.337734"
                                 z3="0.386894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.32268"
                                 y3="0.191647"
                                 z3="0.189105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.962827"
                                 y3="2.53005"
                                 z3="-0.420087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.602238"
                                 y3="-2.547487"
                                 z3="0.522433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.276948"
                                 y3="-2.371937"
                                 z3="0.7280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.172182"
                                 y3="-0.87129"
                                 z3="0.532226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.81321"
                                 y3="1.519882"
                                 z3="-0.095192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.350434"
                                 y3="3.53005"
                                 z3="-0.633869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.648265"
                                 y3="-2.135599"
                                 z3="0.79892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.87954"
                                 y3="-3.368514"
                                 z3="0.938625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.249892"
                                 y3="-0.698094"
                                 z3="0.58973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.890575"
                                 y3="1.697417"
                                 z3="-0.043909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.322695"
                                 y3="-2.952777"
                                 z3="1.067196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.461763"
                                 y3="4.466394"
                                 z3="-0.291037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.866528"
                                 y3="4.542325"
                                 z3="-1.311346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.275205"
                                 y3="4.182623"
                                 z3="0.392717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.046688"
                                 y3="5.435214"
                                 z3="0.013303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.585083"
                                 y3="3.916732"
                                 z3="-1.102349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Rh"
                                 id="a33"
                                 x3="-0.928893"
                                 y3="-0.637686"
                                 z3="-0.267526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.936862"
                                 y3="-2.694409"
                                 z3="-1.068254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.699473"
                                 y3="-1.760393"
                                 z3="-2.140402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-2.226506"
                                 y3="-2.406393"
                                 z3="-0.520896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-1.876806"
                                 y3="-0.948355"
                                 z3="-2.276926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.82518"
                                 y3="-1.345026"
                                 z3="-1.287653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.817503"
                                 y3="-0.679189"
                                 z3="1.915713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.862591"
                                 y3="-0.084791"
                                 z3="1.552194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a41"
                                 x3="-3.413207"
                                 y3="0.749188"
                                 z3="2.068487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-0.107379"
                                 y3="-3.887334"
                                 z3="-0.719787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.57799"
                                 y3="-4.788527"
                                 z3="-1.145101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.906096"
                                 y3="-3.816549"
                                 z3="-1.132146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.034901"
                                 y3="-4.037925"
                                 z3="0.366517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-2.876991"
                                 y3="-3.159977"
                                 z3="0.592371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.466144"
                                 y3="-3.997086"
                                 z3="0.184788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.131345"
                                 y3="-3.577147"
                                 z3="1.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.556805"
                                 y3="-2.520685"
