<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
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        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">
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODO01</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">FUNES</scalar>
               </parameter>
               <parameter dictRef="cc:title">
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               </parameter>
               <parameter dictRef="cc:version">
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jun-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">74</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">74</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</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">scrf(smd,solvent=acetonitrile)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(ts,noeigentest,calcfc)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2SVP</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(XQC)</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H6F6N2.C11H11.C5H7O2.C4H6O.Co/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-3-7-10(2)11-8-5-4-6-9-11;1-4(6)3-5(2)7;1-2-3-4-5;/h1-6H;4-9H,2H2,1H3;3H,1-2H3;2-4H,1H3;/q-2;;-2;-1;+5/rC32H30CoF6N2O3/c1-6-7-17-42-33(43-24(4)19-25(5)44-33,23(3)18-22(2)26-11-9-8-10-12-26)40-15-13-27(31(34,35)36)20-29(40)30-21-28(32(37,38)39)14-16-41(30)33/h6-21H,2H2,1,3-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;56,61,43,71,67,69,44,65,66,60,64;33,37,28,30,31,41,32;52,45,47,49,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;2.3,3.3,4.3,5-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3C3C3HC3HC3HOCHHHCHHHC3C3HHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s1;s42s43;;s45;s45;s47;s47;s49;s1s49;s45;s52;s52;s52;s43;s56;s56;s56;s44;s60;s61;s61;s60;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;/rC:-.7567,.0851,-1.1551;1.7825,-.7149,-.1425;2.8958,-1.4807,.193;2.8645,-2.8452,-.0773;1.7472,-3.4034,-.6873;.6817,-2.5647,-.9945;.7021,-1.2669,-.7104;3.7769,-1.0282,.6453;1.6931,-4.4643,-.9314;-.2052,-2.9475,-1.4997;1.6946,.7487,.0673;2.6888,1.4802,.707;.5768,1.3425,-.4023;2.5192,2.8528,.863;3.5838,.9878,1.0865;.4183,2.6561,-.2441;1.3676,3.4562,.3824;-.5011,3.1005,-.6196;1.1862,4.5254,.4858;4.0315,-3.7198,.3261;5.1845,-3.0496,.3016;4.159,-4.7745,-.4788;3.8675,-4.1843,1.569;3.5878,3.6508,1.5774;4.7889,3.4427,1.0329;3.3462,4.9592,1.5361;3.6686,3.294,2.8623;-2.7495,-1.9609,.2838;-3.4045,-2.6784,.7764;-2.1213,-.9838,1.0766;-2.5996,-2.0524,-1.1025;-1.8872,-1.2727,-1.8194;-2.4163,-.9112,2.5446;-2.8569,-1.8401,2.927;-1.5,-.6677,3.0998;-3.1334,-.0892,2.7067;-3.2806,-3.1555,-1.8589;-2.5344,-3.9375,-2.0764;-4.1002,-3.6052,-1.2852;-3.6538,-2.7813,-2.8226;-1.3209,-.1052,.6425;-.8239,2.4036,-2.9334;-2.0948,1.4535,-1.5572;-1.8537,2.3681,-2.575;-2.4729,.9874,-3.8961;-2.7798,.1553,-3.2624;-1.2657,.7306,-4.647;-1.2313,1.0485,-5.6928;-.0941,.3122,-4.0731;.772,.1675,-4.7433;.1817,.1583,-2.8296;-3.6225,1.6238,-4.6232;-3.2981,2.4629,-5.2536;-4.0535,.8483,-5.2785;-4.421,1.9581,-3.9504;-3.3817,1.5948,-.7233;-3.9423,.6849,-.7756;-3.126,1.7981,.2956;-3.971,2.3995,-1.1105;-2.5939,3.7084,-2.74;-2.2865,4.5354,-3.7687;-1.3653,4.4153,-4.2996;-2.9673,5.311,-4.051;-3.6871,4.1104,-1.7326;-3.3366,4.7341,-.5348;-5.0276,3.8512,-2.0176;-4.3264,5.0977,.378;-2.2796,4.9376,-.3101;-6.018,4.2158,-1.1051;-5.3041,3.3598,-2.9617;-5.6676,4.8388,.0926;-4.0502,5.5887,1.3224;-7.0749,4.0116,-1.3303;-6.4479,5.1257,.8124;/R:/0/N:52,61,56,33,37,45,47,71,67,69,65,66,5,17,6,16,49,44,28,3,12,60,43,30,31,64,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,51,41,32/E:(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)(27,28)(29,30)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=CoIII_alk_iso_ins_ald_ts1.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_alk_iso_ins_ald_ts1.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB9</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=4,10=4,11=1,18=20,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=2,74=-58,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=2/2,8</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=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=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=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=4,10=4,11=1,18=20,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</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=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=4,11=1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 12 12 1 12 1 12 1 16 12 1 1 1 12 1 1 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 0 0 1 0 1 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 43 43 44 45 45 45 47 47 49 49 52 52 52 56 56 56 60 60 61 61 64 64 65 65 66 66 67 67 69 69 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">7 13 32 41 43 51 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 44 44 56 60 46 47 52 48 49 50 51 53 54 55 57 58 59 61 64 62 63 65 66 67 68 69 70 71 72 71 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="78">2.038 1.9814 1.8876 1.8936 1.9557 1.9209 1.3923 1.3395 1.4811 1.3914 1.0889 1.3899 1.5131 1.3904 1.09 1.3287 1.0901 1.3902 1.3501 1.3918 1.0898 1.3325 1.3861 1.513 1.3907 1.088 1.0894 1.3338 1.3329 1.337 1.335 1.3312 1.336 1.0892 1.4064 1.3973 1.4992 1.2653 1.2765 1.5009 1.0969 1.0987 1.1028 1.1026 1.0968 1.0991 1.0909 1.3894 1.54 1.54 1.09 1.4447 1.5018 1.0935 1.3701 1.1047 1.283 1.0986 1.1029 1.0964 1.07 1.07 1.07 1.3552 1.54 1.07 1.07 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">7 7 7 7 13 13 13 32 32 32 41 43 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 44 42 42 43 46 46 47 45 45 48 47 47 50 1 45 45 45 53 53 54 43 43 43 57 57 58 44 44 61 60 60 62 60 60 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 44 44 44 45 45 45 47 47 47 49 49 49 51 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 61 61 61 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">13 32 41 51 41 43 51 41 43 51 43 51 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 44 56 56 43 60 60 47 52 52 48 49 49 50 51 51 49 53 54 55 54 55 55 57 58 59 58 59 59 61 64 64 62 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="135">81.7419 91.6226 86.5301 82.2896 84.473 95.4255 88.7537 94.7804 91.2122 90.754 93.534 97.3729 121.3617 123.8337 114.7962 118.3313 121.2398 120.4253 119.8134 119.846 120.3221 118.0838 121.944 119.9709 