<?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-KIMIK6011</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">27-Nov-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">219</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C33H36NO4Rh)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C33H36NO4Rh)]</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">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(calcfc,ts,noeigentest,maxstep=4)</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="zmat"
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H21NO4.C10H15.Rh/c1-23(2,3)21(25)28-29-17-12-15-7-5-6-13-8-9-14-10-11-16(24-22(26)27-4)20(17)19(14)18(13)15;1-6-7(2)9(4)10(5)8(6)3;/h5-12H,1-4H3;1-5H3;/q-2;;+2/rC33H36NO4Rh/c1-27(2,3)25-37-39(28(4)29(39,5)31(39,7)32(39,8)30(28,39)6)33(40-38-25)17-20-12-10-11-18-13-14-19-15-16-21(34(39)26(35)36-9)24(33)23(19)22(18)20/h10-17H,1-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,68,72,34,26,23,22,24,20,11,8,15,19,14,18,6,10,13,9,7,4,31,63,5,3,32,33,2,16;43,47,59,51,55,38,39,40,41,42;1/E:(1,2,3);(1,2,3,4,5)(6,7,8,9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24-1,25-1,26.1,29.2;6.3,7.3,8.3,9.3,10.3;/rA:75nRhOOC3NC3C3C3C3CC3HC3C3C3H2HC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s1s7;s8;s8;s9;s9s11;s10;s2s10;s11;s13s15;s13;s14;s15;s18;s19;s19s20;s20;s22s23;s22;s23;s24;s26;s5;s31;s31;s33;s34;s34;s34;s1;s1s38;s1s38;s1s39;s1s40s41;s38;s43;s43;s43;s39;s47;s47;s47;s41;s51;s51;s51;s42;s55;s55;s55;s40;s59;s59;s59;s4;s63;s64;s64;s64;s63;s68;s68;s68;s63;s72;s72;s72;/rC:-.8968,-.755,-.2791;-.7754,.9049,2.3583;-2.3232,-.0917,1.1379;-1.9798,.6588,2.0859;-.65,1.2319,-.9043;.681,1.6358,-.9196;1.5496,.8561,-.1213;1.2382,2.6678,-1.7019;2.9463,1.054,-.1655;.9731,-.168,.7264;2.6141,2.8724,-1.7271;.5813,3.2973,-2.2977;3.8028,.2029,.6027;3.4992,2.0752,-.9855;1.8068,-.9534,1.4739;-.0427,.2462,1.4729;3.0209,3.6684,-2.3573;3.2404,-.8154,1.4259;5.2147,.3759,.5408;4.9301,2.2335,-1.0205;1.3908,-1.6975,2.159;4.0983,-1.6434,2.1675;6.0342,-.4772,1.2959;5.7487,1.4244,-.2973;5.3502,3.0231,-1.6496;5.479,-1.474,2.0971;3.6696,-2.4225,2.8032;7.119,-.3505,1.2517;6.8332,1.554,-.3365;6.1347,-2.1268,2.6783;-1.6458,2.0339,-1.3485;-1.5695,3.2069,-1.6804;-2.8239,1.3734,-1.3907;-3.9469,2.117,-1.8097;-3.8618,2.4177,-2.866;-4.8168,1.4592,-1.6877;-4.0841,3.0221,-1.1997;-1.7416,-2.7543,-.4325;-.3326,-2.8512,-.5627;-2.2449,-1.9141,-1.504;.0712,-2.0269,-1.6892;-1.1262,-1.5025,-2.294;-2.5928,-3.4257,.5926;-3.4422,-2.7903,.8769;-2.9973,-4.3671,.1868;-2.0202,-3.6649,1.4985;.5637,-3.7198,.2561;.2659,-3.7313,1.3132;.5025,-4.7541,-.1198;1.6107,-3.3999,.1922;1.4617,-1.8857,-2.2177;2.1997,-1.9034,-1.4042;1.6956,-2.712,-2.9081;1.585,-.9416,-2.765;-1.1755,-.6446,-3.5131;-.2828,-.01,-3.5908;-1.2176,-1.282,-4.4107;-2.0603,.0038,-3.5074;-3.6897,-1.6341,-1.7519;-3.8249,-.8713,-2.5275;-4.2008,-2.554,-2.0784;-4.1824,-1.2814,-.8351;-3.0928,1.329,2.8935;-2.5295,1.9925,4.1506;-1.7791,2.7555,3.8994;-3.3421,2.4807,4.711;-2.0528,1.2556,4.8148;-3.7116,2.3875,1.9625;-4.1425,1.9161,1.0679;-4.5102,2.9321,2.4903;-2.9574,3.1209,1.6351;-4.149,.2822,3.269;-3.7179,-.5113,3.9001;-4.9653,.7586,3.8341;-4.5792,-.1875,2.3732;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,11,8,15,19,14,18,6,13,9,7,4,31,63,38,39,40,41,42,10,5,32,33,3,2,1,16/E:(1,2,3)(4,5,6,7,8)(28,29,30,31,32)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,35.1,39.8,40.2</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-27291.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=(calcfc,ts,noeigentest,maxstep=4) freq=noraman wb97xd/genecp sc</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=4,10=4,11=1,14=-1,18=20,26=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=2,72=10,74=-58,75=-5,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=10/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,18=20,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=4,10=4,11=1,14=-1,18=20,26=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">1/5=1,8=4,11=1,14=-1,18=20,26=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="75">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">103 16 16 12 14 12 12 12 12 12 12 1 12 12 12 1 1 12 12 12 1 12 12 12 1 12 1 1 1 1 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">102.9048000 15.9949146 15.9949146 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 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 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">1 0 0 0 2 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="75">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 18 19 19 20 20 22 22 23 23 24 26 31 31 33 34 34 34 38 38 38 39 39 40 40 41 41 42 43 43 43 47 47 47 51 51 51 55 55 55 59 59 59 63 63 63 64 64 64 68 68 68 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 5 10 38 39 40 41 42 4 16 4 63 6 31 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 18 21 22 23 24 24 25 26 27 26 28 29 30 32 33 34 35 36 37 39 40 43 41 47 42 59 42 51 55 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 64 68 72 65 66 67 69 70 71 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="85">2.1172 2.0975 2.2028 2.1759 2.1893 2.159 2.1315 2.1613 1.2591 1.3246 1.257 1.5298 1.3909 1.3536 1.4141 1.4098 1.4113 1.4491 1.3913 1.0876 1.4311 1.4216 1.3677 1.3269 1.4031 1.0937 1.4251 1.4238 1.4401 1.441 1.0937 1.4041 1.4034 1.4446 1.3593 1.0935 1.3929 1.0931 1.3942 1.0931 1.0929 1.0926 1.2215 1.3513 1.4105 1.1015 1.0974 1.1001 1.4183 1.4518 1.492 1.4531 1.4928 1.4301 1.4924 1.4403 1.4942 1.4915 1.0982 1.1021 1.0981 1.0983 1.1021 1.0967 1.0985 1.1018 1.0982 1.098 1.1017 1.097 1.0962 1.1019 1.0989 1.529 1.5395 1.5337 1.0992 1.1012 1.1006 1.0992 1.1014 1.1017 1.1016 1.1012 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="167">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 A159 A160 A161 A162 A163 A164 A165 A166 A167</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">3 3 3 3 3 3 3 5 5 5 5 5 5 10 10 10 10 10 38 38 39 39 40 4 1 2 2 3 1 1 6 5 5 7 6 6 9 6 6 11 7 7 13 1 1 1 7 7 15 8 8 14 9 9 18 9 9 11 10 10 18 2 13 13 15 13 13 23 14 14 24 18 18 26 19 19 26 19 19 20 22 22 23 5 5 32 31 33 33 33 35 35 36 1 39 39 40 1 38 38 41 1 38 38 42 1 39 39 42 1 40 40 41 38 38 38 44 44 45 39 39 39 48 48 49 41 41 41 52 52 53 42 42 42 56 56 57 40 40 40 60 60 61 4 4 4 64 64 68 63 63 63 65 65 66 63 63 63 69 69 70 63 63 63 73 73 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 26 26 26 31 31 31 33 34 34 34 34 34 34 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 43 43 47 47 47 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 63 63 63 63 63 63 64 64 64 64 64 64 68 68 68 68 68 68 72 72 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">5 10 38 39 40 41 42 10 38 39 40 41 42 38 39 40 41 42 41 42 40 42 41 16 4 3 63 63 6 31 31 7 8 8 9 10 10 11 12 12 13 14 14 7 15 16 15 16 16 14 17 17 18 19 19 11 20 20 18 21 21 10 15 22 22 23 24 24 24 25 25 26 27 27 26 28 28 20 29 29 23 30 30 32 33 33 34 35 36 37 36 37 37 43 40 43 43 47 41 47 47 59 42 59 59 51 42 51 51 55 41 55 55 44 45 46 45 46 46 48 49 50 49 50 50 52 53 54 53 54 54 56 57 58 57 58 58 60 61 62 61 62 62 64 68 72 68 72 72 65 66 67 66 67 67 69 70 71 70 71 71 73 74 75 74 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="167">88.9719 100.5413 94.2138 124.0764 97.3088 159.3398 131.3617 77.5105 153.52 146.9337 114.3895 108.3367 93.5683 127.342 95.48 158.7638 94.3272 127.4304 65.2515 64.8668 64.7458 64.874 65.6623 106.6978 120.513 122.7657 119.7482 117.4461 113.0142 124.9219 121.8916 114.9293 126.6441 118.2973 120.8593 118.3928 120.739 120.5694 119.277 120.149 119.4731 120.2423 120.2748 105.0104 127.8749 71.9472 118.8847 114.3964 109.7818 122.0528 119.0333 118.9059 119.9286 119.8578 120.2136 117.8832 118.6437 123.4718 122.2246 120.0777 117.6738 162.6884 118.7013 119.0365 122.261 118.8068 118.6806 122.5126 121.3354 118.3631 120.3011 120.4802 119.1966 120.3231 120.7481 119.1661 120.0857 121.2051 118.2743 120.5206 120.7133 119.687 119.5994 127.7492 111.228 121.0222 116.4706 111.5441 106.3832 111.6082 109.3628 108.4665 109.434 125.9114 108.4331 126.8073 124.7319 129.8536 107.9703 125.863 126.0486 126.7275 107.641 124.5325 127.7042 126.8878 107.5198 125.9008 126.207 124.5099 108.277 126.2432 125.4574 111.025 109.9271 111.5537 107.7969 108.4057 108.0052 111.7906 109.0057 111.8107 107.6647 108.5366 107.873 111.2066 110.3828 111.219 108.0171 107.9072 107.9769 111.3128 109.5368 111.2463 107.9278 108.3294 108.382 111.5574 109.977 110.8365 108.3031 108.1612 107.89 110.8574 105.9243 109.3458 110.2987 110.4043 109.9127 111.3975 109.8056 111.4157 108.1976 107.8813 108.0197 110.7842 109.9735 111.239 108.5336 108.1814 108.0368 111.2457 109.9259 111.198 107.9212 108.2001 108.2363</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="266">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 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="266">5 10 38 39 40 41 42 3 3 10 10 38 38 39 39 40 40 41 41 42 42 3 3 3 5 5 5 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 3 5 10 41 42 3 5 10 40 42 3 5 10 39 41 3 5 10 38 40 3 5 10 38 39 16 16 4 1 1 2 2 2 3 3 3 1 1 31 31 1 1 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 12 12 7 7 14 14 7 7 13 13 1 1 7 7 16 16 1 7 15 8 8 17 17 9 9 19 19 9 9 18 18 9 9 11 11 10 10 21 21 13 13 15 15 13 13 24 24 13 13 23 23 14 14 25 25 18 18 27 27 19 19 28 28 5 32 31 31 31 40 40 43 43 39 39 43 43 1 1 1 39 39 39 40 40 40 38 38 47 47 1 1 1 38 38 38 41 41 41 38 38 59 59 1 1 1 38 38 38 42 42 42 39 39 51 51 1 1 1 39 39 39 42 42 42 1 1 1 40 40 40 41 41 41 4 4 4 68 68 68 72 72 72 4 4 4 64 64 64 72 72 72 4 4 4 64 64 64 68 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="266">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 31 31 33 33 33 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="266">3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 38 38 38 38 38 39 39 39 39 39 40 40 40 40 40 41 41 41 41 41 42 42 42 42 42 4 4 16 4 4 63 63 63 63 63 63 6 6 6 6 31 31 31 31 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 33 33 34 34 34 39 39 39 39 40 40 40 40 43 43 43 43 43 43 43 43 43 41 41 41 41 47 47 47 47 47 47 47 47 47 42 42 42 42 59 59 59 59 59 59 59 59 59 42 42 42 42 51 51 51 51 51 51 51 51 51 55 55 55 55 55 55 55 55 55 64 64 64 64 64 64 64 64 64 68 68 68 68 68 68 68 68 68 72 72 72 72 72 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="266">4 4 4 4 4 4 4 6 31 6 31 6 31 6 31 6 31 6 31 6 31 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 