                                 z3="1.171691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-4.221739"
                                 y3="-0.82995"
                                 z3="-1.161812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.817028"
                                 y3="-1.14189"
                                 z3="-2.035182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.715008"
                                 y3="-1.221842"
                                 z3="-0.262702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.217973"
                                 y3="0.266411"
                                 z3="-1.110753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="-2.084436"
                                 y3="0.08692"
                                 z3="-3.331062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.383138"
                                 y3="-0.40289"
                                 z3="-4.272304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.861666"
                                 y3="0.799076"
                                 z3="-3.034046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.159762"
                                 y3="0.64768"
                                 z3="-3.525102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="0.479532"
                                 y3="-1.741113"
                                 z3="-3.059108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.283513"
                                 y3="-2.365402"
                                 z3="-3.945845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="0.694376"
                                 y3="-0.721178"
                                 z3="-3.406312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="1.38035"
                                 y3="-2.125324"
                                 z3="-2.562503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="0.132222"
                                 y3="-1.183858"
                                 z3="2.926832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="0.673666"
                                 y3="-2.056296"
                                 z3="2.535279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-0.47209"
                                 y3="-1.537329"
                                 z3="3.779184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a65"
                                 x3="1.123183"
                                 y3="-0.120238"
                                 z3="3.401246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="1.7434"
                                 y3="0.243882"
                                 z3="2.570149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="0.595932"
                                 y3="0.741699"
                                 z3="3.836863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="1.789669"
                                 y3="-0.540235"
                                 z3="4.169087">
                              <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 a6" order="S"/>
                           <bond atomRefs2="a5 a7" 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 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a33" 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 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a35 a58" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a36 a38" 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 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a50 a53" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a62 a65" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                        </bondArray>
                        <formula concise="C32H31BrNO2Rh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">613.1574</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H11NO2.C10H15.C4H5Br.Rh/c1-21-18(20)19-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;1-6-7(2)9(4)10(5)8(6)3;1-2-3-4-5;/h2-8,10H,1H3;1-5H3;2H2,1H3;/q-1;;;+1/rC32H31BrNO2Rh/c1-8-21-26(33)37(21,28(2)29(37,3)31(37,5)32(37,6)30(28,37)4)22-16-19-11-9-10-17-12-13-18-14-15-20(34(37)27(35)36-7)25(22)24(18)23(17)19/h9-16H,8H2,1-7H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,23,20,19,21,17,13,10,9,7,16,15,12,6,5,11,8,3,2,1,4;42,46,58,50,54,34,36,35,38,37;65,62,39,40,41;33/E:;(1,2,3,4,5)(6,7,8,9,10);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19-1,20.1;6.3,7.3,8.3,9.3,10.3;3.2,4.2;/rA:68nO1NC3OC3C3C3C3C3C3C3C3C3HC3C3C3HC3C3C3HC3HHHHCHHHHRhCCCCCC3C3BrCHHHCHHHCHHHCHHHCHHHCHHCHHH/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;s2s9;s33;s33s34;s33s34;s33s35;s33s36s37;s33;s33s39;s40;s34;s42;s42;s42;s36;s46;s46;s46;s38;s50;s50;s50;s37;s54;s54;s54;s35;s58;s58;s58;s39;s62;s62;s62;s65;s65;s65;/rC:-2.8004,1.9571,-.9154;-.605,1.4269,-.5481;-1.6682,2.2756,-.5994;-1.3925,3.5418,-.2266;.7256,1.8229,-.5417;1.6354,.7823,-.2593;1.2516,3.0985,-.8453;3.0297,1.0227,-.2122;1.1043,-.5343,-.0138;2.6217,3.3274,-.8164;3.9195,-.0445,.1192;3.5405,2.319,-.4877;1.9634,-1.5433,.3005;2.9952,4.3275,-1.0542;3.3893,-1.3377,.3869;5.3227,.1916,.1891;4.9628,2.5301,-.4201;1.6022,-2.5475,.5224;4.2769,-2.3719,.728;6.1722,-.8713,.5322;5.8132,1.5199,-.0952;5.3504,3.5301,-.6339;5.6483,-2.1356,.7989;3.8795,-3.3685,.9386;7.2499,-.6981,.5897;6.8906,1.6974,-.0439;6.3227,-2.9528,1.0672;-2.4618,4.4664,-.291;-2.8665,4.5423,-1.3113