122.0147 120.9328 117.0436 113.3557 126.1755 120.3684 122.8675 115.7531 121.3793 118.9052 120.6531 120.4404 114.2187 126.2014 119.3943 119.4513 119.1452 121.3943 122.6446 117.5309 119.8225 118.2239 122.1875 119.5878 111.8013 111.7251 110.7338 107.6886 107.3188 107.3484 111.1387 112.0597 110.8521 107.69 107.233 107.6554 118.1168 118.0416 123.8333 119.8522 124.8615 115.2647 125.2471 119.9585 114.7772 125.1662 112.2981 109.9632 107.9385 110.272 108.5889 107.6308 108.2751 112.1339 110.2275 108.5484 107.3537 110.1508 125.7286 119.5048 121.644 118.7669 115.2046 112.9637 124.6131 113.6887 112.9188 117.6041 118.1437 123.4436 117.5436 117.1504 128.7883 113.8167 138.1151 112.0524 106.7873 112.932 108.151 109.5285 107.1248 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 120.2269 119.8865 119.8865 120.2269 119.8865 119.8865 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="6">A136 A137 A138 A139 A140 A141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="6">7 13 41 7 13 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="6">1 1 1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="6">43 32 51 43 32 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="6">13 7 7 13 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.1673</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.3644</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">168.8197</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6777</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6034</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.2337</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="186">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="186">13 13 32 32 41 41 51 51 7 7 41 41 43 43 51 51 7 41 43 51 7 13 32 43 13 13 32 32 41 41 51 51 7 13 32 43 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 56 56 1 1 1 44 44 44 42 42 43 43 46 46 52 52 46 46 46 47 47 47 45 45 48 48 47 50 44 44 64 64 44 44 61 61 60 60 66 66 60 60 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="186">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 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 45 45 47 47 47 47 49 49 60 60 60 60 60 60 60 60 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="186">7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 43 43 43 43 43 43 43 43 51 51 51 51 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 56 56 56 56 56 56 60 60 60 60 47 47 47 47 52 52 52 52 52 52 49 49 49 49 51 51 61 61 61 61 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="186">2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 44 56 44 56 44 56 44 56 49 49 49 49 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 42 60 42 60 57 58 59 57 58 59 61 64 61 64 48 49 48 49 53 54 55 53 54 55 50 51 50 51 1 1 62 63 62 63 65 66 65 66 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="186">0.9683 -175.3722 -178.6351 5.0243 -83.9427 99.7167 90.8235 -85.5171 -2.8576 -177.8402 84.4256 -90.557 177.4647 2.4822 -85.2466 99.7708 79.8108 -6.8418 -100.4905 162.1182 -86.6494 -168.6766 4.6912 96.2059 69.5452 -107.075 -110.814 72.5657 154.3203 -22.3 -19.8967 163.4831 145.4318 -132.7337 53.8964 -37.4236 0.0584 179.3748 -178.83 0.4863 -178.0472 -1.4706 0.9357 177.5123 -4.562 175.5544 176.4835 -3.4 1.0217 -177.4204 -178.3005 3.2574 -0.7213 178.8562 177.7133 -2.7092 -30.5549 -151.3289 89.0646 151.011 30.237 -89.3695 -0.6965 178.1822 179.7173 -1.404 177.9086 1.8028 -1.0116 -177.1174 -179.8255 -0.2292 0.0516 179.648 4.178 179.5317 -175.7074 -0.3537 0.147 179.0576 -179.4502 -0.5396 175.2118 -4.2768 0.4644 -179.0241 -0.0482 179.6213 -178.9336 0.7359 53.4875 174.032 -65.6671 -127.6237 -7.0793 113.2216 -0.2634 -179.9417 179.2138 -0.4645 -3.0047 178.7669 175.9265 -2.3019 178.781 -2.8067 -0.1509 178.2614 18.6995 141.8872 -100.9639 -162.9079 -39.7202 77.4287 -1.1742 -179.4751 5.6652 -172.8198 -101.0832 18.6511 141.7591 77.4888 -162.7769 -39.6689 -13.6375 -161.717 163.0802 15.0008 -59.9957 60.0043 -179.9957 123.3599 -116.6401 3.3599 31.3039 -148.6961 180.0 0.0 137.7096 -53.2401 2.5326 171.5829 179.7353 -62.0173 55.4721 -44.7601 73.4873 -169.0232 -178.7509 -4.8319 -9.6395 164.2795 12.8772 -173.0367 -17.5691 162.4309 162.4309 -17.5691 84.4349 -95.5704 -95.5651 84.4296 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="186">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <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:integer" dictRef="cc:uniqatoms">74</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <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>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</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.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 75 out of a maximum of 415</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="216">-0.19326 0.00033 0.00067 0.00081 0.00119 0.00176 0.00305 0.00402 0.00487 0.00589 0.00645 0.00774 0.00834 0.01103 0.01245 0.01267 0.01401 0.01451 0.01636 0.01665 0.01692 0.01703 0.01736 0.01802 0.01802 0.01814 0.01917 0.02007 0.02023 0.02202 0.02276 0.02375 0.02435 0.02457 0.02502 0.02520 0.02600 0.02679 0.02710 0.02750 0.02797 0.02845 0.03006 0.03035 0.03080 0.03117 0.03157 0.03213 0.03283 0.03556 0.04032 0.04817 0.04990 0.05090 0.05129 0.05172 0.05268 0.05359 0.05471 0.05496 0.05618 0.05701 0.05880 0.06013 0.06272 0.07240 0.07754 0.08099 0.09233 0.09892 0.10018 0.10650 0.10675 0.10843 0.11051 0.11088 0.11177 0.11294 0.11411 0.11498 0.11572 0.11640 0.11697 0.11957 0.12015 0.12065 0.12106 0.12128 0.12215 0.12282 0.12355 0.12414 0.12562 0.12605 0.12660 0.12721 0.12878 0.13276 0.13410 0.13604 0.13632 0.13699 0.13771 0.13839 0.13986 0.14095 0.14311 0.14319 0.14728 0.15166 0.15615 0.17378 0.17567 0.18493 0.18860 0.18893 0.19176 0.19267 0.19320 0.19553 0.19722 0.19942 0.20000 0.20107 0.20546 0.20840 0.21077 0.21652 0.21791 0.21935 0.23171 0.23921 0.24096 0.24278 0.24427 0.25876 0.26194 0.26530 0.26732 0.26970 0.27181 0.28389 0.29315 0.29444 0.29537 0.31642 0.31924 0.32057 0.32586 0.33508 0.33598 0.34081 0.34260 0.34285 0.34513 0.34860 0.34885 0.34965 0.35035 0.35055 0.35094 0.35199 0.35430 0.35491 0.35544 0.36174 0.36434 0.36784 0.37187 0.37220 0.37245 0.37363 0.37542 0.37719 0.38106 0.38170 0.38441 0.38465 0.39317 0.39533 0.39722 0.39899 0.40203 0.41163 0.41310 0.41353 0.41427 0.41776 0.42904 0.43011 0.43336 0.44431 0.45055 0.45615 0.46452 0.46711 0.48217 0.48921 0.49468 0.50271 0.50483 0.52024 0.52658 0.52787 0.56636 0.56716 0.56835 0.57356 0.58225 0.58514 0.60554 0.67523 0.88752 1.15938 2.11542 2.19512</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">1.521283099e-12</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00009329 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