43 43 43 43 43 47 47 47 47 47 59 59 59 59 59 51 51 51 51 51 55 55 55 55 55 3 63 10 2 63 64 68 72 64 68 72 7 8 7 8 32 33 32 33 9 10 9 10 11 12 11 12 13 14 13 14 1 15 16 1 15 16 14 17 14 17 18 19 18 19 11 20 11 20 18 21 18 21 18 21 2 2 2 9 20 9 20 15 22 15 22 23 24 23 24 24 25 24 25 13 22 13 22 26 27 26 27 26 28 26 28 20 29 20 29 19 29 19 29 23 30 23 30 22 30 22 30 34 34 35 36 37 41 47 41 47 42 59 42 59 44 45 46 44 45 46 44 45 46 42 51 42 51 48 49 50 48 49 50 48 49 50 41 55 41 55 60 61 62 60 61 62 60 61 62 40 55 40 55 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 58 65 66 67 65 66 67 65 66 67 69 70 71 69 70 71 69 70 71 73 74 75 73 74 75 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="266">-65.0131 12.0812 141.3061 116.1538 -179.4748 147.3989 -158.8626 128.1179 -56.595 27.0844 -157.6285 -134.4823 40.8048 -53.6537 121.6334 -134.3218 40.9653 -63.3741 111.913 -100.4997 74.7874 -114.3013 98.333 -3.0548 -27.7361 -175.1018 83.5105 142.0491 -5.3165 -106.7043 119.5143 -27.8514 -129.2391 98.9673 -48.3984 -149.7862 80.1055 -67.2601 -168.6479 57.1428 -90.2229 168.3893 -22.4857 -118.6599 84.1895 159.8777 -156.6988 -77.3398 104.7989 29.3254 -158.755 158.3319 31.7642 -60.4302 178.8266 156.1026 -160.4531 -164.896 49.4774 -28.7866 -158.2025 158.5974 87.2398 -4.5337 -81.5228 159.4871 -158.4534 0.4719 -177.1674 164.9872 -10.0781 167.6124 -12.6063 107.0481 -134.5569 169.6305 -70.7151 47.6799 -20.2623 155.5025 164.2886 -19.9466 177.2544 -2.47 -7.8556 172.42 172.4968 -6.4234 -3.6444 177.4353 -172.9647 6.2636 2.6732 -178.0985 -176.8081 2.0602 2.0867 -179.0449 27.247 178.1584 -49.4158 -151.6746 -0.7632 131.6626 -0.0939 178.8696 -179.3155 -0.352 -1.3542 178.5896 179.7779 -0.2783 0.5466 -179.0505 179.4058 -0.1913 142.1746 -39.6462 -1.3212 176.8581 -135.7271 42.4521 -158.8909 -60.1895 76.429 -1.5341 178.042 179.5011 -0.9228 -0.6399 179.7439 179.4165 -0.1997 -179.554 0.4789 0.3896 -179.5775 0.4708 -179.7531 -179.1022 0.6739 2.0245 -178.3723 -176.1964 3.4068 -0.1547 179.7374 -179.7566 0.1355 -0.231 179.9137 179.7348 -0.1206 -0.2092 179.7395 179.825 -0.2263 -0.2702 179.7822 179.958 0.0104 0.3184 -179.8873 -179.5725 0.2218 -0.1214 -179.9158 179.7327 -0.0618 178.565 -1.1808 66.307 -174.5094 -55.2038 2.2504 -173.9835 -179.6052 4.1609 0.2125 176.4557 -177.9797 -1.7366 52.5187 171.7043 -68.5134 145.611 -95.2034 24.5789 -36.5312 82.6544 -157.5633 -3.849 -177.1772 172.376 -0.9522 53.6518 172.5555 -68.2699 -40.2287 78.675 -162.1505 144.2033 -96.893 22.2816 -2.6177 179.0376 -178.7057 2.9496 81.1353 -158.673 -39.4584 172.3921 -67.4163 51.7984 -12.1345 108.0572 -132.7282 3.9868 -177.6521 177.2888 -4.3501 58.2556 178.1296 -62.0388 -36.2994 83.5746 -156.5937 151.5927 -88.5332 31.2984 56.2857 175.5632 -64.6363 146.5009 -94.2216 25.5789 -31.5694 87.7081 -152.4914 59.3825 179.2252 -61.1429 -57.6168 62.2258 -178.1422 -179.2878 -59.4452 60.1867 61.4513 -178.5691 -58.9186 -178.5286 -58.5491 61.1014 -56.5667 63.4128 -176.9367 61.6308 -178.8899 -59.0477 -60.5919 58.8874 178.7296 177.509 -63.0117 56.8306</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="266">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">4.00e-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">450</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">450</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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 450</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"
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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">0.000004 0.000001 0.001849 0.000252</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">-1.330468e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 18 19 19 20 20 22 22 23 23 24 26 31 31 33 34 34 34 38 38 38 39 39 40 40 41 41 42 43 43 43 47 47 47 51 51 51 55 55 55 59 59 59 63 63 63 64 64 64 68 68 68 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 5 10 38 39 40 41 42 4 16 4 63 6 31 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 18 21 22 23 24 24 25 26 27 26 28 29 30 32 33 34 35 36 37 39 40 43 41 47 42 59 42 51 55 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 64 68 72 65 66 67 69 70 71 73 74 75</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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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                               size="167">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="265">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="74">4 6 7 8 9 10 11 13 14 15 18 19 20 22 23 24 26 31 34 38 39 40 41 42 43 47 51 55 59 63 64 68 72 12 16 17 21 25 27 28 29 30 35 36 37 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 65 66 67 69 70 71 73 74 75 2 3 32 33 5</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">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">2</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">3</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">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">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">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">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">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">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">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">47</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">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">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">51</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">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">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">55</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">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">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">59</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">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">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">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">67</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">69</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">70</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">71</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">72</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">73</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">74</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">75</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">75</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">75</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</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">-0.0907410074</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">C33H36NO4Rh</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="Rh"
                                 id="a1"
                                 x3="0.896844"
                                 y3="0.754964"
                                 z3="-0.279094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.775364"
                                 y3="-0.904895"
                                 z3="2.358297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.323252"
                                 y3="0.091716"
                                 z3="1.137917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.979781"
                                 y3="-0.658839"
                                 z3="2.085939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.649951"
                                 y3="-1.231882"
                                 z3="-0.904297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.680955"
                                 y3="-1.635764"
                                 z3="-0.919571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.549611"
                                 y3="-0.85614"
                                 z3="-0.121314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.238169"
                                 y3="-2.667825"
                                 z3="-1.70185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.94631"
                                 y3="-1.054038"
                                 z3="-0.165522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.973111"
                                 y3="0.168021"
                                 z3="0.726426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.614085"
                                 y3="-2.872365"
                                 z3="-1.727127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.581317"
                                 y3="-3.297331"
                                 z3="-2.297724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.802751"
                                 y3="-0.202874"
                                 z3="0.602715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.499156"
                                 y3="-2.075232"
                                 z3="-0.985516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.806826"
                                 y3="0.953386"
                                 z3="1.47392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.042724"
                                 y3="-0.246202"
                                 z3="1.472933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.020897"
                                 y3="-3.668399"
                                 z3="-2.357252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.24041"
                                 y3="0.815407"
                                 z3="1.425911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.214688"
                                 y3="-0.375845"
                                 z3="0.540829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.930113"
                                 y3="-2.233462"
                                 z3="-1.020481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.390814"
                                 y3="1.697529"
                                 z3="2.158991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.098309"
                                 y3="1.643391"
                                 z3="2.167542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.034208"
                                 y3="0.477187"