;-3.2752,4.1826,.3927;-2.0467,5.4352,.0133;.5851,3.9167,-1.1023;-.9289,-.6377,-.2675;-.9369,-2.6944,-1.0683;-.6995,-1.7604,-2.1404;-2.2265,-2.4064,-.5209;-1.8768,-.9484,-2.2769;-2.8252,-1.345,-1.2877;-.8175,-.6792,1.9157;-1.8626,-.0848,1.5522;-3.4132,.7492,2.0685;-.1074,-3.8873,-.7198;-.578,-4.7885,-1.1451;.9061,-3.8165,-1.1321;-.0349,-4.0379,.3665;-2.877,-3.16,.5924;-3.4661,-3.9971,.1848;-2.1313,-3.5771,1.2826;-3.5568,-2.5207,1.1717;-4.2217,-.8299,-1.1618;-4.817,-1.1419,-2.0352;-4.715,-1.2218,-.2627;-4.218,.2664,-1.1108;-2.0844,.0869,-3.3311;-2.3831,-.4029,-4.2723;-2.8617,.7991,-3.034;-1.1598,.6477,-3.5251;.4795,-1.7411,-3.0591;.2835,-2.3654,-3.9458;.6944,-.7212,-3.4063;1.3803,-2.1253,-2.5625;.1322,-1.1839,2.9268;.6737,-2.0563,2.5353;-.4721,-1.5373,3.7792;1.1232,-.1202,3.4012;1.7434,.2439,2.5701;.5959,.7417,3.8369;1.7897,-.5402,4.1691;/R:/0/N:65,42,46,58,50,54,28,62,23,20,19,21,17,10,7,13,16,12,15,5,39,9,11,8,6,40,3,34,36,35,38,37,41,2,1,4,33/E:(2,3,4,5,6)(28,29,30,31,32)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,35.1,37.9</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1444796 0.0783384 0.0688561</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= 768 768 768 768 768 MxSgAt= 68 MxSgA2= 68.</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= 768 768 768 768 768 MxSgAt= 68 MxSgA2= 68.</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">-6.74912944e-01 -2.08353921e+00 -7.13467724e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="68">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="68">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 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219543 0.000036208 0.000127625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254209 0.000041857 0.000008775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034875 -0.000239876 -0.000054782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231438 0.000094858 -0.000011559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000334532 0.000231650 -0.000121486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000585383 -0.000222955 -0.000589514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138236 -0.000175661 0.000059876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425788 0.000296407 -0.000311818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053586 -0.000303901 -0.001295793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000214263 0.000383027 -0.000141996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440733 -0.000172542 0.000076720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000237439 0.000008387 0.000069605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349982 -0.000096933 -0.000573119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044994 -0.000197789 0.000070517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000240412 0.000093582 -0.000141179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052564 -0.000188234 0.000137323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079502 0.000138771 -0.000013307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018820 -0.000043344 -0.000105254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000307229 -0.000369312 0.000246792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051298 0.000096658 -0.000055451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301471 0.000113960 -0.000020261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009520 -0.000004582 -0.000000654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008417 0.000293280 -0.000068259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026951 0.000177841 -0.000067233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000981 -0.000004104 0.000003207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011630 -0.000039288 -0.000009652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055446 -0.000067416 0.000040796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117777 -0.000057383 -0.000008372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015816 -0.000025059 0.000002330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029851 -0.000031153 0.000006035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005422 -0.000007808 -0.000005856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053746 -0.000014686 0.000040357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001921898 0.000224275 0.001807087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226035 -0.000000257 0.000067513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265423 0.000124104 -0.000035474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012474 -0.000112747 0.000357470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133239 0.000069548 0.000053012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101768 0.000177831 -0.000135484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337430 -0.000477807 0.000659624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890712 0.000015774 0.000100759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201122 0.000836401 0.000197993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000352261 -0.000219647 -0.000054829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024851 0.000013453 -0.000020321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000253582 -0.000023789 0.000036935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016429 0.000009788 