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                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">7 7 7 7 13 13 13 32 32 32 41 43 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 44 42 42 43 46 46 47 45 45 48 47 47 50 1 45 45 45 53 53 54 43 43 43 57 57 58 44 44 61 60 60 62 60 60 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 44 44 44 45 45 45 47 47 47 49 49 49 51 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 61 61 61 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">13 32 41 51 41 43 51 41 43 51 43 51 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 44 56 56 43 60 60 47 52 52 48 49 49 50 51 51 49 53 54 55 54 55 55 57 58 59 58 59 59 61 64 64 62 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="135">81.4727 91.6708 88.8283 82.389 84.4172 96.2933 89.3576 94.2151 90.5871 91.0079 92.1035 96.4736 121.4966 123.6677 114.8351 118.349 121.2007 120.4465 119.7612 119.7097 120.5124 118.0896 121.9426 119.9652 122.1424 120.6952 117.1537 113.2073 126.2913 120.1401 122.8075 115.7825 121.398 118.927 120.6434 120.4264 114.5026 126.0077 119.2986 119.4042 119.2318 121.3397 122.7654 117.4392 119.7945 118.1787 122.2217 119.5992 111.6971 111.7675 110.7984 107.6826 107.2822 107.3887 111.2202 112.0414 110.8208 107.6912 107.2258 107.6275 118.0775 118.0613 123.7258 119.9099 124.8592 115.2049 125.0406 120.1936 114.7622 125.4959 112.3623 109.4147 108.6872 109.8623 109.0236 107.3552 109.647 112.3156 108.5788 109.9231 107.2832 108.9518 125.3927 119.7193 116.9087 123.2752 115.282 111.2459 131.2976 113.1505 111.5557 118.4272 118.192 122.9198 118.2928 117.4632 128.5278 113.8005 134.364 112.3202 106.7072 112.3799 108.368 109.3787 107.4621 111.6451 107.5258 113.8035 106.6982 108.8808 107.9744 117.209 122.7075 120.0635 121.0584 121.3576 117.5833 120.5189 120.6337 118.8189 120.6271 119.6988 119.6741 120.5767 119.3931 120.0249 120.1567 119.7319 120.1114 120.1616 119.6997 120.1385 119.6534 120.1492 120.1971</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="5">A136 A137 A138 A139 A140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="5">7 13 41 7 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="5">1 1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="5">43 32 51 43 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="5">13 7 7 13 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="5">-1 -1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.766</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="5">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.1435</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.2173</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8423</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7135</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="185">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="185">13 13 32 32 41 41 51 51 7 7 41 41 43 43 51 51 7 41 43 51 7 13 32 43 13 13 32 32 41 41 51 51 7 13 32 43 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 56 56 1 1 1 44 44 44 42 42 43 43 46 46 52 52 46 46 46 47 47 47 45 45 48 48 47 50 44 44 64 64 44 44 61 61 60 60 66 66 60 60 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="185">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 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 45 45 47 47 47 47 49 49 60 60 60 60 60 60 60 60 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="185">7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 43 43 43 43 43 43 43 43 51 51 51 51 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 56 56 56 56 56 56 60 60 60 60 47 47 47 47 52 52 52 52 52 52 49 49 49 49 51 51 61 61 61 61 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="185">2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 44 56 44 56 44 56 44 56 49 49 49 49 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 42 60 42 60 57 58 59 57 58 59 61 64 61 64 48 49 48 49 53 54 55 53 54 55 50 51 50 51 1 1 62 63 62 63 65 66 65 66 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="185">-3.2309 -176.2806 178.0556 5.0059 -87.7609 99.1894 87.2617 -85.788 0.7339 -174.1733 90.3832 -84.5239 -178.1084 6.9845 -81.6663 103.4266 79.6557 -9.2921 -101.4447 162.0699 -79.9097 -161.4555 11.6796 102.4237 60.1618 -116.3778 -120.9858 62.4746 144.7744 -31.7652 -29.9047 153.5556 144.8604 -133.657 53.3093 -37.396 -0.0205 179.2749 -179.7025 -0.4071 -174.7648 -1.2406 4.9436 178.4678 -6.0502 175.2014 174.2486 -4.4998 0.8469 -177.6756 -178.4541 3.0235 -0.4444 178.98 178.066 -2.5097 -32.2286 -152.9515 87.3193 149.2603 28.5374 -91.1919 -0.8328 178.0681 179.7311 -1.3681 174.2937 1.6827 -4.6441 -177.2551 -178.0951 1.2581 0.5846 179.9378 1.6799 176.9566 -177.0877 -1.811 0.6913 178.9223 -178.6633 -0.4323 176.4743 -3.1703 1.7889 -177.8557 -0.7307 179.0543 -178.9232 0.8617 50.1875 170.7778 -68.9907 -131.6169 -11.0266 109.2049 -0.5172 179.692 179.1194 -0.6714 -0.8302 -178.8857 174.8495 -3.206 -178.4469 2.27 5.8727 -173.4104 8.8534 131.1658 -111.8923 -172.9101 -50.5977 66.3443 -7.4378 174.4251 2.5846 -178.0977 -131.7513 -9.2275 111.325 48.8951 171.4189 -68.0286 -0.763 -162.2635 175.5458 14.0453 -40.8865 75.8248 -164.6368 142.7082 -100.5805 18.9579 24.822 -153.548 -173.1063 8.5237 134.334 -54.6741 1.0337 172.0256 178.6575 -62.7303 54.8125 -47.3546 71.2576 -171.1995 -178.7386 -4.3501 -7.7553 166.6332 14.0899 -171.3515 0.5886 -179.1005 179.0039 -0.6852 58.8968 -123.0684 -119.4283 58.6066 178.6439 -1.3533 0.5739 -179.4234 -178.8497 1.9843 -0.782 -179.9479 0.0804 -179.8253 -179.9223 0.172 0.337 -179.5199 179.4977 -0.3592 -0.5348 179.6548 179.3706 -0.4398 0.3273 -179.8623 -179.8163</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="185">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0808389326</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Co"
                                 id="a1"
                                 x3="-0.75667"
                                 y3="0.085085"
                                 z3="-1.155063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.782448"
                                 y3="-0.714905"
                                 z3="-0.142493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.895802"