                                 z3="1.295916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.748663"
                                 y3="-1.42438"
                                 z3="-0.297269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.350221"
                                 y3="-3.023053"
                                 z3="-1.649584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.479043"
                                 y3="1.4740"
                                 z3="2.097107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.669602"
                                 y3="2.422481"
                                 z3="2.80317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.119026"
                                 y3="0.35053"
                                 z3="1.251674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.833166"
                                 y3="-1.554043"
                                 z3="-0.336467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.134666"
                                 y3="2.126815"
                                 z3="2.678311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.645795"
                                 y3="-2.033866"
                                 z3="-1.348532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="1.569509"
                                 y3="-3.206908"
                                 z3="-1.680345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="2.823933"
                                 y3="-1.373384"
                                 z3="-1.390729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.946923"
                                 y3="-2.116959"
                                 z3="-1.809743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.861765"
                                 y3="-2.417669"
                                 z3="-2.865981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.816789"
                                 y3="-1.459161"
                                 z3="-1.687719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.084062"
                                 y3="-3.02212"
                                 z3="-1.199703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="2.85122"
                                 z3="-0.562749">
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                                 y3="1.914054"
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                        <bondArray>
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                           <bond atomRefs2="a72 a74" order="S"/>
                        </bondArray>
                        <formula concise="C33H36NO4Rh"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">577.2628999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H21NO4.C10H15.Rh/c1-23(2,3)21(25)28-29-17-12-15-7-5-6-13-8-9-14-10-11-16(24-22(26)27-4)20(17)19(14)18(13)15;1-6-7(2)9(4)10(5)8(6)3;/h5-12H,1-4H3;1-5H3;/q-2;;+2/rC33H36NO4Rh/c1-27(2,3)25-37-39(28(4)29(39,5)31(39,7)32(39,8)30(28,39)6)33(40-38-25)17-20-12-10-11-18-13-14-19-15-16-21(34(39)26(35)36-9)24(33)23(19)22(18)20/h10-17H,1-9H3">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1396124 0.0775638 0.0753877</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="145">-19.27809 -19.24959 -19.24652 -19.21038 -14.43458 -10.42173 -10.40891 -10.34088 -10.33705 -10.33550 -10.33432 -10.33367 -10.33186 -10.33041 -10.31077 -10.31047 -10.31025 -10.30869 -10.30528 -10.30337 -10.30212 -10.30195 -10.30108 -10.30086 -10.29978 -10.29956 -10.29904 -10.29891 -10.29777 -10.29772 -10.29632 -10.29595 -10.29557 -10.29172 -10.28861 -10.28298 -10.28255 -10.27843 -3.37221 -2.13940 -2.11180 -2.11002 -1.18352 -1.17092 -1.08147 -1.07075 -1.01315 -1.00195 -0.97952 -0.93614 -0.91822 -0.90546 -0.88867 -0.88387 -0.88262 -0.85388 -0.83621 -0.81824 -0.81487 -0.81383 -0.81151 -0.80875 -0.77850 -0.76924 -0.76595 -0.72588 -0.72139 -0.71968 -0.71622 -0.70942 -0.70166 -0.69252 -0.65221 -0.62938 -0.62029 -0.61896 -0.61137 -0.61114 -0.59529 -0.59065 -0.58462 -0.58148 -0.57105 -0.56654 -0.56291 -0.55862 -0.55015 -0.54415 -0.54036 -0.53192 -0.52276 -0.52014 -0.51802 -0.51748 -0.51634 -0.51615 -0.51256 -0.50644 -0.50421 -0.49937 -0.49629 -0.49080 -0.48882 -0.48630 -0.48518 -0.48149 -0.48028 -0.47899 -0.47620 -0.47317 -0.46988 -0.46090 -0.46001 -0.45728 -0.45517 -0.45251 -0.45000 -0.44377 -0.43779 -0.43718 -0.43323 -0.43144 -0.43074 -0.42713 -0.42075 -0.41086 -0.40635 -0.40582 -0.39870 -0.39615 -0.39230 -0.38401 -0.37524 -0.36697 -0.36515 -0.36097 -0.35659 -0.34365 -0.33768 -0.32772 -0.32062 -0.30717 -0.29651 -0.28886 -0.24248</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="623">-0.01170 0.01783 0.02508 0.03503 0.06472 0.08330 0.10038 0.10962 0.11746 0.12168 0.12313 0.12802 0.13271 0.13953 0.15626 0.15967 0.16298 0.17020 0.17270 0.17635 0.18203 0.18626 0.18949 0.19358 0.19584 0.19694 0.20144 0.20720 0.20937 0.21164 0.21647 0.21869 0.22158 0.22523 0.22783 0.23183 0.23531 0.23831 0.24536 0.24672 0.24837 0.24960 0.25483 0.25585 0.26085 0.26485 0.26755 0.26892 0.26982 0.27930 0.28915 0.29440 0.29605 0.29812 0.30542 0.30767 0.31196 0.31655 0.31952 0.32528 0.32658 0.32967 0.33516 0.33959 0.34062 0.34600 0.34913 0.35325 0.35605 0.35677 0.36115 0.36368 0.37054 0.38160 0.38235 0.38927 0.39842 0.39910 0.40593 0.41069 0.41373 0.41672 0.42017 0.42840 0.43277 0.44127 0.44655 0.44917 0.45298 0.46811 0.47035 0.47723 0.47889 0.48341 0.48595 0.49291 0.49563 0.49893 0.50056 0.50506 0.50701 0.51384 0.51549 0.52149 0.52397 0.53183 0.53555 0.53861 0.54375 0.54653 0.55018 0.55468 0.55651 0.56658 0.56931 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1.09964 1.10710 1.11869 1.12470 1.12690 1.14434 1.15548 1.16240 1.16898 1.17739 1.18820 1.19221 1.20399 1.20873 1.21126 1.21445 1.22429 1.23602 1.23928 1.24868 1.26565 1.26736 1.27373 1.27788 1.28329 1.29199 1.29466 1.29571 1.30082 1.30840 1.31224 1.31797 1.31864 1.32482 1.32755 1.33574 1.33862 1.34255 1.34561 1.35487 1.36668 1.37066 1.37681 1.38094 1.38759 1.39563 1.40358 1.41318 1.41548 1.42317 1.42634 1.42781 1.44223 1.44377 1.45499 1.46289 1.47090 1.48121 1.49424 1.49738 1.50461 1.52451 1.53228 1.53702 1.54129 1.55203 1.55692 1.56213 1.57318 1.57951 1.58707 1.59249 1.59564 1.60858 1.61450 1.61789 1.62339 1.62627 1.62924 1.63014 1.63555 1.63946 1.64359 1.64476 1.64753 1.65450 1.65658 1.66226 1.67385 1.67675 1.68655 1.69085 1.69536 1.70513 1.71808 1.71967 1.73179 1.73605 1.74203 1.74435 1.74901 1.76073 1.76888 1.77185 1.77798 1.77993 1.78204 1.78810 1.79464 1.80654 1.80937 1.81189 1.81705 1.82143 1.82352 1.82804 1.82939 1.83603 1.83987 1.84704 1.85051 1.85305 1.85501 1.85741 1.86182 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2.52221 2.52882 2.53357 2.53524 2.54001 2.54069 2.54974 2.55806 2.57728 2.57933 2.59353 2.59796 2.60215 2.60752 2.63025 2.63258 2.64146 2.65202 2.65594 2.66009 2.68652 2.69563 2.70087 2.70941 2.71633 2.72203 2.72586 2.72895 2.73166 2.73464 2.74894 2.75601 2.76459 2.76782 2.77300 2.77539 2.78296 2.78724 2.78912 2.79717 2.80210 2.80413 2.80717 2.82633 2.83371 2.83920 2.84318 2.85722 2.86185 2.86772 2.87113 2.87991 2.89290 2.90375 2.90899 2.92189 2.93047 2.93530 2.95216 2.95866 2.96364 2.96820 2.97741 2.98409 3.00396 3.00870 3.01185 3.02382 3.02738 3.03257 3.03495 3.03849 3.04549 3.04643 3.05370 3.05720 3.06394 3.06786 3.06878 3.08054 3.08458 3.09067 3.10014 3.11082 3.11683 3.11902 3.12212 3.12740 3.14201 3.14960 3.15345 3.17552 3.18801 3.19427 3.23319 3.24932 3.25452 3.25665 3.28120 3.28999 3.29811 3.33346 3.34258 3.40535 3.42455 3.49026 3.56060 3.57404 3.62737 3.66153 3.75247 3.80630 3.80943 3.85179 3.85934 4.16304 4.17373 4.25940 4.32329 4.33508 4.38891 4.41875 4.44235 4.46057 4.46886 4.48980 4.49857 4.52381 4.53451 4.56134 4.60924 30.75304 102.13992</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <module cmlx:templateRef="mulliken">
                     <module cmlx:templateRef="l601.mullik">
                        <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                        <list cmlx:templateRef="row">
                           <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="75">Rh O O C N C C C C C C H C C C H H C C C H C C C H C H H H H C O O C H H H C C C C C C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="75">-0.146623 -0.337412 -0.369092 0.385681 -0.381308 0.176031 -0.005703 -0.107262 0.042903 -0.096772 -0.070376 0.014827 0.035677 0.000588 -0.122694 0.314215 0.025441 0.032161 -0.000658 -0.035497 0.027256 -0.090039 -0.080198 -0.051770 0.028274 -0.016613 0.028659 0.029649 0.026492 0.041869 0.333581 -0.349878 -0.346832 0.131831 0.047212 0.056765 0.048765 -0.152746 -0.099855 -0.161744 -0.169925 -0.049355 0.089473 0.063601 0.063987 0.061030 0.087153 0.063844 0.065726 0.054331 0.104742 0.060761 0.060118 0.059815 0.085166 0.064457 0.064958 0.061008 0.096873 0.044634 0.055604 0.073656 -0.373234 0.034869 0.040452 0.032696 0.034944 -0.009178 0.049315 0.042518 0.051246 -0.000899 0.041147 0.038911 0.050752</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7119 10.1234 -2.3913</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.0445</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-216.3810 -236.4057 -232.9836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6270 -0.9810 0.4887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2091 -7.8156 -4.3935 2.6270 -0.9810 0.4887</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.3352 142.1959 -53.6302 33.4158 4.4985 -10.8999 66.0771 39.5572 12.2161 -46.0922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11831.8965 -5235.4883 -4826.7420 -40.7078 -183.8882 114.4907 -1.6374 -17.8898 22.3163 -2883.5897 -2870.5677 -1650.3381 132.9972 69.1837 -60.8979</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">C33H36NO4Rh</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="Rh"
                                 id="a1"
                                 x3="0.896699"
                                 y3="0.754545"
                                 z3="-0.292358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.776884"
                                 y3="-0.858931"
                                 z3="2.377176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.319716"
                                 y3="0.115166"
                                 z3="1.133027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.980723"
                                 y3="-0.618014"