0.000093835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000112193 -0.000008939 0.000046118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048904 0.000070323 0.000028868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072732 0.000026435 -0.000056661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028152 -0.000018564 0.000001143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000255072 0.000003305 -0.000274768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017580 0.000007406 0.000016921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141972 0.000040906 0.000273318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032677 -0.000127765 0.000073280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024519 0.000061876 0.000108553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014655 -0.000017288 0.000010481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034236 -0.000011463 -0.000021620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019249 -0.000039468 0.000015069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133034 -0.000155836 0.000119415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032480 0.000067681 0.000014026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002724 0.000042850 -0.000016840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015754 0.000025449 -0.000017022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000191128 -0.000314109 -0.000321059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045482 0.000131825 -0.000054946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008132 -0.000042089 0.000107982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329784 -0.000049861 -0.000090742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098881 -0.000000312 -0.000182629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031977 -0.000098163 -0.000012498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048049 0.000024412 -0.000188921</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.002201122</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000319317</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">-4126.39854433470</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.39854498642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000651722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.39854502799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.39854502852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.39854503058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.39854503086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4126.39854503068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000175</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">-4126.39854503</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">4.037378682433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.046257976242e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.932712986148e+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=     1893574 IEndB=     1893574 NGot=  5368709120 MDV=  5367450769</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367450769 LenY=  5366832187</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">PT739250S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-10-23T12:37:38.000</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="68">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="68">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 H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="68">-0.325942 -0.382522 0.374909 -0.357432 0.180448 0.054520 -0.101300 0.052926 -0.063967 -0.066884 0.036058 -0.012775 -0.171825 0.025584 0.051990 0.002303 -0.036297 0.006601 -0.108755 -0.091103 -0.055902 0.027186 -0.014321 0.023329 0.025288 0.024915 0.039060 0.132262 0.048414 0.048536 0.058033 0.012775 -0.237952 -0.160147 -0.129792 -0.115964 -0.101528 -0.157681 0.055738 -0.148502 0.016007 0.080458 0.061267 0.049231 0.069061 0.093809 0.060483 0.062145 0.044066 0.100446 0.048512 0.041088 0.059998 0.077488 0.057818 0.060716 0.057899 0.086796 0.054257 0.057206 0.061699 0.048011 0.060952 0.051196 -0.060252 0.054498 0.054587 0.050269</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="149">-483.07816 -62.65924 -56.46732 -56.46338 -56.46320 -19.28395 -19.21358 -14.43924 -10.42676 -10.34408 -10.33740 -10.33544 -10.33281 -10.33133 -10.33022 -10.32782 -10.32442 -10.32305 -10.31140 -10.30671 -10.30574 -10.30300 -10.30263 -10.30173 -10.30002 -10.29947 -10.29885 -10.29824 -10.29820 -10.29681 -10.29527 -10.29461 -10.29398 -10.29391 -10.29163 -10.29097 -10.28831 -10.28691 -10.28537 -10.28339 -8.82837 -6.65477 -6.64041 -6.63974 -3.38429 -2.75845 -2.75427 -2.75374 -2.74230 -2.74229 -2.14309 -2.12937 -2.12272 -1.18934 -1.08413 -1.00937 -1.00357 -0.97647 -0.93299 -0.93116 -0.91308 -0.88390 -0.88369 -0.87918 -0.87809 -0.84920 -0.82928 -0.81995 -0.81333 -0.81206 -0.81004 -0.80607 -0.80224 -0.78123 -0.72003 -0.71919 -0.71819 -0.71616 -0.70809 -0.70236 -0.68844 -0.64884 -0.63250 -0.61594 -0.61505 -0.61370 -0.59504 -0.58740 -0.58142 -0.57981 -0.56818 -0.56529 -0.55842 -0.55574 -0.54527 -0.54399 -0.53959 -0.52786 -0.52213 -0.51594 -0.51557 -0.51437 -0.51230 -0.50746 -0.50576 -0.50351 -0.49777 -0.49184 -0.48667 -0.48094 -0.48058 -0.47978 -0.47710 -0.47577 -0.47363 -0.47147 -0.46536 -0.45962 -0.45670 -0.45446 -0.45044 -0.44880 -0.44805 -0.44080 -0.43518 -0.43059 -0.42837 -0.42625 -0.42489 -0.42217 -0.41944 -0.41725 -0.40052 -0.39676 -0.38467 -0.38096 -0.37512 -0.37251 -0.36536 -0.36123 -0.35310 -0.34736 -0.33161 -0.31581 -0.30574 -0.30055 -0.29647 -0.29115 -0.23613</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="68">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 H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="68">-0.328427 -0.389874 0.379236 -0.356028 0.196711 -0.008150 -0.117254 0.050232 0.123071 -0.064970 0.029717 -0.015012 -0.209737 0.023546 0.043856 0.008554 -0.036430 -0.013598 -0.109420 -0.097407 -0.058134 0.025902 -0.015726 0.021190 0.023346 0.024260 0.037114 0.133755 0.050575 0.047584 0.059394 0.012269 -0.360712 -0.129305 -0.143125 -0.101237 -0.090451 -0.140916 -0.022240 -0.101884 0.038149 0.088800 0.061517 0.052935 0.071322 0.081759 0.063281 0.063396 0.058298 0.076945 0.050380 0.031892 0.080140 0.090650 0.055700 0.057714 0.062820 0.089971 0.057228 0.062710 0.064328 0.033984 0.060234 0.064986 -0.072483 0.068729 0.053745 0.050595</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">-1.63705244e+00 -2.17481574e+00 -4.08339134e-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">-4.1610 -5.5278 -1.0379</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9963</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-241.2046 -210.9486 -233.0836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2464 2.5517 -2.4860</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.7923 17.4637 -4.6713 3.2464 2.5517 -2.4860</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-197.7369 23.8188 29.9566 -87.1101 0.9602 27.3422 -102.2890 -17.6992 5.8058 -19.1157</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12026.0140 -5261.9325 -3263.8141 -20.9950 -151.1153 -190.6587 -33.6669 -160.0625 72.8994 -2841.7997 -2795.5039 -1551.7480 -24.9898 -82.9674 -59.7184</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="584">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="584">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">613.1574</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H11NO2.C10H15.C4H5Br.Rh/c1-21-18(20)19-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12;1-6-7(2)9(4)10(5)8(6)3;1-2-3-4-5;/h2-8,10H,1H3;1-5H3;2H2,1H3;/q-1;;;+1/rC32H31BrNO2Rh/c1-8-21-26(33)37(21,28(2)29(37,3)31(37,5)32(37,6)30(28,37)4)22-16-19-11-9-10-17-12-13-18-14-15-20(34(37)27(35)36-7)25(22)24(18)23(17)19/h9-16H,8H2,1-7H3">
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK6008</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
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               </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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                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">198</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C32H31BrNO2Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
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               </parameter>
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RwB97XD/GenECP</scalar>
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                      id="mol.l202.orient"
                      spinMultiplicity="1">
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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="68">-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 -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-8297.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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">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 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 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 5 33 4 28 6 7 8 9 10 32 11 12 13 33 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 39 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 64 65 66 67 68</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="78">1.2179 1.3614 1.3882 2.1086 1.3485 1.4151 1.4107 1.4129 1.4158 1.4407 1.3893 1.0862 1.4284 1.4203 1.362 2.0516 1.4032 1.0938 1.4231 1.4246 1.4395 1.4433 1.09 1.4049 1.4033 1.4442 1.3598 1.0936 1.3933 1.0934 1.3943 1.0931 1.0931 1.093 1.1003 1.0999 1.0971 2.2071 2.1956 2.2082 2.2434 2.2665 2.1865 2.1187 1.4416 1.4303 1.4942 1.4367 1.4948 1.4397 1.4934 1.4267 1.492 1.4938 1.2561 1.4762 1.8348 1.1021 1.0964 1.0991 1.1018 1.0984 1.0984 1.102 1.0979 1.0976 1.1023 1.0952 1.0987 1.102 1.0986 1.098 1.0989 1.103 1.5292 1.0991 1.1003 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">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 2 2 9 9 9 9 9 9 9 34 34 34 34 35 35 35 35 36 36 36 37 38 38 33 35 35 36 33 34 34 37 33 34 34 38 33 35 35 38 33 36 36 37 33 40 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 64 62 62 62 66 66 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">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 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 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 65 65 65 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">5 33 33 2 4 4 28 6 7 7 8 9 9 10 32 32 11 12 12 13 33 33 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 9 34 35 36 37 38 39 40 34 35 36 37 38 39 40 37 38 39 40 36 38 39 40 37 39 40 40 39 40 42 36 42 42 58 37 58 58 46 38 46 46 54 38 54 54 50 37 50 50 62 62 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 64 65 64 65 65 66 67 68 67 68 68</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="156">124.8108 119.6991 115.2088 124.9449 120.4931 114.5359 116.5139 