                                 y3="-1.480662"
                                 z3="0.192956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.864449"
                                 y3="-2.84522"
                                 z3="-0.077289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.747217"
                                 y3="-3.403371"
                                 z3="-0.68726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.681691"
                                 y3="-2.564671"
                                 z3="-0.994528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.70212"
                                 y3="-1.266876"
                                 z3="-0.710359">
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                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a60 a64" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a66 a70" order="S"/>
                           <bond atomRefs2="a66 a69" order="S"/>
                           <bond atomRefs2="a67 a72" order="S"/>
                           <bond atomRefs2="a67 a71" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a73" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                        </bondArray>
                        <formula concise="C32H30CoF6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">633.2776192000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H6F6N2.C11H11.C5H7O2.C4H6O.Co/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-3-7-10(2)11-8-5-4-6-9-11;1-4(6)3-5(2)7;1-2-3-4-5;/h1-6H;4-9H,2H2,1H3;3H,1-2H3;2-4H,1H3;/q-2;;-2;-1;+5/rC32H30CoF6N2O3/c1-6-7-17-42-33(43-24(4)19-25(5)44-33,23(3)18-22(2)26-11-9-8-10-12-26)40-15-13-27(31(34,35)36)20-29(40)30-21-28(32(37,38)39)14-16-41(30)33/h6-21H,2H2,1,3-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;56,61,43,71,67,69,44,65,66,60,64;33,37,28,30,31,41,32;52,45,47,49,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;2.3,3.3,4.3,5-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3C3C3HC3HC3HOCHHHCHHHC3C3HHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s1;s42s43;;s45;s45;s47;s47;s49;s1s49;s45;s52;s52;s52;s43;s56;s56;s56;s44;s60;s61;s61;s60;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;/rC:-.7567,.0851,-1.1551;1.7824,-.7149,-.1425;2.8958,-1.4807,.193;2.8644,-2.8452,-.0773;1.7472,-3.4034,-.6873;.6817,-2.5647,-.9945;.7021,-1.2669,-.7104;3.7769,-1.0282,.6453;1.6931,-4.4643,-.9314;-.2052,-2.9475,-1.4997;1.6946,.7487,.0673;2.6888,1.4802,.707;.5768,1.3425,-.4023;2.5192,2.8528,.863;3.5838,.9878,1.0865;.4183,2.6561,-.2441;1.3676,3.4562,.3824;-.5011,3.1005,-.6196;1.1862,4.5254,.4858;4.0315,-3.7198,.3261;5.1844,-3.0496,.3016;4.159,-4.7745,-.4788;3.8675,-4.1843,1.569;3.5878,3.6508,1.5774;4.7889,3.4427,1.0329;3.3462,4.9592,1.5361;3.6686,3.294,2.8623;-2.7495,-1.9609,.2838;-3.4045,-2.6783,.7764;-2.1213,-.9838,1.0766;-2.5996,-2.0524,-1.1025;-1.8872,-1.2727,-1.8194;-2.4164,-.9112,2.5446;-2.8569,-1.8401,2.9271;-1.5,-.6677,3.0998;-3.1334,-.0893,2.7067;-3.2806,-3.1555,-1.8589;-2.5344,-3.9375,-2.0764;-4.1002,-3.6052,-1.2852;-3.6538,-2.7813,-2.8226;-1.3209,-.1052,.6425;-.8239,2.4036,-2.9334;-2.0948,1.4535,-1.5572;-1.8537,2.3681,-2.575;-2.4729,.9874,-3.8961;-2.7798,.1553,-3.2624;-1.2657,.7305,-4.647;-1.2313,1.0485,-5.6927;-.0941,.3122,-4.0731;.772,.1675,-4.7433;.1817,.1583,-2.8296;-3.6225,1.6238,-4.6232;-3.2981,2.4629,-5.2536;-4.0535,.8483,-5.2785;-4.421,1.9581,-3.9504;-3.3817,1.5948,-.7233;-3.9423,.6849,-.7756;-3.126,1.7981,.2956;-3.971,2.3995,-1.1105;-2.5939,3.7084,-2.74;-2.2865,4.5354,-3.7687;-1.3653,4.4153,-4.2996;-2.9673,5.311,-4.051;-3.6871,4.1104,-1.7326;-3.3366,4.7341,-.5348;-5.0276,3.8512,-2.0176;-4.3264,5.0977,.378;-2.2796,4.9376,-.3101;-6.018,4.2158,-1.1051;-5.3041,3.3598,-2.9617;-5.6676,4.8388,.0926;-4.0502,5.5887,1.3224;-7.0749,4.0116,-1.3303;-6.4479,5.1257,.8124;/R:/0/N:52,61,56,33,37,45,47,71,67,69,65,66,5,17,6,16,49,44,28,3,12,60,43,30,31,64,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,51,41,32/E:(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)(27,28)(29,30)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0932142 0.0541610 0.0420030</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="165">-24.86597 -24.86379 -24.86343 -24.86253 -24.86171 -24.85988 -19.27562 -19.27476 -19.24571 -14.52094 -14.50563 -10.56567 -10.56431 -10.39285 -10.39202 -10.39072 -10.38665 -10.37541 -10.36995 -10.36501 -10.36204 -10.35605 -10.35492 -10.35382 -10.34931 -10.34721 -10.34443 -10.34186 -10.32889 -10.32631 -10.32018 -10.30848 -10.30760 -10.30673 -10.30607 -10.30557 -10.29949 -10.29727 -10.29689 -10.29656 -10.28367 -10.28347 -10.27205 -3.88916 -2.56454 -2.56217 -2.55477 -1.42605 -1.42485 -1.33083 -1.32955 -1.32707 -1.32602 -1.15267 -1.13555 -1.11199 -1.10267 -1.08411 -0.96764 -0.96205 -0.95441 -0.93322 -0.92999 -0.88884 -0.88215 -0.87615 -0.86440 -0.84327 -0.84175 -0.83841 -0.83277 -0.82833 -0.80766 -0.79712 -0.79395 -0.78369 -0.76983 -0.75273 -0.74912 -0.71250 -0.71104 -0.70608 -0.70396 -0.70328 -0.70300 -0.70111 -0.69822 -0.67815 -0.66381 -0.66289 -0.65165 -0.63702 -0.63530 -0.62483 -0.61453 -0.60651 -0.60369 -0.60069 -0.59612 -0.58938 -0.57960 -0.57844 -0.57821 -0.57517 -0.57474 -0.57363 -0.57201 -0.56861 -0.56010 -0.55875 -0.55134 -0.54967 -0.54491 -0.54218 -0.53984 -0.53558 -0.53224 -0.53188 -0.52760 -0.52706 -0.52251 -0.51988 -0.51917 -0.51502 -0.51422 -0.50824 -0.50692 -0.50169 -0.50005 -0.49922 -0.49499 -0.49306 -0.48697 -0.48423 -0.48348 -0.48265 -0.47381 -0.47161 -0.46814 -0.46433 -0.46179 -0.45784 -0.44968 -0.44456 -0.43490 -0.43303 -0.42981 -0.42786 -0.42000 -0.41809 -0.40785 -0.40650 -0.40526 -0.39359 -0.38980 -0.38030 -0.37728 -0.37163 -0.35062 -0.34780 -0.34177 -0.33390 -0.32149 -0.31174 -0.27508</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="613">-0.03573 -0.01011 -0.00038 0.00523 0.00672 0.01366 0.01656 0.03653 0.05148 0.05425 0.06094 0.11144 0.12482 0.13801 0.14445 0.14828 0.15370 0.15571 0.15815 0.16476 0.16721 0.17086 0.17815 0.18173 0.19136 0.19284 0.19768 0.20236 0.20719 0.20842 0.21118 0.21326 0.21399 0.21814 0.21966 0.22503 0.22795 0.23365 0.23567 0.23983 0.24151 0.24550 0.24781 0.25373 0.25868 0.26117 0.26673 0.27085 0.27566 0.27828 0.28339 0.28662 0.28827 0.28886 0.29555 0.29684 0.30095 0.30715 0.31388 0.31643 0.31764 0.32446 0.32574 0.33184 0.33667 0.33859 0.34579 0.35759 0.36519 0.36647 0.36869 0.37082 0.37665 0.38769 0.39121 0.39512 0.40055 