                                 z3="2.09603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.655208"
                                 y3="-1.247273"
                                 z3="-0.873771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.67584"
                                 y3="-1.650587"
                                 z3="-0.886417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.546179"
                                 y3="-0.857778"
                                 z3="-0.10278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.231382"
                                 y3="-2.694039"
                                 z3="-1.654565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.942801"
                                 y3="-1.05681"
                                 z3="-0.147013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.971593"
                                 y3="0.180405"
                                 z3="0.729184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.607333"
                                 y3="-2.898201"
                                 z3="-1.68085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.573001"
                                 y3="-3.332634"
                                 z3="-2.238974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.801228"
                                 y3="-0.194759"
                                 z3="0.606731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.493849"
                                 y3="-2.089821"
                                 z3="-0.953458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.807473"
                                 y3="0.975054"
                                 z3="1.464445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.045672"
                                 y3="-0.22159"
                                 z3="1.486293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.012899"
                                 y3="-3.703216"
                                 z3="-2.300278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.240862"
                                 y3="0.835155"
                                 z3="1.416647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.213031"
                                 y3="-0.369088"
                                 z3="0.544443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.924726"
                                 y3="-2.248463"
                                 z3="-0.989821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.393393"
                                 y3="1.729826"
                                 z3="2.139014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.100582"
                                 y3="1.67317"
                                 z3="2.144851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.034371"
                                 y3="0.49413"
                                 z3="1.285804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.745024"
                                 y3="-1.429222"
                                 z3="-0.280225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.343248"
                                 y3="-3.046937"
                                 z3="-1.608692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.481096"
                                 y3="1.502257"
                                 z3="2.074092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.673406"
                                 y3="2.461377"
                                 z3="2.770195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.119053"
                                 y3="0.366495"
                                 z3="1.241078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.82944"
                                 y3="-1.559401"
                                 z3="-0.320181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.138127"
                                 y3="2.162956"
                                 z3="2.64472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.651357"
                                 y3="-2.052888"
                                 z3="-1.31065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="1.576937"
                                 y3="-3.229497"
                                 z3="-1.629976">
                              <property dictRef="g:atomicType">
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H21NO4.C10H15.Rh/c1-23(2,3)21(25)28-29-17-12-15-7-5-6-13-8-9-14-10-11-16(24-22(26)27-4)20(17)19(14)18(13)15;1-6-7(2)9(4)10(5)8(6)3;/h5-12H,1-4H3;1-5H3;/q-2;;+2/rC33H36NO4Rh/c1-27(2,3)25-37-39(28(4)29(39,5)31(39,7)32(39,8)30(28,39)6)33(40-38-25)17-20-12-10-11-18-13-14-19-15-16-21(34(39)26(35)36-9)24(33)23(19)22(18)20/h10-17H,1-9H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,68,72,34,26,23,22,24,20,11,8,15,19,14,18,6,10,13,9,7,4,31,63,5,3,32,33,2,16;43,47,59,51,55,38,39,40,41,42;1/E:(1,2,3);(1,2,3,4,5)(6,7,8,9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24-1,25-1,26.1,29.2;6.3,7.3,8.3,9.3,10.3;/rA:75nRhOOC3NC3C3C3C3CC3HC3C3C3H2HC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s1s7;s8;s8;s9;s9s11;s10;s2s10;s11;s13s15;s13;s14;s15;s18;s19;s19s20;s20;s22s23;s22;s23;s24;s26;s5;s31;s31;s33;s34;s34;s34;s1;s1s38;s1s38;s1s39;s1s40s41;s38;s43;s43;s43;s39;s47;s47;s47;s41;s51;s51;s51;s42;s55;s55;s55;s40;s59;s59;s59;s4;s63;s64;s64;s64;s63;s68;s68;s68;s63;s72;s72;s72;/rC:.8967,.7545,-.2924;.7769,-.8589,2.3772;2.3197,.1152,1.133;1.9807,-.618,2.096;.6552,-1.2473,-.8738;-.6758,-1.6506,-.8864;-1.5462,-.8578,-.1028;-1.2314,-2.694,-1.6546;-2.9428,-1.0568,-.147;-.9716,.1804,.7292;-2.6073,-2.8982,-1.6808;-.573,-3.3326,-2.239;-3.8012,-.1948,.6067;-3.4938,-2.0898,-.9535;-1.8075,.9751,1.4644;.0457,-.2216,1.4863;-3.0129,-3.7032,-2.3003;-3.2409,.8352,1.4166;-5.213,-.3691,.5444;-4.9247,-2.2485,-.9898;-1.3934,1.7298,2.139;-4.1006,1.6732,2.1449;-6.0344,.4941,1.2858;-5.745,-1.4292,-.2802;-5.3432,-3.0469,-1.6087;-5.4811,1.5023,2.0741;-3.6734,2.4614,2.7702;-7.1191,.3665,1.2411;-6.8294,-1.5594,-.3202;-6.1381,2.163,2.6447;1.6514,-2.0529,-1.3107;1.5769,-3.2295,-1.63;2.8283,-1.3907,-1.3608;3.9524,-2.1353,-1.7746;3.8661,-2.4465,-2.8278;4.8208,-1.4742,-1.6604;4.0929,-3.0343,-1.1563;1.733,2.7458,-.4828;.3234,2.8345,-.6147;2.2395,1.8878,-1.5374;-.0774,1.9872,-1.724;1.1217,1.4547,-2.3173;2.5813,3.4383,.5314;3.4333,2.8114,.8267;2.9819,4.3747,.1106;2.0075,3.6898,1.4333;-.5758,3.7144,.1896;-.2814,3.7397,1.2475;-.5133,4.7436,-.1995;-1.6225,3.3934,.1268;-1.4681,1.824,-2.2468;-2.2052,1.8593,-1.433;-1.7081,2.6292,-2.9595;-1.5864,.8641,-2.7671;1.1721,.57,-3.5178;.289,-.0803,-3.5715;1.1942,1.1871,-4.4302;2.0672,-.064,-3.5078;3.6854,1.6056,-1.7786;3.8228,.8305,-2.5415;4.1957,2.5208,-2.1194;4.1772,1.2685,-.8555;3.0954,-1.2741,2.9122;2.5349,-1.9126,4.1835;1.7831,-2.6796,3.9495;3.3488,-2.3906,4.7507;2.0609,-1.1623,4.8346;3.7091,-2.3514,1.9995;4.1416,-1.8978,1.0965;4.5057,-2.8898,2.5365;2.9517,-3.0873,1.6854;4.1547,-.2224,3.2645;3.7276,.5827,3.8833;4.9725,-.6903,3.8346;4.5822,.2304,2.3588;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,11,8,15,19,14,18,6,13,9,7,4,31,63,38,39,40,41,42,10,5,32,33,3,2,1,16/E:(1,2,3)(4,5,6,7,8)(28,29,30,31,32)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,35.1,39.8,40.2</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1399416 0.0775997 0.0754904</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= 803 803 803 803 803 MxSgAt= 75 MxSgA2= 75.</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= 803 803 803 803 803 MxSgAt= 75 MxSgA2= 75.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    75.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     76 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=1111111111111111111111111</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 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=    5368707598 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   228 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  0 Test12= 9.03D-14 1.00D-09 XBig12= 1.18D-01 6.63D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  1 Test12= 9.03D-14 1.00D-09 XBig12= 5.00D-02 4.91D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  2 Test12= 9.03D-14 1.00D-09 XBig12= 4.12D-03 1.52D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  3 Test12= 9.03D-14 1.00D-09 XBig12= 8.31D-05 8.63D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  4 Test12= 9.03D-14 1.00D-09 XBig12= 1.02D-06 7.26D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  5 Test12= 9.03D-14 1.00D-09 XBig12= 8.63D-09 5.68D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">198 vectors produced by pass  6 Test12= 9.03D-14 1.00D-09 XBig12= 5.60D-11 3.89D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">96 vectors produced by pass  7 Test12= 9.03D-14 1.00D-09 XBig12= 3.21D-13 2.88D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  8 Test12= 9.03D-14 1.00D-09 XBig12= 3.98D-15 2.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass  9 Test12= 9.03D-14 1.00D-09 XBig12= 3.12D-15 3.42D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass 10 Test12= 9.03D-14 1.00D-09 XBig12= 3.86D-15 2.67D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 11 Test12= 9.03D-14 1.00D-09 XBig12= 2.03D-15 1.92D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 12 Test12= 9.03D-14 1.00D-09 XBig12= 1.06D-15 1.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 13 Test12= 9.03D-14 1.00D-09 XBig12= 5.33D-16 1.07D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 14 Test12= 9.03D-14 1.00D-09 XBig12= 2.95D-16 1.71D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.05D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1666 with   228 vectors.