114.1177 127.8362 117.9608 121.1043 118.064 120.8311 120.7569 120.1641 119.0787 119.6295 120.1782 120.1919 118.9395 112.9721 128.0453 122.1556 118.8695 118.9745 119.3726 120.0692 120.5566 117.7648 118.687 123.548 122.1038 121.3701 116.5124 119.0966 118.6343 122.2691 118.8601 118.513 122.6268 121.3469 118.3649 120.2878 120.6181 119.2148 120.1671 120.407 119.3216 120.2714 121.1879 118.3535 120.4586 120.923 119.5365 119.5405 111.4274 111.2207 106.169 108.7967 109.6026 109.5852 79.33 149.8478 111.7842 149.232 94.6644 111.9757 98.2577 85.7833 95.4759 91.5885 129.5633 122.4464 154.2335 80.0364 108.5038 62.901 62.7975 110.1668 123.586 63.5106 62.8648 146.7946 155.8002 62.4848 97.4293 92.7859 128.2604 119.0865 95.6993 131.0997 107.6152 126.8201 124.8952 126.8752 107.5733 126.5357 125.4959 125.0697 108.6371 125.197 126.0057 126.5513 108.7652 124.9846 126.18 129.5436 107.328 126.7319 125.7326 136.3212 153.5528 137.1161 146.8071 109.0143 111.9555 112.1174 107.5999 107.3111 108.6391 109.9084 111.3707 111.6572 107.8725 107.8402 108.0459 109.9161 111.4664 110.1903 107.7761 108.7522 108.6639 109.431 110.9986 111.2111 109.1599 107.7009 108.2571 110.2998 111.1279 111.3824 107.8427 108.1565 107.899 110.1426 106.6413 113.0568 106.9095 110.0874 109.7673 111.1941 110.9261 110.0968 108.0746 108.2038 108.2433</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A157 A158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">192.922</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">159.6773</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="245">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 D240 D241 D242 D243 D244 D245</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="245">5 5 33 33 3 3 33 33 3 3 3 3 3 3 3 3 5 5 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 33 33 6 6 6 6 6 6 6 6 13 13 13 13 13 13 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 9 37 38 39 40 2 9 36 38 39 40 2 9 35 37 39 40 2 9 34 36 40 54 2 9 34 35 39 40 2 9 34 35 36 38 2 9 34 35 36 37 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 62 33 33 33 40 40 40 39 39 39 63 63 63 64 64 64</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="245">2 2 2 2 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 9 9 9 9 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 37 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 62 62 62 62 62 62 62 62 62</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="245">3 3 3 3 5 5 5 5 33 33 33 33 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 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 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 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 39 38 38 38 38 38 38 39 39 39 39 39 39 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 62 62 62 62 62 62 65 65 65 65 65 65 65 65 65</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="245">1 4 1 4 6 7 6 7 9 34 35 36 37 38 39 40 9 34 35 36 37 38 39 40 28 28 29 30 31 8 9 8 9 10 32 10 32 11 12 11 12 13 33 13 33 12 14 12 14 15 16 15 16 10 17 10 17 15 18 15 18 2 34 35 36 37 38 39 40 2 34 35 36 37 38 39 40 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 42 42 58 58 58 58 58 58 46 46 46 46 46 46 54 54 54 54 54 62 50 50 50 50 50 50 62 62 62 62 62 62 41 41 41 41 41 41 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 41 63 64 65 63 64 65 66 67 68 66 67 68 66 67 68</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="245">161.9375 -19.9256 -24.456 153.681 169.9037 -13.558 -3.9591 172.5792 -169.3624 108.166 103.2122 28.7385 68.4704 34.8278 -91.2069 -59.6244 4.8379 -77.6337 -82.5875 -157.0613 -117.3293 -150.9719 82.9934 114.5759 -3.0584 178.7138 -58.9278 62.6527 -178.2049 -179.8415 -0.1153 3.2534 -177.0205 -178.77 1.4248 -2.3472 177.8475 177.9781 -1.7782 -1.7405 178.5032 -178.0238 4.174 1.7032 -176.0991 -0.066 -179.843 179.7414 -0.0356 0.4909 -179.0553 -179.7528 0.7011 -0.663 179.5084 179.582 -0.2466 -0.4134 178.1928 177.0169 -4.3768 -4.6473 145.336 107.2264 163.4549 84.1078 114.4089 -105.1038 -86.4863 177.7951 -32.2216 -70.3312 -14.1027 -93.4498 -63.1487 77.3386 95.9561 1.5856 -178.5949 -178.6377 1.1819 0.7603 -179.195 -179.6959 0.3489 179.26 -0.6534 -0.2808 179.8059 -0.256 179.9596 179.926 0.1416 -0.8084 179.1451 -179.4786 0.4749 -0.1655 179.8111 179.8808 -0.1426 0.0266 -179.897 179.9362 0.0126 0.1575 -179.8083 -179.7525 0.2818 0.2999 -179.735 -179.9198 0.0452 -0.0863 179.9244 179.9373 -0.052 0.1574 -179.8532 -179.9197 0.0697 114.8468 36.692 160.4978 -157.8565 -44.6834 -79.8192 53.8424 -25.2991 -159.5734 158.2023 -99.4149 -172.0423 -113.4271 89.904 158.0922 -159.3441 6.7155 -26.9915 1.3005 -79.0129 -157.5757 159.6654 89.6037 -127.7419 -53.9309 -166.0603 158.8244 -157.987 59.7542 33.8105 -109.0593 -31.5013 60.7164 45.9653 97.4936 130.0476 70.7366 148.0012 -101.9371 -67.3135 -78.4689 -21.8827 -40.9627 -2.5969 -175.6639 168.3306 -4.7364 2.936 178.5576 -168.2109 7.4106 165.3871 -75.6826 46.7159 -98.9586 19.9718 142.3702 70.4831 -170.5866 -48.1881 1.2942 -175.8108 174.4525 -2.6525 -177.0426 -57.4926 62.8486 89.6631 -150.7869 -30.4458 -82.2114 37.3386 157.6798 -2.1371 172.8423 -177.7141 -2.7347 -179.9116 -60.4249 60.4588 -89.3517 30.1349 151.0186 85.5178 -154.9955 -34.1119 0.5045 -174.5388 177.5659 2.5226 168.646 -70.8107 49.781 79.6593 -159.7974 -39.2057 -96.9442 23.5991 144.1908 159.7308 -80.8368 39.8929 -108.1151 11.3173 132.047 65.9778 -174.5898 -53.8601 -5.0674 -29.4392 -145.0964 94.1829 153.5028 