0.40162 0.40701 0.41245 0.41999 0.42855 0.43439 0.44042 0.44387 0.44882 0.45102 0.45893 0.46030 0.46716 0.47189 0.47815 0.47891 0.48233 0.48871 0.49206 0.49531 0.49735 0.50294 0.50433 0.51008 0.51247 0.51688 0.51892 0.51973 0.52495 0.52635 0.53344 0.53666 0.53961 0.54083 0.54377 0.54733 0.55508 0.55576 0.56330 0.56633 0.56921 0.57185 0.57901 0.58316 0.58534 0.58662 0.58976 0.59872 0.60336 0.60558 0.61096 0.62022 0.62415 0.62565 0.63114 0.63239 0.63833 0.64586 0.65180 0.65304 0.66038 0.66276 0.66423 0.66946 0.67836 0.68265 0.68688 0.69098 0.69647 0.69995 0.70084 0.70392 0.70928 0.71381 0.71538 0.71664 0.71909 0.72107 0.72412 0.72524 0.73251 0.73369 0.73531 0.73735 0.73972 0.74141 0.74385 0.74546 0.74964 0.75369 0.75471 0.75770 0.75973 0.76508 0.76794 0.77133 0.77442 0.77767 0.77928 0.78350 0.78859 0.79007 0.79306 0.79644 0.79843 0.79990 0.80383 0.80935 0.81358 0.81523 0.81974 0.82251 0.82354 0.82610 0.83008 0.83433 0.83735 0.83977 0.84634 0.84815 0.85013 0.85593 0.85687 0.86372 0.86780 0.87343 0.88262 0.88484 0.88534 0.89837 0.90076 0.91030 0.91149 0.91728 0.92398 0.93249 0.93881 0.94637 0.95319 0.96188 0.97163 0.97790 0.98734 0.99269 0.99914 1.00790 1.01858 1.02571 1.03170 1.04131 1.05435 1.06580 1.07532 1.08768 1.09325 1.10626 1.11358 1.12677 1.14490 1.14829 1.15224 1.15418 1.15696 1.16571 1.16835 1.17415 1.17620 1.17914 1.18119 1.18792 1.19802 1.20447 1.21050 1.21556 1.22459 1.23268 1.23879 1.24289 1.25872 1.26048 1.26585 1.27173 1.27776 1.28221 1.28388 1.29575 1.30276 1.30500 1.30821 1.30951 1.31843 1.32156 1.32683 1.33284 1.34189 1.35711 1.36398 1.36663 1.37184 1.37813 1.38427 1.38932 1.39455 1.39864 1.40039 1.40451 1.40628 1.41011 1.41729 1.42051 1.42129 1.43072 1.43606 1.43963 1.44443 1.44651 1.45385 1.46368 1.46946 1.47466 1.47992 1.48487 1.50662 1.51602 1.52396 1.52791 1.53483 1.53827 1.54169 1.54632 1.55210 1.55996 1.56208 1.56692 1.57660 1.58705 1.59523 1.60163 1.61226 1.61569 1.61995 1.63198 1.63929 1.64577 1.65430 1.66378 1.66690 1.66938 1.67818 1.68677 1.68859 1.69355 1.70156 1.70602 1.70930 1.71632 1.72511 1.73075 1.73775 1.74252 1.75101 1.75992 1.76226 1.76534 1.77415 1.77627 1.78186 1.78990 1.79210 1.79748 1.79964 1.80673 1.80980 1.81452 1.81706 1.82148 1.83217 1.83349 1.83682 1.83880 1.84261 1.84370 1.84758 1.85218 1.85405 1.85789 1.86856 1.87131 1.87317 1.87513 1.87730 1.88288 1.88573 1.89003 1.89093 1.89363 1.89789 1.90847 1.91486 1.91692 1.92361 1.92637 1.93152 1.93368 1.93911 1.94524 1.94908 1.95493 1.96023 1.96484 1.96716 1.96999 1.97477 1.97872 1.98464 1.99099 1.99373 1.99706 1.99913 2.00374 2.01621 2.02354 2.02711 2.02894 2.03310 2.03764 2.04088 2.04664 2.04693 2.05601 2.05865 2.06225 2.06616 2.06999 2.07467 2.07930 2.08944 2.10389 2.10651 2.10794 2.11271 2.11968 2.12531 2.13038 2.13533 2.14493 2.15061 2.15566 2.16017 2.16529 2.16949 2.17227 2.17921 2.18275 2.18931 2.19330 2.19373 2.20169 2.20535 2.21458 2.23120 2.24207 2.24706 2.25016 2.25751 2.26110 2.27308 2.27713 2.28046 2.28828 2.29633 2.31218 2.32974 2.33526 2.34249 2.34797 2.35139 2.35326 2.35628 2.35845 2.36458 2.36964 2.37530 2.37949 2.39032 2.39307 2.40808 2.40917 2.42039 2.42586 2.43199 2.43605 2.44056 2.45390 2.45668 2.45843 2.46299 2.46864 2.47013 2.47133 2.48517 2.50007 2.50784 2.51104 2.51592 2.53083 2.54155 2.55265 2.55444 2.56268 2.57328 2.57803 2.58877 2.61797 2.63447 2.64118 2.64335 2.65571 2.66232 2.66759 2.67576 2.67877 2.69116 2.70288 2.70813 2.71695 2.72423 2.72708 2.74008 2.74408 2.74964 2.75899 2.77017 2.77954 2.79247 2.79848 2.80510 2.80933 2.81499 2.82483 2.82732 2.83104 2.84108 2.84277 2.85475 2.86144 2.87459 2.88951 2.89185 2.90169 2.91015 2.92354 2.92766 2.93254 2.95032 2.95308 2.95947 2.96443 2.97322 2.99968 3.00727 3.00803 3.01245 3.02136 3.02653 3.03940 3.04332 3.06588 3.07454 3.08027 3.08168 3.08999 3.09928 3.10869 3.11033 3.11583 3.11628 3.11768 3.11992 3.12049 3.12246 3.12439 3.13038 3.13335 3.13498 3.13910 3.14492 3.14602 3.15090 3.15897 3.17265 3.17937 3.18507 3.19574 3.20227 3.20691 3.21153 3.21361 3.24786 3.25159 3.25819 3.26250 3.27729 3.29843 3.30933 3.31410 3.34042 3.44716 3.49664 3.50541 3.51763 3.51913 3.54863 3.60602 3.61690 3.62309 3.67334 3.68010 3.71377 3.71686 3.71945 3.72779 3.75992 3.76498 3.77841 3.92140 3.92609 3.95744 3.96654 4.91145 4.92887 4.93223 4.93479 5.00110 5.03818 5.03956</array>
                  <module cmlx:templateRef="mulliken">
                     <module cmlx:templateRef="l601.mullik">
                        <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                        <list cmlx:templateRef="row">
                           <array dataType="xsd:integer" dictRef="cc:serial" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                           <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C C C H C H C H O C H H H C H H H C C H H C C C C H C H C H H H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="74">0.509677 0.135639 -0.019717 -0.119174 -0.012428 0.109440 -0.182155 0.081897 0.085494 0.096193 0.168155 -0.030737 -0.188049 -0.110655 0.090407 0.125808 -0.012535 0.099328 0.084825 0.624365 -0.176708 -0.175513 -0.180362 0.628768 -0.181365 -0.169709 -0.181682 -0.218702 0.040231 0.155539 0.136681 -0.374212 -0.010762 0.067588 0.072359 0.090008 -0.003722 0.089303 0.067225 0.072112 -0.345554 0.078001 -0.172564 -0.034455 -0.088591 0.110298 -0.221717 0.042067 0.200797 0.045471 -0.397510 0.045235 0.046641 0.078689 0.050608 0.173794 0.050023 0.068674 -0.025382 -0.085508 -0.038428 0.063716 0.064427 -0.063106 -0.037976 -0.027516 -0.038162 0.049880 -0.039988 0.052232 -0.047332 0.054028 0.051807 0.054549</array>
                        </list>
                        <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                     </module>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.0742 1.7978 -2.7081</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8892</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-213.8342 -217.5082 -236.5406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5956 9.2617 -2.4005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7935 5.1195 -13.9129 -3.5956 9.2617 -2.4005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">127.8531 -599.9776 507.2320 24.8343 -156.0825 140.8319 30.9220 -158.8691 153.6216 2.4264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13309.3995 -12812.2044 -5862.0171 2277.5115 -1879.5020 2733.3362 934.0313 -1937.0097 468.4741 -4512.5274 -3134.1864 -3064.6633 228.2014 -827.4064 737.2029</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Co"