</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">587.967 -21.056 482.481 -49.243 73.136 434.729</array>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.46039160e+00 3.98285757e+00 -9.40799864e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="75">45 8 8 6 7 6 6 6 6 6 6 1 6 6 6 1 1 6 6 6 1 6 6 6 1 6 1 1 1 1 6 8 8 6 1 1 1 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132438 -0.002686544 -0.001962674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225026 0.000044684 0.000062745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727525 -0.000264933 -0.000870236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048233 0.000301465 0.000378675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000139491 -0.000181924 0.000388997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066976 0.000016741 0.000010157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110402 -0.000038205 -0.000044103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000650 -0.000019048 0.000003054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041052 -0.000038633 -0.000039631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043423 0.000231284 0.000293542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005377 0.000001548 -0.000010154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006535 0.000001212 -0.000001067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004018 -0.000003715 0.000003032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013922 -0.000013733 0.000013562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066942 0.000003488 0.000068002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265600 -0.000263692 -0.000328868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000223 -0.000002242 0.000002428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020453 -0.000037084 -0.000040971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003732 0.000000569 0.000005766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009003 -0.000000608 -0.000000006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006815 0.000037279 0.000012909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000481 -0.000003852 -0.000006835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005789 -0.000003109 -0.000004248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006051 -0.000004941 0.000000164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000971 -0.000003522 0.000000308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004362 0.000003464 -0.000000772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000750 -0.000004253 -0.000002215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000229 -0.000005238 -0.000001915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000864 -0.000004250 -0.000001365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000414 -0.000005305 -0.000001355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003452 0.000229570 -0.000082320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002625 -0.000069442 0.000000922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106329 -0.000069318 0.000063656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075103 0.000028351 -0.000012019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010494 -0.000008521 0.000009341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007327 0.000002747 0.000002070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007207 -0.000005723 0.000004059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422583 0.001041066 -0.000346536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000335925 0.001159080 -0.000248935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844178 -0.000018029 0.000545614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759498 0.000175067 0.000606335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220891 0.000144423 0.001311184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104430 -0.000053405 0.000123845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021394 -0.000014280 0.000028545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004564 0.000006344 0.000019951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013407 -0.000004721 0.000029889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099682 -0.000048021 0.000128419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015660 -0.000008861 0.000021990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006555 0.000011327 0.000016197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013904 -0.000007856 0.000019209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149703 0.000071933 -0.000024541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024586 0.000003451 -0.000008719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010929 0.000014079 0.000011525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023228 0.000006220 -0.000009786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005949 0.000135553 -0.000109706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001899 0.000021450 -0.000017016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001958 0.000027285 -0.000004082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008620 0.000027293 -0.000015548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161524 0.000106644 0.000015515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021235 0.000015915 -0.000001362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003353 0.000021758 0.000011182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043582 0.000009041 -0.000007587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033557 -0.000018426 0.000004964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010689 0.000001140 -0.000000609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001763 0.000000642 0.000001714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003462 -0.000002772 -0.000005398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000605 -0.000000766 -0.000000013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012358 0.000006446 -0.000013601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012941 0.000010086 -0.000001629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005190 -0.000005844 -0.000000027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002132 0.000002448 0.000002175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003059 -0.000007355 0.000007584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000938 0.000003313 -0.000000187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005665 0.000003431 -0.000006307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014103 0.000000330 0.000003113</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.002686544</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000309646</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">-1743.96479730156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.96480010090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002799332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.96480027739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.96480028108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.96480028591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.96480028637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.96480028650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.96480028662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1743.96480028676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</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">-1743.96480029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.656214621774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.438174351236e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.804412034517e+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=     2063289 IEndB=     2063289 NGot=  5368709120 MDV=  5367337334</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367337334 LenY=  5366662472</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">PT272152.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-27T05:15:34.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 13 14 15 18 19 20 22 23 24 26 31 32 33 34 38 39 40 41 42 43 47 51 55 59 63 64 68 72</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Rh O O C N C C C C C C C C C C C C C C C C C O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.146623 -0.023197 -0.369092 0.385681 -0.381308 0.176031 -0.005703 -0.092436 0.042903 -0.096772 -0.044934 0.035677 0.000588 -0.095438 0.032161 -0.000658 -0.007223 -0.061380 -0.050549 -0.025278 0.025256 0.333581 -0.349878 -0.346832 0.284573 -0.152746 -0.099855 -0.161744 -0.169925 -0.049355 0.278090 0.271054 0.285436 0.275588 0.270767 -0.373234 0.142961 0.133901 0.129912</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="145">-19.27791 -19.24998 -19.24745 -19.21036 -14.43417 -10.42162 -10.40952 -10.34088 -10.33702 -10.33549 -10.33418 -10.33353 -10.33165 -10.33038 -10.31066 -10.31037 -10.31015 -10.30895 -10.30516 -10.30311 -10.30206 -10.30189 -10.30098 -10.30077 -10.29968 -10.29949 -10.29907 -10.29883 -10.29779 -10.29766 -10.29627 -10.29580 -10.29560 -10.29116 -10.28846 -10.28311 -10.28269 -10.27856 -3.37249 -2.13987 -2.11210 -2.11029 -1.18341 -1.17174 -1.08140 -1.07150 -1.01352 -1.00181 -0.97940 -0.93603 -0.91805 -0.90575 -0.88872 -0.88394 -0.88256 -0.85376 -0.83604 -0.81813 -0.81478 -0.81378 -0.81151 -0.80863 -0.77839 -0.76938 -0.76610 -0.72614 -0.72158 -0.71992 -0.71640 -0.70933 -0.70183 -0.69243 -0.65210 -0.62931 -0.62049 -0.61917 -0.61165 -0.61118 -0.59571 -0.59068 -0.58483 -0.58148 -0.57124 -0.56662 -0.56314 -0.55864 -0.55019 -0.54433 -0.54051 -0.53182 -0.52281 -0.52009 -0.51799 -0.51744 -0.51640 -0.51611 -0.51247 -0.50651 -0.50410 -0.49951 -0.49618 -0.49092 -0.48894 -0.48626 -0.48518 -0.48146 -0.48020 -0.47891 -0.47627 -0.47319 -0.46992 -0.46103 -0.45980 -0.45720 -0.45537 -0.45244 -0.44987 -0.44363 -0.43768 -0.43728 -0.43308 -0.43159 -0.43083 -0.42709 -0.42068 -0.41083 -0.40651 -0.40600 -0.39869 -0.39622 -0.39286 -0.38421 -0.37513 -0.36733 -0.36532 -0.36118 -0.35658 -0.34359 -0.33779 -0.32771 -0.32062 -0.30720 -0.29649 -0.28895 -0.24236</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="623">-0.01133 0.01813 0.02606 0.03516 0.06503 0.08344 0.09988 0.10965 0.11775 0.12205 0.12334 0.12792 0.13272 0.13966 0.15633 0.15973 0.16297 0.17022 0.17269 0.17645 0.18218 0.18629 0.18944 0.19362 0.19582 0.19706 0.20150 0.20715 0.20949 0.21178 0.21649 0.21879 0.22178 0.22512 0.22777 0.23201 0.23532 0.23845 0.24533 0.24678 0.24833 0.24960 0.25491 0.25604 0.26101 0.26481 0.26788 0.26887 0.27002 0.27942 0.28912 0.29432 0.29623 0.29800 0.30567 0.30777 0.31209 0.31687 0.31934 0.32551 0.32661 0.32963 0.33533 0.33967 0.34085 0.34595 0.34918 0.35330 0.35589 0.35685 0.36127 0.36403 0.37089 0.38166 0.38250 0.38962 0.39859 0.39926 0.40608 0.41088 0.41404 0.41687 0.42019 0.42860 0.43312 0.44160 0.44687 0.44958 0.45380 0.46832 0.47052 0.47735 0.47910 0.48374 0.48576 0.49291 0.49586 0.49906 0.50090 0.50519 0.50740 0.51395 0.51556 0.52179 0.52393 0.53181 0.53555 0.53887 0.54375 0.54671 0.55026 0.55482 0.55663 0.56667 0.56951 0.57574 