37.8456 -82.8752 -61.4694 58.831 178.6194 62.183 -177.5166 -57.7282 179.6035 -60.0962 59.6922</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="245">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="198">0.00047 0.00076 0.00091 0.00110 0.00118 0.00180 0.00215 0.00234 0.00328 0.00352 0.00377 0.00448 0.00579 0.00883 0.01044 0.01136 0.01209 0.01260 0.01286 0.01297 0.01320 0.01368 0.01485 0.01550 0.01633 0.01648 0.01756 0.01838 0.01869 0.01952 0.02005 0.02127 0.02192 0.02282 0.02310 0.02328 0.02447 0.02457 0.02522 0.02541 0.02562 0.02603 0.02635 0.02713 0.02812 0.02885 0.02961 0.03047 0.03084 0.03285 0.03415 0.03755 0.03871 0.04035 0.04105 0.04153 0.04209 0.04231 0.04276 0.04307 0.04323 0.04350 0.04367 0.04421 0.04447 0.04502 0.04530 0.04684 0.04980 0.05900 0.06246 0.07244 0.07629 0.07908 0.08207 0.08437 0.08822 0.09300 0.10925 0.11036 0.11107 0.11187 0.11594 0.11812 0.11986 0.12039 0.12051 0.12100 0.12156 0.12159 0.12233 0.12307 0.12413 0.12829 0.13162 0.13528 0.14367 0.14396 0.14588 0.14616 0.14687 0.14776 0.14785 0.15057 0.15240 0.15306 0.15595 0.15959 0.16475 0.17216 0.17507 0.17894 0.18183 0.18644 0.18786 0.19023 0.19151 0.19419 0.19551 0.19853 0.20036 0.20488 0.20718 0.21523 0.22742 0.23172 0.23852 0.24346 0.24885 0.25080 0.25581 0.26626 0.26698 0.27803 0.28389 0.28852 0.29243 0.29518 0.30418 0.31907 0.32058 0.33320 0.33703 0.33771 0.33804 0.33877 0.33906 0.33963 0.34154 0.34440 0.34488 0.34514 0.34533 0.34633 0.34650 0.34700 0.34856 0.34878 0.34931 0.34973 0.35072 0.35093 0.35179 0.35191 0.35207 0.35286 0.35390 0.35411 0.35497 0.35969 0.36023 0.36047 0.36090 0.36121 0.36192 0.36252 0.36372 0.36757 0.37360 0.37512 0.37879 0.39107 0.39347 0.39532 0.41700 0.44389 0.45574 0.46184 0.47776 0.48551 0.49804 0.50017 0.50605 0.52229 0.54838 0.62580 0.68877 0.86975</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 73.68 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00035677 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="481">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 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 A158 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 D240 D241 D242 D243 D244 D245</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000009 0.000001 0.003017 0.000357</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.087473e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0866332540</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">C32H31BrNO2Rh</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">0.1444796 0.0783384 0.0688561</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= 768 768 768 768 768 MxSgAt= 68 MxSgA2= 68.</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">-4126.39854503091</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-4126.39854503</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">4.037378678961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.046257978266e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.932713009861e+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=     1893574 IEndB=     1893574 NGot=  5368709120 MDV=  5367450769</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367450769 LenY=  5366832187</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=    68.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     69 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=111111111111111111</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=    5368707703 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   207 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">207 vectors produced by pass  0 Test12= 8.70D-14 1.00D-09 XBig12= 3.42D+02 9.52D+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">204 vectors produced by pass  1 Test12= 8.70D-14 1.00D-09 XBig12= 3.17D+01 8.06D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  2 Test12= 8.70D-14 1.00D-09 XBig12= 1.48D+00 1.73D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  3 Test12= 8.70D-14 1.00D-09 XBig12= 2.79D-02 1.62D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  4 Test12= 8.70D-14 1.00D-09 XBig12= 3.73D-04 1.51D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">204 vectors produced by pass  5 Test12= 8.70D-14 1.00D-09 XBig12= 2.93D-06 1.03D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">194 vectors produced by pass  6 Test12= 8.70D-14 1.00D-09 XBig12= 1.96D-08 8.98D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">95 vectors produced by pass  7 Test12= 8.70D-14 1.00D-09 XBig12= 1.06D-10 6.64D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">30 vectors produced by pass  8 Test12= 8.70D-14 1.00D-09 XBig12= 5.67D-13 4.50D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  9 Test12= 8.70D-14 1.00D-09 XBig12= 4.58D-15 3.24D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 10 Test12= 8.70D-14 1.00D-09 XBig12= 1.60D-15 1.40D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 11 Test12= 8.70D-14 1.00D-09 XBig12= 1.51D-15 1.81D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 12 Test12= 8.70D-14 1.00D-09 XBig12= 8.04D-16 1.05D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.33D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1560 with   207 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      623.74 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">799.622 -52.505 641.554 58.529 -38.391 430.048</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">603.974 -45.548 532.337 32.997 -27.449 377.443</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">PT141890.