                                 id="a1"
                                 x3="-0.76783"
                                 y3="0.044898"
                                 z3="-1.123513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.823014"
                                 y3="-0.689245"
                                 z3="-0.171948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.982729"
                                 y3="-1.412332"
                                 z3="0.093325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.985711"
                                 y3="-2.777505"
                                 z3="-0.174192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.852742"
                                 y3="-3.377925"
                                 z3="-0.709654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.740678"
                                 y3="-2.578907"
                                 z3="-0.951747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.729389"
                                 y3="-1.27931"
                                 z3="-0.672768">
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                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a60 a64" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a66 a69" order="S"/>
                           <bond atomRefs2="a66 a70" order="S"/>
                           <bond atomRefs2="a67 a71" order="S"/>
                           <bond atomRefs2="a67 a72" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a73" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                        </bondArray>
                        <formula concise="C32H30CoF6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">633.2776192000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H6F6N2.C11H11.C5H7O2.C4H6O.Co/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-3-7-10(2)11-8-5-4-6-9-11;1-4(6)3-5(2)7;1-2-3-4-5;/h1-6H;4-9H,2H2,1H3;3H,1-2H3;2-4H,1H3;/q-2;;-2;-1;+5/rC32H30CoF6N2O3/c1-6-7-17-42-33(43-24(4)19-25(5)44-33,23(3)18-22(2)26-11-9-8-10-12-26)40-15-13-27(31(34,35)36)20-29(40)30-21-28(32(37,38)39)14-16-41(30)33/h6-21H,2H2,1,3-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;56,61,43,71,67,69,44,65,66,60,64;33,37,28,30,31,41,32;52,45,47,49,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;2.3,3.3,4.3,5-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3C3C3HC3HC3HOCHHHCHHHC3C3HHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s1;s42s43;;s45;s45;s47;s47;s49;s1s49;s45;s52;s52;s52;s43;s56;s56;s56;s44;s60;s61;s61;s60;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;/rC:-.7678,.0449,-1.1235;1.823,-.6892,-.1719;2.9827,-1.4123,.0933;2.9857,-2.7775,-.1742;1.8527,-3.3779,-.7097;.7407,-2.5789,-.9517;.7294,-1.2793,-.6728;3.8727,-.9257,.4895;1.8216,-4.4411,-.9482;-.1593,-2.9992,-1.3998;1.6922,.7672,.0617;2.6807,1.5225,.6834;.5325,1.325,-.3446;2.4564,2.8789,.8979;3.6121,1.0592,1.0074;.3153,2.6186,-.1136;1.2523,3.4407,.502;-.6437,3.0286,-.4218;1.0223,4.4936,.6612;4.211,-3.6026,.1515;5.3333,-2.8943,.0146;4.3094,-4.6733,-.6359;4.1679,-4.0382,1.4147;3.5171,3.702,1.5958;4.7162,3.5172,1.0388;3.2473,5.0049,1.5523;3.6198,3.3527,2.8814;-2.6676,-2.0893,.3222;-3.2744,-2.845,.8191;-2.1043,-1.0692,1.1101;-2.5653,-2.1398,-1.0729;-1.871,-1.3423,-1.7854;-2.3634,-1.0358,2.5874;-2.8716,-1.9403,2.9425;-1.4112,-.9075,3.1228;-2.9897,-.1588,2.8162;-3.3187,-3.18,-1.8473;-2.6431,-3.6682,-2.5648;-3.7785,-3.9324,-1.1955;-4.109,-2.6801,-2.4299;-1.3967,-.1176,.6649;-.8129,2.4056,-2.8176;-2.1329,1.3658,-1.5596;-1.8343,2.4003,-2.4334;-2.5588,.9232,-3.6587;-2.8071,.0729,-3.0162;-1.4082,.6801,-4.5064;-1.4749,.9608,-5.5604;-.1945,.2867,-4.0164;.6265,.1476,-4.7413;.1663,.1424,-2.7887;-3.7863,1.5242,-4.2763;-3.5536,2.3939,-4.9055;-4.2347,.7444,-4.9136;-4.5358,1.8077,-3.5258;-3.4417,1.2417,-.8553;-3.7606,.1938,-.7746;-3.301,1.6098,.1734;-4.2492,1.8241,-1.3157;-2.5092,3.6999,-2.6809;-2.0563,4.442,-3.7051;-1.2308,4.0934,-4.3332;-2.4938,5.4163,-3.9389;-3.6211,4.2066,-1.8253;-3.4271,4.4087,-.4518;-4.8636,4.5275,-2.3859;-4.4551,4.9083,.3441;-2.4601,4.1722,-.0011;-5.8954,5.024,-1.5882;-5.0254,4.3729,-3.4554;-5.6954,5.2125,-.2211;-4.287,5.0628,1.4126;-6.8617,5.2622,-2.0393;-6.5035,5.599,.4044;/R:/0/N:52,61,56,33,37,45,47,71,67,69,65,66,5,17,6,16,49,44,28,3,12,60,43,30,31,64,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,51,41,32/E:(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)(27,28)(29,30)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0943669 0.0537286 0.0414538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   802   802   802   802   802 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   799   799   799   799   799 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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=    74.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     75 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  35.6880, EpsInf=   1.8069)</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">22816 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    7527202816 using IRadAn=       1.</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= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   225 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  0 Test12= 1.04D-13 1.00D-09 XBig12= 1.07D-01 1.17D-01.</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">219 vectors produced by pass  1 Test12= 1.04D-13 1.00D-09 XBig12= 1.72D-02 3.29D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 1.04D-13 1.00D-09 XBig12= 6.27D-04 3.84D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 1.04D-13 1.00D-09 XBig12= 9.83D-06 4.82D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 1.04D-13 1.00D-09 XBig12= 1.66D-07 4.25D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  5 Test12= 1.04D-13 1.00D-09 XBig12= 1.59D-09 3.35D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  6 Test12= 1.04D-13 1.00D-09 XBig12= 1.14D-11 2.69D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">98 vectors produced by pass  7 Test12= 1.04D-13 1.00D-09 XBig12= 6.78D-14 1.77D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 1.04D-13 1.00D-09 XBig12= 3.77D-16 1.50D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.72D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1629 with   225 