0.57823 0.58397 0.58651 0.59283 0.59422 0.59848 0.61181 0.61580 0.61595 0.62215 0.62624 0.62827 0.63020 0.63897 0.64222 0.65007 0.65383 0.65737 0.66333 0.66588 0.67190 0.67312 0.67688 0.68061 0.68389 0.68613 0.69085 0.69552 0.69592 0.70290 0.70518 0.71160 0.71699 0.72085 0.72278 0.72777 0.73133 0.73247 0.73409 0.73868 0.74018 0.74349 0.74451 0.74662 0.74847 0.75093 0.75284 0.75618 0.75947 0.76024 0.76257 0.76375 0.76615 0.77009 0.77168 0.77631 0.77861 0.78174 0.78239 0.78601 0.78825 0.78940 0.79403 0.79643 0.79773 0.80012 0.80264 0.80563 0.80843 0.80958 0.81361 0.81510 0.82066 0.82455 0.82623 0.82733 0.83125 0.83538 0.83794 0.84450 0.84616 0.85218 0.85395 0.85418 0.86172 0.86210 0.87125 0.87296 0.87774 0.87835 0.88079 0.88728 0.89323 0.89561 0.89997 0.90205 0.90631 0.90892 0.91407 0.91673 0.92436 0.92592 0.93204 0.93733 0.94850 0.94888 0.95469 0.96693 0.97052 0.97853 0.99013 0.99760 1.00172 1.01055 1.02502 1.03532 1.03764 1.04464 1.05169 1.05669 1.06880 1.07076 1.09135 1.09636 1.09985 1.10699 1.11964 1.12513 1.12721 1.14491 1.15596 1.16308 1.16926 1.17768 1.18891 1.19278 1.20464 1.20941 1.21223 1.21569 1.22469 1.23651 1.23948 1.24934 1.26605 1.26760 1.27355 1.27821 1.28410 1.29223 1.29503 1.29624 1.30088 1.30878 1.31266 1.31850 1.31869 1.32541 1.32807 1.33584 1.33934 1.34322 1.34587 1.35489 1.36667 1.37120 1.37737 1.38147 1.38813 1.39648 1.40385 1.41358 1.41622 1.42343 1.42661 1.42853 1.44169 1.44412 1.45515 1.46302 1.47121 1.48110 1.49485 1.49704 1.50443 1.52503 1.53266 1.53665 1.54140 1.55143 1.55745 1.56266 1.57319 1.57986 1.58798 1.59288 1.59556 1.60919 1.61445 1.61814 1.62373 1.62696 1.62906 1.62998 1.63558 1.63968 1.64359 1.64474 1.64776 1.65457 1.65667 1.66237 1.67414 1.67710 1.68636 1.69087 1.69581 1.70505 1.71845 1.72048 1.73235 1.73619 1.74219 1.74470 1.74933 1.76107 1.76899 1.77213 1.77803 1.78075 1.78200 1.78847 1.79502 1.80748 1.80964 1.81189 1.81786 1.82178 1.82386 1.82855 1.82992 1.83592 1.84037 1.84751 1.85048 1.85276 1.85549 1.85777 1.86167 1.86491 1.86523 1.86878 1.87255 1.87394 1.87590 1.88365 1.88767 1.89184 1.89311 1.89573 1.89853 1.90488 1.90802 1.91392 1.91459 1.91933 1.92150 1.93058 1.93340 1.93600 1.94204 1.94307 1.94923 1.95099 1.95240 1.95572 1.96536 1.96593 1.97124 1.97348 1.98199 1.98665 1.98939 1.99175 1.99966 2.00168 2.00675 2.01323 2.01716 2.02208 2.02593 2.02735 2.03242 2.03620 2.04507 2.04802 2.05011 2.05637 2.05847 2.06993 2.07200 2.07446 2.08652 2.09950 2.10143 2.10403 2.10874 2.11136 2.11615 2.12120 2.12647 2.13134 2.13482 2.14657 2.14775 2.15445 2.16242 2.16859 2.16909 2.17616 2.18392 2.18598 2.19159 2.19294 2.20492 2.20933 2.21028 2.22541 2.22943 2.23282 2.23621 2.24702 2.24938 2.26255 2.26681 2.28363 2.28605 2.28940 2.29878 2.30302 2.30738 2.31045 2.31093 2.31160 2.32063 2.32266 2.33204 2.33643 2.34547 2.35142 2.35831 2.36124 2.37170 2.37392 2.38403 2.39642 2.40371 2.41060 2.42060 2.42840 2.43144 2.43787 2.44270 2.45433 2.45869 2.46534 2.46709 2.47521 2.48042 2.49634 2.49924 2.50573 2.51150 2.51798 2.52197 2.52843 2.53361 2.53554 2.54004 2.54075 2.54963 2.55796 2.57773 2.57927 2.59369 2.59790 2.60336 2.60749 2.63099 2.63243 2.64234 2.65220 2.65616 2.66055 2.68747 2.69610 2.70205 2.71008 2.71706 2.72197 2.72615 2.72987 2.73237 2.73478 2.74953 2.75635 2.76526 2.76828 2.77365 2.77605 2.78395 2.78755 2.78961 2.79779 2.80296 2.80503 2.80814 2.82676 2.83484 2.83908 2.84335 2.85738 2.86262 2.86779 2.87129 2.88000 2.89457 2.90384 2.90893 2.92283 2.93094 2.93546 2.95219 2.95889 2.96363 2.96808 2.97776 2.98450 3.00479 3.00874 3.01227 3.02403 3.02750 3.03253 3.03534 3.03864 3.04535 3.04712 3.05378 3.05764 3.06451 3.06804 3.06889 3.08113 3.08510 3.09060 3.10030 3.11103 3.11693 3.11924 3.12226 3.12778 3.14255 3.14970 3.15382 3.17736 3.18829 3.19484 3.23377 3.24943 3.25479 3.25671 3.28125 3.29022 3.29751 3.33324 3.34286 3.40630 3.42524 3.48979 3.56205 3.57557 3.62771 3.66159 3.75258 3.80629 3.81014 3.85488 3.86037 4.16383 4.17427 4.25951 4.32424 4.33589 4.39063 4.42033 4.44303 4.46060 4.46881 4.49048 4.49964 4.52525 4.53576 4.56220 4.61136 30.75821 102.14153</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="75">Rh O O C N C C C C C C H C C C H H C C C H C C C H C H H H H C O O C H H H C C C C C C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="75">-0.149962 -0.335214 -0.369204 0.386378 -0.381236 0.175573 -0.005196 -0.107448 0.042683 -0.099313 -0.070700 0.014730 0.035550 0.000780 -0.123291 0.314474 0.025336 0.032127 -0.000681 -0.035591 0.026737 -0.090182 -0.080393 -0.051893 0.028210 -0.016621 0.028540 0.029569 0.026426 0.041810 0.333338 -0.349689 -0.346963 0.131684 0.047212 0.056779 0.048717 -0.153356 -0.099265 -0.159644 -0.169543 -0.050551 0.089805 0.063671 0.063821 0.061162 0.088380 0.063704 0.065523 0.054287 0.106973 0.060465 0.059926 0.059562 0.086609 0.064605 0.064863 0.060145 0.097276 0.044638 0.055413 0.073865 -0.373834 0.034972 0.040571 0.032852 0.035082 -0.008906 0.049210 0.042692 0.051455 -0.000815 0.041300 0.039059 0.050956</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">1.47376214e+00 3.94394436e+00 -9.92626742e-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">3.7459 10.0245 -2.5230</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.9949</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-216.4696 -236.6075 -232.9633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5711 -0.8485 0.5341</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2105 -7.9274 -4.2831 2.5711 -0.8485 0.5341</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">107.5019 142.3605 -55.0063 31.8801 4.4698 -10.8947 67.6819 38.0126 11.5454 -45.6461</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11830.2495 -5217.0731 -4824.6632 -45.1568 -179.9251 117.7251 -0.7326 -13.3952 21.3906 -2877.8160 -2872.6756 -1646.6154 131.3720 66.1031 -63.3379</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="623">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="623">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="145">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="145">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1743.9648003</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.898E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.466E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.0844004,-5.9128143,-3.1715861,1.8989418,0.594191,-0.3507132</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C33H36N1O4Rh1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4801054 -3.9584276 -0.9231029</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Rh"
                        id="a1"
                        x3="-0.89851246"
                        y3="-0.75979975"
                        z3="-0.27865584">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005281 0.000012835 0.000009241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000697 -0.000001024 0.000003276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002555 0.000003523 -0.000003126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002003 -0.000001898 0.000002085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000681 -0.000003196 -0.000008698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000738 0.000000233 0.000003824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000818 -0.000001738 -0.000000263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000940 0.000000345 0.000001467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000358 -0.000001482 0.000001523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000647 0.000001798 -0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001554 -0.000000111 0.000001695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000983 0.000001317 0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000184 -0.000003215 -0.000000840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001096 -0.000001426 0.000000347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000496 -0.000003434 -0.000002587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002355 -0.000007925 0.000000889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001768 -0.000000111 0.000002168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000260 -0.000003216 -0.000000117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000228 -0.000002677 0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001241 -0.000001958 0.000000962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000949 -0.000001476 -0.000000631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000755 -0.000003971 -0.000001419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000150 -0.000004179 -0.000000725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000846 -0.000003135 -0.000000123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001497 -0.000001831 0.000001497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000585 -0.000004375 -0.000001441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001063 -0.000003858 -0.000001927</array>
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                  </atom>
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                        id="a71"
                        x3="2.951731"
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                  </atom>
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                  </atom>
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                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a55" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a47 a49" order="S"/>
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                  <bond atomRefs2="a72 a75" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
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               <formula concise="C33H36NO4Rh"/>