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-10-23T14:36:59.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="149">-483.07816 -62.65924 -56.46732 -56.46338 -56.46320 -19.28395 -19.21358 -14.43924 -10.42676 -10.34408 -10.33740 -10.33544 -10.33281 -10.33133 -10.33022 -10.32782 -10.32442 -10.32305 -10.31140 -10.30671 -10.30574 -10.30300 -10.30263 -10.30173 -10.30002 -10.29947 -10.29885 -10.29824 -10.29820 -10.29681 -10.29527 -10.29461 -10.29398 -10.29391 -10.29163 -10.29097 -10.28831 -10.28691 -10.28537 -10.28339 -8.82837 -6.65477 -6.64041 -6.63974 -3.38429 -2.75845 -2.75427 -2.75374 -2.74230 -2.74229 -2.14309 -2.12937 -2.12272 -1.18934 -1.08413 -1.00937 -1.00357 -0.97647 -0.93299 -0.93116 -0.91308 -0.88390 -0.88369 -0.87918 -0.87809 -0.84920 -0.82928 -0.81995 -0.81333 -0.81206 -0.81004 -0.80607 -0.80224 -0.78123 -0.72003 -0.71919 -0.71819 -0.71616 -0.70809 -0.70236 -0.68844 -0.64884 -0.63250 -0.61594 -0.61505 -0.61370 -0.59504 -0.58740 -0.58142 -0.57981 -0.56818 -0.56529 -0.55842 -0.55574 -0.54527 -0.54399 -0.53959 -0.52786 -0.52213 -0.51594 -0.51557 -0.51437 -0.51230 -0.50746 -0.50576 -0.50351 -0.49777 -0.49184 -0.48667 -0.48094 -0.48058 -0.47978 -0.47710 -0.47577 -0.47363 -0.47147 -0.46536 -0.45962 -0.45670 -0.45446 -0.45044 -0.44880 -0.44805 -0.44080 -0.43518 -0.43059 -0.42837 -0.42625 -0.42489 -0.42217 -0.41944 -0.41725 -0.40052 -0.39676 -0.38467 -0.38096 -0.37512 -0.37251 -0.36536 -0.36123 -0.35310 -0.34736 -0.33161 -0.31581 -0.30574 -0.30055 -0.29647 -0.29115 -0.23613</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="68">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="68">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 H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="68">-0.328427 -0.389873 0.379236 -0.356028 0.196710 -0.008150 -0.117254 0.050232 0.123071 -0.064970 0.029717 -0.015012 -0.209737 0.023546 0.043856 0.008554 -0.036430 -0.013598 -0.109421 -0.097408 -0.058134 0.025902 -0.015726 0.021190 0.023346 0.024260 0.037114 0.133755 0.050575 0.047584 0.059394 0.012269 -0.360712 -0.129305 -0.143125 -0.101238 -0.090451 -0.140916 -0.022242 -0.101884 0.038149 0.088800 0.061517 0.052935 0.071322 0.081759 0.063281 0.063396 0.058298 0.076945 0.050380 0.031892 0.080140 0.090650 0.055700 0.057714 0.062820 0.089971 0.057228 0.062710 0.064329 0.033984 0.060234 0.064986 -0.072483 0.068729 0.053745 0.050595</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="37">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 65</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.328427 -0.389873 0.379236 -0.356028 0.196710 -0.008150 -0.104985 0.050232 0.123071 -0.041424 0.029717 -0.015012 -0.223336 0.043856 0.008554 -0.010528 -0.088230 -0.074061 -0.033874 0.021388 0.291308 -0.360712 -0.129305 -0.143125 -0.101238 -0.090451 -0.140916 -0.022242 -0.101884 0.038149 0.274574 0.266733 0.239358 0.266884 0.274237 0.159205 0.100586</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">-1.63705244e+00 -2.17481230e+00 -4.08340713e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.99621782e+02 -5.25054816e+01 6.41554242e+02 5.85293065e+01 -3.83907929e+01 4.30047912e+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">-15.3872 -8.5748 -3.8514 -0.0062 -0.0049 -0.0022 19.3538 28.6935 32.6389</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="198">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="198">18.8646 27.8880 32.5528 37.0522 50.1346 65.7907 77.9967 90.0999 95.5093 102.3412 110.9209 120.8265 123.4035 130.7816 138.1352 146.6485 155.6020 159.1429 163.1560 169.0705 170.4745 181.6231 186.7728 194.7325 200.5522 205.7001 216.1698 226.9979 237.9387 246.9091 253.6187 265.1261 271.4358 279.7566 295.1097 303.9100 309.2939 318.7132 325.8194 335.5929 339.8096 352.7013 365.8415 391.6556 407.2734 434.4635 435.3630 438.2629 456.3499 471.5561 489.9477 502.7756 530.4568 534.9309 542.3812 549.1478 551.0579 552.1527 568.6533 575.6519 604.0109 607.4569 609.5784 620.9878 649.1902 654.6431 656.8577 660.8031 718.2568 722.0523 760.5579 777.5613 781.8132 786.5851 788.4661 790.6786 823.8589 836.4497 843.7556 853.4665 868.5455 874.9622 903.8732 909.1607 916.5734 927.3476 943.4064 969.8036 976.0671 999.8801 1003.4050 1010.7280 1020.8731 1026.7988 1035.5118 1039.4041 1043.1748 1052.7988 1056.6804 1059.5077 1081.8641 1093.9685 1094.6327 1096.2846 1098.0182 1122.7501 1123.7219 1135.3375 1156.0832 1168.0969 1182.4580 1190.1497 1192.1720 1196.1568 1199.7529 1218.4206 1239.2957 1255.9322 1267.6612 1271.9102 1307.3151 1335.0566 1350.9260 1361.1393 1362.0385 1384.9696 1387.0630 1391.1925 1393.4829 1394.7983 1394.9852 1404.3951 1421.9549 1425.5378 1429.5389 1431.9677 1437.5887 1439.2321 1440.9349 1446.0085 1450.4437 1452.5827 1454.9314 1458.2415 1459.8487 1464.3659 1464.6140 1465.1544 1468.2487 1472.0488 1477.8011 1491.2738 1500.7000 1505.2675 1506.8848 1517.4661 1541.9082 1554.7575 1555.6493 1563.5222 1613.0872 1662.9803 1671.0106 1685.5371 1714.9545 1788.1374 2068.5208 3057.3881 3057.9283 3058.8066 3059.7154 3060.6574 3061.3424 3061.4610 3064.9019 3133.9130 3146.1127 3150.2950 3152.8175 3153.4369 3155.5728 3158.0849 3160.6930 3176.2436 3179.3987 3180.6872 3189.3474 3191.2579 3192.5090 3193.4550 3193.9256 3197.4446 3202.7407 3208.2476 3211.1189 3217.0352 3232.6896 3279.4206</array>
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</module>