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">449.175 -10.154 453.796 24.466 28.514 431.352</array>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.38977893e+00 7.07301079e-01 -1.06543440e+00</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="74">27 6 6 6 6 6 7 1 1 1 6 6 7 6 1 6 6 1 1 6 9 9 9 6 9 9 9 6 1 6 6 8 6 1 1 1 6 1 1 1 8 1 6 6 6 1 6 1 6 1 8 6 1 1 1 6 1 1 1 6 6 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208007 0.002040003 -0.003122547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063076 -0.000337764 -0.000095087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077760 0.000044485 0.000036704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043189 -0.000026594 -0.000001260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000309 -0.000058586 -0.000015062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000158529 0.000109544 0.000110369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000789331 -0.000468212 0.000342626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023779 -0.000021948 0.000002688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023325 -0.000016277 -0.000000151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009517 0.000023396 -0.000047398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003014 0.000045378 -0.000097780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004886 0.000056154 0.000014507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159185 0.000443295 0.000014711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058968 -0.000008882 -0.000023229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000197 -0.000005465 0.000014288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211243 -0.000620606 0.000583410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194966 0.000021057 -0.000099024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000395431 0.000212695 -0.000022268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025360 0.000041284 -0.000000537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091384 0.000074141 -0.000047759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034653 -0.000007735 0.000002506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019865 -0.000033068 -0.000012444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019662 -0.000032426 0.000026114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037281 -0.000027833 -0.000024867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014133 0.000000293 0.000009312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001170 0.000010459 0.000011620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011562 -0.000003580 0.000023843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596245 0.000054606 0.001545362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054357 -0.000073507 0.000118144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001418384 -0.001381701 -0.000266220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563871 0.002521661 -0.003466102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773537 -0.000738672 0.001157744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000225546 0.000277415 0.000200097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038595 0.000058115 -0.000009341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034862 -0.000098215 0.000034703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085247 -0.000247652 0.000384647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014921 0.000314834 -0.000180754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032469 -0.000111979 0.000081116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058086 -0.000194996 -0.000000988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055829 0.000313954 0.000403596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715868 0.004400354 -0.000288259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001244624 0.002239479 -0.003457705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012719621 0.004347399 0.018910529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429407 0.028904247 0.005907876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850633 0.002131340 -0.001359716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383967 -0.000019322 0.003772670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000826683 -0.000276452 -0.000450328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108547 -0.000149921 -0.000113806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041651 -0.000004824 0.000367286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026639 -0.000004827 -0.000033965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114106 0.000148774 -0.000379995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000418776 -0.003335907 -0.000706465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000499779 0.000328088 0.000805718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251911 -0.000293086 -0.000181773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114630 -0.001435630 0.000066329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035736640 -0.018160927 -0.032824066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010279143 -0.021310703 0.002734619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007188653 0.001711470 0.020493733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007245032 -0.008532544 0.004431470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312117 -0.006617751 0.005251939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006553744 -0.023319024 0.029882567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010081254 -0.007306686 -0.017083630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004421179 0.020082937 0.000626987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013492699 0.006637924 -0.031805035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005842547 0.005452206 0.000322679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012343687 0.012436869 -0.005995007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410367 0.001040021 0.003674884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004120061 -0.001297524 -0.001351687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004201982 -0.001232923 -0.003781713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000979610 0.002955187 0.005822768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003486881 0.000756287 