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:64,68,72,34,26,23,22,24,20,11,8,15,19,14,18,6,10,13,9,7,4,31,63,5,3,32,33,2,16;43,47,59,51,55,38,39,40,41,42;1/E:(1,2,3);(1,2,3,4,5)(6,7,8,9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24-1,25-1,26.1,29.2;6.3,7.3,8.3,9.3,10.3;/rA:75nRhOOC3NC3C3C3C3CC3HC3C3C3H2HC3C3C3HC3C3C3HC3HHHHC3O1OCHHHCCCCCCHHHCHHHCHHHCHHHCHHHCCHHHCHHHCHHH/rB:;s1;s2s3;s1;s5;s6;s6;s7;s1s7;s8;s8;s9;s9s11;s10;s2s10;s11;s13s15;s13;s14;s15;s18;s19;s19s20;s20;s22s23;s22;s23;s24;s26;s5;s31;s31;s33;s34;s34;s34;s1;s1s38;s1s38;s1s39;s1s40s41;s38;s43;s43;s43;s39;s47;s47;s47;s41;s51;s51;s51;s42;s55;s55;s55;s40;s59;s59;s59;s4;s63;s64;s64;s64;s63;s68;s68;s68;s63;s72;s72;s72;/rC:.8967,.7545,-.2924;.7769,-.8589,2.3772;2.3197,.1152,1.133;1.9807,-.618,2.096;.6552,-1.2473,-.8738;-.6758,-1.6506,-.8864;-1.5462,-.8578,-.1028;-1.2314,-2.694,-1.6546;-2.9428,-1.0568,-.147;-.9716,.1804,.7292;-2.6073,-2.8982,-1.6808;-.573,-3.3326,-2.239;-3.8012,-.1948,.6067;-3.4938,-2.0898,-.9535;-1.8075,.9751,1.4644;.0457,-.2216,1.4863;-3.0129,-3.7032,-2.3003;-3.2409,.8352,1.4166;-5.213,-.3691,.5444;-4.9247,-2.2485,-.9898;-1.3934,1.7298,2.139;-4.1006,1.6732,2.1449;-6.0344,.4941,1.2858;-5.745,-1.4292,-.2802;-5.3432,-3.0469,-1.6087;-5.4811,1.5023,2.0741;-3.6734,2.4614,2.7702;-7.1191,.3665,1.2411;-6.8294,-1.5594,-.3202;-6.1381,2.163,2.6447;1.6514,-2.0529,-1.3107;1.5769,-3.2295,-1.63;2.8283,-1.3907,-1.3608;3.9524,-2.1353,-1.7746;3.8661,-2.4465,-2.8278;4.8208,-1.4742,-1.6604;4.0929,-3.0343,-1.1563;1.733,2.7458,-.4828;.3234,2.8345,-.6147;2.2395,1.8878,-1.5374;-.0774,1.9872,-1.724;1.1217,1.4547,-2.3173;2.5813,3.4383,.5314;3.4333,2.8114,.8267;2.9819,4.3747,.1106;2.0075,3.6898,1.4333;-.5758,3.7144,.1896;-.2814,3.7397,1.2475;-.5133,4.7436,-.1995;-1.6225,3.3934,.1268;-1.4681,1.824,-2.2468;-2.2052,1.8593,-1.433;-1.7081,2.6292,-2.9595;-1.5864,.8641,-2.7671;1.1721,.57,-3.5178;.289,-.0803,-3.5715;1.1942,1.1871,-4.4302;2.0672,-.064,-3.5078;3.6854,1.6056,-1.7786;3.8228,.8305,-2.5415;4.1957,2.5208,-2.1194;4.1772,1.2685,-.8555;3.0954,-1.2741,2.9122;2.5349,-1.9126,4.1835;1.7831,-2.6796,3.9495;3.3488,-2.3906,4.7507;2.0609,-1.1623,4.8346;3.7091,-2.3514,1.9995;4.1416,-1.8978,1.0965;4.5057,-2.8898,2.5365;2.9517,-3.0873,1.6854;4.1547,-.2224,3.2645;3.7276,.5827,3.8833;4.9725,-.6903,3.8346;4.5822,.2304,2.3588;/R:/0/N:64,68,72,43,47,59,51,55,34,26,23,22,24,20,11,8,15,19,14,18,6,13,9,7,4,31,63,38,39,40,41,42,10,5,32,33,3,2,1,16/E:(1,2,3)(4,5,6,7,8)(28,29,30,31,32)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,35.1,39.8,40.2</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">103 16 16 12 14 12 12 12 12 12 12 1 12 12 12 1 1 12 12 12 1 12 12 12 1 12 1 1 1 1 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="75">1 0 0 0 2 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 0 1 1 1 1 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
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                  </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-27292.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="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 18 19 19 20 20 22 22 23 23 24 26 31 31 33 34 34 34 38 38 38 39 39 40 40 41 41 42 43 43 43 47 47 47 51 51 51 55 55 55 59 59 59 63 63 63 64 64 64 68 68 68 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 5 10 38 39 40 41 42 4 16 4 63 6 31 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 18 21 22 23 24 24 25 26 27 26 28 29 30 32 33 34 35 36 37 39 40 43 41 47 42 59 42 51 55 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 64 68 72 65 66 67 69 70 71 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="85">2.1132 2.0985 2.2054 2.1682 2.1815 2.1535 2.1255 2.1544 1.2595 1.317 1.2569 1.5294 1.3909 1.3536 1.4143 1.4098 1.4114 1.4492 1.3913 1.0876 1.4311 1.4217 1.3678 1.3303 1.403 1.0937 1.425 1.4239 1.4401 1.441 1.0937 1.4042 1.4033 1.4446 1.3593 1.0935 1.3929 1.0931 1.3942 1.0931 1.0929 1.0926 1.2214 1.3514 1.4104 1.1015 1.0974 1.1001 1.4186 1.4509 1.4925 1.4522 1.4932 1.4301 1.4928 1.4399 1.4947 1.4921 1.0983 1.102 1.0981 1.0983 1.1021 1.0966 1.0985 1.1018 1.0983 1.0981 1.1017 1.0969 1.0963 1.1018 1.0989 1.529 1.5396 1.5337 1.0992 1.1012 1.1006 1.0992 1.1014 1.1017 1.1016 1.1012 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="167">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 A159 A160 A161 A162 A163 A164 A165 A166 A167</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">3 3 3 3 3 3 3 5 5 5 5 5 5 10 10 10 10 10 38 38 39 39 40 4 1 2 2 3 1 1 6 5 5 7 6 6 9 6 6 11 7 7 13 1 1 1 7 7 15 8 8 14 9 9 18 9 9 11 10 10 18 2 13 13 15 13 13 23 14 14 24 18 18 26 19 19 26 19 19 20 22 22 23 5 5 32 31 33 33 33 35 35 36 1 39 39 40 1 38 38 41 1 38 38 42 1 39 39 42 1 40 40 41 38 38 38 44 44 45 39 39 39 48 48 49 41 41 41 52 52 53 42 42 42 56 56 57 40 40 40 60 60 61 4 4 4 64 64 68 63 63 63 65 65 66 63 63 63 69 69 70 63 63 63 73 73 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 26 26 26 31 31 31 33 34 34 34 34 34 34 38 38 38 38 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 43 43 47 47 47 47 47 47 51 51 51 51 51 51 55 55 55 55 55 55 59 59 59 59 59 59 63 63 63 63 63 63 64 64 64 64 64 64 68 68 68 68 68 68 72 72 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">5 10 38 39 40 41 42 10 38 39 40 41 42 38 39 40 41 42 41 42 40 42 41 16 4 3 63 63 6 31 31 7 8 8 9 10 10 11 12 12 13 14 14 7 15 16 15 16 16 14 17 17 18 19 19 11 20 20 18 21 21 10 15 22 22 23 24 24 24 25 25 26 27 27 26 28 28 20 29 29 23 30 30 32 33 33 34 35 36 37 36 37 37 43 40 43 43 47 41 47 47 59 42 59 59 51 42 51 51 55 41 55 55 44 45 46 45 46 46 48 49 50 49 50 50 52 53 54 53 54 54 56 57 58 57 58 58 60 61 62 61 62 62 64 68 72 68 72 72 65 66 67 66 67 67 69 70 71 70 71 71 73 74 75 74 75 75</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="167">88.6104 100.3268 94.4376 124.4131 97.4304 159.7833 131.4527 77.438 153.6593 146.966 114.4283 108.2923 93.5324 127.3406 95.3951 158.9136 94.2867 127.4789 65.48 65.0826 64.9566 65.0823 65.8667 106.6849 120.775 122.71 119.6991 117.5506 112.9087 124.924 121.922 114.9194 126.6335 118.3153 120.8327 118.4049 120.7533 120.573 119.2642 120.1582 119.4776 120.2507 120.2614 104.8605 127.9862 72.2105 118.85 114.4214 109.6913 122.0433 119.0415 118.9075 119.9212 119.864 120.2148 117.8937 118.6523 123.4528 122.2537 120.0743 117.6496 162.8983 118.6969 119.0334 122.2688 118.8088 118.6818 122.5094 121.3354 118.3605 120.3037 120.4818 119.1942 120.3239 120.7446 119.1657 120.0896 121.2028 118.2722 120.525 120.7152 119.6879 119.5966 127.7971 111.1781 121.0241 116.5045 111.5463 106.3858 111.6097 109.3699 108.4541 109.4336 125.8485 108.4327 126.7969 124.7467 129.8276 107.9871 125.8072 126.0945 126.7202 107.6195 124.5631 127.7128 126.7729 107.5016 125.987 126.1806 124.5454 108.3095 126.2925 125.3755 111.0249 109.9606 111.5531 107.7987 108.3806 107.9948 111.7819 109.0244 111.8029 107.6574 108.5245 107.8913 111.2026 110.4319 111.1812 108.0344 107.87 107.9898 111.3054 109.5638 111.2826 107.8978 108.3247 108.3578 111.5592 109.9692 110.8391 108.3054 108.1524 107.9002 110.8356 105.9195 109.3814 110.2927 110.3969 109.9179 111.4141 109.7922 111.4109 108.1903 107.8784 108.0316 110.8019 109.9598 111.2481 108.5213 108.1758 108.0409 111.2452 109.9058 111.2129 107.9247 108.2118 108.2266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="266">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 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="266">5 10 38 39 40 41 42 3 3 10 10 38 38 39 39 40 40 41 41 42 42 3 3 3 5 5 5 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 3 5 10 41 42 3 5 10 40 42 3 5 10 39 41 3 5 10 38 40 3 5 10 38 39 16 16 4 1 1 2 2 2 3 3 3 1 1 31 31 1 1 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 12 12 7 7 14 14 7 7 13 13 1 1 7 7 16 16 1 7 15 8 8 17 17 9 9 19 19 9 9 18 18 9 9 11 11 10 10 21 21 13 13 15 15 13 13 24 24 13 13 23 23 14 14 25 25 18 18 27 27 19 19 28 28 5 32 31 31 31 40 40 43 43 39 39 43 43 1 1 1 39 39 39 40 40 40 38 38 47 47 1 1 1 38 38 38 41 41 41 38 38 59 59 1 1 1 38 38 38 42 42 42 39 39 51 51 1 1 1 39 39 39 42 42 42 1 1 1 40 40 40 41 41 41 4 4 4 68 68 68 72 72 72 4 4 4 64 64 64 72 72 72 4 4 4 64 64 64 68 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="266">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 31 31 33 33 33 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="266">3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 38 38 38 38 38 39 39 39 39 39 40 40 40 40 40 41 41 41 41 41 42 42 42 42 42 4 4 16 4 4 63 63 63 63 63 63 6 6 6 6 31 31 31 31 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 33 33 34 34 34 39 39 39 39 40 40 40 40 43 43 43 43 43 43 43 43 43 41 41 41 41 47 47 47 47 47 47 47 47 47 42 42 42 42 59 59 59 59 59 59 59 59 59 42 42 42 42 51 51 51 51 51 51 51 51 51 55 55 55 55 55 55 55 55 55 64 64 64 64 64 64 64 64 64 68 68 68 68 68 68 68 68 68 72 72 72 72 72 72 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="266">4 4 4 4 4 4 4 6 31 6 31 6 31 6 31 6 31 6 31 6 31 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 7 15 16 43 43 43 43 43 47 47 47 47 47 59 59 59 59 59 51 51 51 51 51 55 55 55 55 55 3 63 10 2 63 64 68 72 64 68 72 7 8 7 8 32 33 32 33 9 10 9 10 11 12 11 12 13 14 13 14 1 15 16 1 15 16 14 17 14 17 18 19 18 19 11 20 11 20 18 21 18 21 18 21 2 2 2 9 20 9 20 15 22 15 22 23 24 23 24 24 25 24 25 13 22 13 22 26 27 26 27 26 28 26 28 20 29 20 29 19 29 19 29 23 30 23 30 22 30 22 30 34 34 35 36 37 41 47 41 47 42 59 42 59 44 45 46 44 45 46 44 45 46 42 51 42 51 48 49 50 48 49 50 48 49 50 41 55 41 55 60 61 62 60 61 62 60 61 62 40 55 40 55 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 58 65 66 67 65 66 67 65 66 67 69 70 71 69 70 71 69 70 71 73 74 75 73 74 75 73 74 75</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="266">-65.0148 11.9493 141.1866 115.8755 -179.4721 147.5648 -158.5007 128.423 -57.1961 27.5216 -158.0975 -134.371 40.0099 -52.9244 121.4565 -134.0462 40.3348 -62.8792 111.5017 -100.1275 74.2534 -114.3129 98.4838 -2.9611 -28.0889 -175.2923 83.2629 141.9223 -5.281 -106.7259 119.2296 -27.9737 -129.4186 98.7656 -48.4378 -149.8826 79.7151 -67.4883 -168.9331 56.6721 -90.5313 168.0239 -22.6135 -118.4636 83.9669 159.8048 -156.7277 -77.0896 104.5432 29.3472 -158.6334 158.3999 31.4894 -60.366 178.7041 156.1107 -160.4006 -165.2469 49.2917 -28.8826 -158.2546 158.5106 86.7629 -4.5039 -81.368 159.5159 -158.3323 0.5632 -177.0688 164.6597 -10.1109 167.5691 -12.6777 106.9545 -134.6287 169.5695 -70.7982 47.6186 -20.6936 155.0331 164.7338 -19.5395 178.0503 -1.6626 -8.0495 172.2376 172.5637 -6.35 -3.5416 177.5447 -172.9471 6.2678 2.6505 -178.1346 -176.9053 1.9353 1.9828 -179.1766 27.5093 178.3389 -49.3897 -151.4053 -0.5757 131.6957 -0.1292 178.8478 -179.3371 -0.36 -1.3954 178.5891 179.7642 -0.2514 0.6107 -179.0074 179.4421 -0.1759 141.8456 -39.9158 -1.447 176.7916 -135.7538 42.4847 -158.7579 -60.1242 76.3736 -1.5193 178.079 179.5024 -0.8994 -0.5371 179.7847 179.4784 -0.1997 -179.5954 0.4198 0.3891 -179.5958 0.4458 -179.7715 -179.1496 0.6331 2.0078 -178.325 -176.2714 3.3958 -0.1505 179.7481 -179.8166 0.0819 -0.234 179.909 179.7502 -0.1068 -0.1587 179.7737 179.857 -0.2106 -0.2783 179.7908 179.9431 0.0122 0.3105 -179.8853 -179.5869 0.2173 -0.114 -179.9185 179.7416 -0.0628 178.6447 -1.0905 66.2621 -174.543 -55.2355 2.2771 -174.0718 -179.4387 4.2124 0.0961 176.6212 -178.2318 -1.7067 52.6777 171.887 -68.3219 145.5956 -95.1951 24.5961 -36.3855 82.8238 -157.3851 -3.775 -177.4819 172.5606 -1.1463 53.0749 171.9762 -68.8192 -40.6288 78.2726 -162.5229 143.6699 -97.4287 21.7758 -2.4561 179.2047 -178.8386 2.8222 81.4139 -158.3956 -39.1716 172.4978 -67.3117 51.9123 -11.6899 108.5007 -132.2754 3.8412 -177.8005 177.5325 -4.1092 58.5741 178.4995 -61.6449 -35.7772 84.1483 -155.9961 151.6645 -88.41 31.4455 55.3284 174.5814 -65.6076 145.5969 -95.1501 24.6609 -32.4693 86.7837 -153.4053 59.4221 179.2574 -61.1078 -57.5542 62.281 -178.0841 -179.223 -59.3877 60.2472 61.7116 -178.3217 -58.6693 -178.3007 -58.334 61.3185 -56.3485 63.6182 -176.7294 61.7154 -178.8143 -58.9878 -60.4987 58.9715 178.798 177.6111 -62.9186 56.9079</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="266">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">4.00e-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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="219">-0.03509 0.00073 0.00083 0.00122 0.00138 0.00152 0.00166 0.00182 0.00234 0.00246 0.00330 0.00364 0.00381 0.00415 0.00537 0.00710 0.00783 0.01160 0.01215 0.01224 0.01290 0.01306 0.01351 0.01376 0.01464 0.01507 0.01543 0.01616 0.01742 0.01808 0.01888 0.01962 0.01978 0.02040 0.02117 0.02215 0.02293 0.02350 0.02381 0.02429 0.02434 0.02482 0.02534 0.02558 0.02605 0.02695 0.02721 0.02844 0.02938 0.03055 0.03223 0.03318 0.03469 0.03552 0.03809 0.04046 0.04108 0.04128 0.04185 0.04186 0.04211 0.04256 0.04279 0.04283 0.04306 0.04347 0.04378 0.04425 0.04436 0.04465 0.04508 0.04525 0.04547 0.04552 0.04695 0.04760 0.05252 0.05721 0.06078 0.06930 0.07712 0.07951 0.08057 0.08438 0.08812 0.09473 0.10949 0.11046 0.11214 0.11701 0.11767 0.11783 0.11898 0.11980 0.12067 0.12111 0.12119 0.12138 0.12198 0.12226 0.12276 0.12330 0.12351 0.12497 0.12848 0.12912 0.13181 0.13642 0.14008 0.14430 0.14444 0.14486 0.14584 0.14681 0.14749 0.14806 0.14885 0.15090 0.15145 0.15270 0.15527 0.15583 0.15997 0.17170 0.17632 0.17699 0.17926 0.17946 0.18309 0.18884 0.19053 0.19118 0.19218 0.19582 0.19640 0.19874 0.20572 0.20764 0.20966 0.21939 0.22310 0.23781 0.24587 0.25882 0.26043 0.26772 0.27171 0.27301 0.28118 0.28351 0.29115 0.29347 0.29675 0.29934 0.30295 0.31229 0.32185 0.32790 0.33563 0.33810 0.33851 0.33882 0.33914 0.33968 0.34027 0.34104 0.34216 0.34285 0.34309 0.34418 0.34457 0.34496 0.34603 0.34668 0.34758 0.34871 0.34876 0.34922 0.35002 0.35021 0.35068 0.35097 0.35144 0.35173 0.35195 0.35274 0.35290 0.35389 0.35440 0.35468 0.35562 0.35735 0.36021 0.36039 0.36113 0.36185 0.36276 0.36312 0.36439 0.37063 0.37368 0.39042 0.39342 0.40260 0.41708 0.44221 0.45359 0.46155 0.47834 0.48240 0.49516 0.50614 0.51764 0.54726 0.54885 0.56175 0.58520 0.68500 0.84611</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R10       R24       R3       D122      D121</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.74863  -0.52878   0.13735  -0.13474  -0.13249</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D104      D101       A46      D124       R9</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 70.05 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">0.00023472 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="518">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 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 A159 A160 A161 A162 A163 A164 A165 A166 A167 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 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266</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">0.000004 0.000001 0.001434 0.000235</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">-1.543134e-08</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="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 18 19 19 20 20 22 22 23 23 24 26 31 31 33 34 34 34 38 38 38 39 39 40 40 41 41 42 43 43 43 47 47 47 51 51 51 55 55 55 59 59 59 63 63 63 64 64 64 68 68 68 72 72 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 5 10 38 39 40 41 42 4 16 4 63 6 31 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 18 21 22 23 24 24 25 26 27 26 28 29 30 32 33 34 35 36 37 39 40 43 41 47 42 59 42 51 55 44 45 46 48 49 50 52 53 54 56 57 58 60 61 62 64 68 72 65 66 67 69 70 71 73 74 75</array>
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                               size="167">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="265">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0909689877</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">C33H36NO4Rh</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">0.1399416 0.0775997 0.0754904</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= 803 803 803 803 803 MxSgAt= 75 MxSgA2= 75.</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">-1743.96480028696</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1743.96480029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.656214620812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.438174351258e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.804412035705e+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=     2063289 IEndB=     2063289 NGot=  5368709120 MDV=  5367337334</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  5367337334 LenY=  5366662472</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=    75.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     76 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=1111111111111111111111111</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=    5368707598 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   228 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">228 vectors produced by pass  0 Test12= 9.03D-14 1.00D-09 XBig12= 3.32D+02 8.66D+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">225 vectors produced by pass  1 Test12= 9.03D-14 1.00D-09 XBig12= 2.92D+01 4.77D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  2 Test12= 9.03D-14 1.00D-09 XBig12= 1.04D+00 1.26D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  3 Test12= 9.03D-14 1.00D-09 XBig12= 1.85D-02 1.24D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  4 Test12= 9.03D-14 1.00D-09 XBig12= 2.25D-04 9.34D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  5 Test12= 9.03D-14 1.00D-09 XBig12= 1.99D-06 8.12D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">202 vectors produced by pass  6 Test12= 9.03D-14 1.00D-09 XBig12= 1.35D-08 6.16D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">91 vectors produced by pass  7 Test12= 9.03D-14 1.00D-09 XBig12= 7.39D-11 4.54D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">14 vectors produced by pass  8 Test12= 9.03D-14 1.00D-09 XBig12= 4.08D-13 3.71D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  9 Test12= 9.03D-14 1.00D-09 XBig12= 3.37D-15 3.12D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass 10 Test12= 9.03D-14 1.00D-09 XBig12= 2.61D-15 2.53D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass 11 Test12= 9.03D-14 1.00D-09 XBig12= 3.10D-15 2.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 12 Test12= 9.03D-14 1.00D-09 XBig12= 9.34D-16 1.56D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 13 Test12= 9.03D-14 1.00D-09 XBig12= 1.01D-15 1.60D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 14 Test12= 9.03D-14 1.00D-09 XBig12= 1.67D-15 1.75D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 15 Test12= 9.03D-14 1.00D-09 XBig12= 9.97D-16 1.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1703 with   228 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      632.06 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">805.211 -24.526 575.326 -87.653 99.068 515.655</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">587.654 -22.026 484.012 -48.646 72.602 432.523</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">PT166527.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-27T07:35:40.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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4.46881 4.49048 4.49964 4.52525 4.53576 4.56220 4.61136 30.75821 102.14153</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="75">Rh O O C N C C C C C C H C C C H H C C C H C C C H C H H H H C O O C H H H C C C C C C H H H C H H H C H H H C H H H C H H H C C H H H C H H H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="75">-0.149962 -0.335215 -0.369204 0.386378 -0.381236 0.175573 -0.005196 -0.107448 0.042683 -0.099312 -0.070700 0.014730 0.035550 0.000780 -0.123291 0.314474 0.025336 0.032127 -0.000681 -0.035591 0.026737 -0.090182 -0.080393 -0.051893 0.028210 -0.016621 0.028540 0.029569 0.026426 0.041810 0.333338 -0.349689 -0.346963 0.131684 0.047212 0.056779 0.048717 -0.153357 -0.099264 -0.159645 -0.169543 -0.050551 0.089805 0.063671 0.063821 0.061162 0.088380 0.063704 0.065523 0.054287 0.106973 0.060465 0.059926 0.059562 0.086609 0.064605 0.064863 0.060145 0.097276 0.044638 0.055413 0.073865 -0.373834 0.034972 0.040571 0.032852 0.035082 -0.008906 0.049210 0.042692 0.051455 -0.000815 0.041300 0.039058 0.050956</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 13 14 15 18 19 20 22 23 24 26 31 32 33 34 38 39 40 41 42 43 47 51 55 59 63 64 68 72</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Rh O O C N C C C C C C C C C C C C C C C C C O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.149962 -0.020741 -0.369204 0.386378 -0.381236 0.175573 -0.005196 -0.092718 0.042683 -0.099312 -0.045364 0.035550 0.000780 -0.096554 0.032127 -0.000681 -0.007381 -0.061642 -0.050824 -0.025467 0.025188 0.333338 -0.349689 -0.346963 0.284393 -0.153357 -0.099264 -0.159645 -0.169543 -0.050551 0.278459 0.271894 0.286926 0.276222 0.271191 -0.373834 0.143477 0.134451 0.130499</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">1.47376171e+00 3.94394225e+00 -9.92628459e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.05211418e+02 -2.45256832e+01 5.75326176e+02 -8.76534015e+01 9.90684451e+01 5.15654898e+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">-1222.4626 -10.3386 -0.0009 -0.0006 -0.0005 3.9705 7.8853 25.7404 31.6773</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="219">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="219">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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