0.005792064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935584 -0.002007724 -0.004308046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004739907 0.000851320 0.000803370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003382450 -0.001265197 -0.003131580</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035736640</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006620354</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147153196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147238973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000857773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147244713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147244832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147244921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147244976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147244983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147245000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147245004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147245012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3551.99147245004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</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">-3551.99147245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.529081436732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.150206101165e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.834025336679e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  7527202816 LenX=  7525799785 LenY=  7525108393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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 /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT557387.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-06-26T20:19:33.000</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="44">1 2 3 4 5 6 7 11 12 13 14 16 17 20 21 22 23 24 25 26 27 28 30 31 32 33 37 41 43 44 45 47 49 51 52 56 60 61 64 65 66 67 69 71</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Co C C C C C N C C N C C C C F F F C F F F C C C O C C O C C C C C O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.509677 0.135639 0.062180 -0.119174 0.073066 0.205633 -0.182155 0.168155 0.059669 -0.188049 -0.110655 0.225136 0.072290 0.624365 -0.176708 -0.175513 -0.180362 0.628768 -0.181365 -0.169709 -0.181682 -0.178471 0.155539 0.136681 -0.374212 0.219193 0.224919 -0.345554 -0.172564 0.043546 0.021707 -0.179650 0.246269 -0.397510 0.221173 0.267110 -0.085508 0.089715 -0.063106 0.011903 0.024715 0.015867 0.011819 0.007217</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="165">-24.86573 -24.86358 -24.86350 -24.86271 -24.86142 -24.85988 -19.27557 -19.27337 -19.24428 -14.52008 -14.50551 -10.56556 -10.56424 -10.39288 -10.39278 -10.39029 -10.38635 -10.37466 -10.36990 -10.36472 -10.36190 -10.35873 -10.35228 -10.35134 -10.34896 -10.34690 -10.34406 -10.34167 -10.33355 -10.32439 -10.31674 -10.30614 -10.30583 -10.30563 -10.30528 -10.30497 -10.30430 -10.29854 -10.29775 -10.29739 -10.29678 -10.28449 -10.27222 -3.88713 -2.56276 -2.56007 -2.55273 -1.42589 -1.42479 -1.33065 -1.32948 -1.32695 -1.32598 -1.15245 -1.13557 -1.11141 -1.10036 -1.08369 -0.96707 -0.96181 -0.95436 -0.94080 -0.93166 -0.89435 -0.88197 -0.87589 -0.86971 -0.84150 -0.84105 -0.83825 -0.83133 -0.82824 -0.80869 -0.79766 -0.79380 -0.78789 -0.76968 -0.75250 -0.74885 -0.71715 -0.71138 -0.70603 -0.70502 -0.70385 -0.70297 -0.70102 -0.69661 -0.67819 -0.66789 -0.66322 -0.65157 -0.63882 -0.63609 -0.62631 -0.61405 -0.60636 -0.60285 -0.60034 -0.59621 -0.58859 -0.58059 -0.57859 -0.57792 -0.57639 -0.57467 -0.57369 -0.57184 -0.56859 -0.55920 -0.55813 -0.55416 -0.54979 -0.54492 -0.54288 -0.53961 -0.53629 -0.53211 -0.53113 -0.52815 -0.52637 -0.52500 -0.52101 -0.51849 -0.51494 -0.51418 -0.50788 -0.50592 -0.50225 -0.49888 -0.49673 -0.49439 -0.49312 -0.48633 -0.48402 -0.48285 -0.48001 -0.47223 -0.46951 -0.46852 -0.46377 -0.45901 -0.45728 -0.45362 -0.44585 -0.43678 -0.43326 -0.43013 -0.42715 -0.42306 -0.41778 -0.41067 -0.40597 -0.40487 -0.39433 -0.39110 -0.38014 -0.37872 -0.37049 -0.35361 -0.34754 -0.34710 -0.33750 -0.32215 -0.31348 -0.27481</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="613">-0.03546 -0.00100 0.00398 0.00598 0.01289 0.01493 0.02294 0.02613 0.05325 0.05630 0.06235 0.11628 0.12960 0.13562 0.14308 0.14878 0.15328 0.15523 0.15783 0.16372 0.16907 0.17181 0.17627 0.18356 0.18882 0.19315 0.19658 0.20157 0.20584 0.20675 0.20955 0.21087 0.21219 0.21538 0.22278 0.22346 0.22441 0.23069 0.23510 0.23762 0.24093 0.24497 0.25181 0.25351 0.25879 0.26125 0.26667 0.27234 0.27402 0.27837 0.28200 0.28578 0.28776 0.28893 0.29372 0.29596 0.30103 0.30393 0.31154 0.31769 0.32352 0.32501 0.32730 0.33144 0.33904 0.34355 0.34584 0.35822 0.36618 0.36835 0.36921 0.37305 0.38077 0.38927 0.39459 0.39830 0.40385 0.40573 0.40741 0.41682 0.42336 0.43178 0.43767 0.43999 0.44382 0.44847 0.45689 0.45810 0.46429 0.46579 0.46782 0.47559 0.47699 0.48063 0.48914 0.49263 0.49613 0.49968 0.50218 0.50714 0.50785 0.51007 0.51471 0.51890 0.52247 0.52361 0.52639 0.52993 0.53247 0.53618 0.54093 0.54676 0.54762 0.55681 0.55998 0.56063 0.56638 0.57273 0.57320 0.57830 0.58070 0.58184 0.58870 0.59107 0.59436 0.60219 0.60718 0.61061 0.61217 0.61916 0.62373 0.62883 0.63069 0.63721 0.64812 0.65335 0.65834 0.65922 0.66678 0.67033 0.67668 0.68281 0.68466 0.69109 0.69405 0.69825 0.69879 0.70248 0.70499 0.70610 0.71217 0.71463 0.71878 0.72032 0.72263 0.72600 0.72773 0.72958 0.73000 0.73519 0.73708 0.74151 0.74294 0.74511 0.74753 0.75037 0.75322 0.75361 0.75544 0.75967 0.76081 0.76703 0.77186 0.77292 0.77681 0.78087 0.78253 0.78466 0.78857 0.79039 0.79628 0.79849 0.80534 0.80954 0.81192 0.81414 0.81838 0.81972 0.82082 0.82255 0.82279 0.82680 0.83256 0.83525 0.84273 0.84635 0.84799 0.85124 0.85390 0.85923 0.86707 0.87364 0.87400 0.88133 0.88942 0.89242 0.89528 0.90225 0.90567 0.91271 0.91549 0.92459 0.93399 0.94322 0.94414 0.94870 0.97174 0.98174 0.98274 0.99436 0.99540 1.00685 1.00885 1.01248 1.02813 1.03665 1.05007 1.05443 1.06527 1.07166 1.08425 1.09313 1.10246 1.11077 1.12098 1.14166 1.14702 1.15023 1.15666 1.15896 1.16048 1.16813 1.17216 1.17507 1.17958 1.18682 1.19107 1.19389 1.20297 1.20886 1.21118 1.22042 1.23432 1.23662 1.24908 1.25149 1.26105 1.26446 1.27533 1.27999 1.28408 1.29094 1.29489 1.30243 1.30394 1.30442 1.30773 1.31283 1.31412 1.32571 1.33151 1.33290 1.34123 1.35085 1.36419 1.37017 1.37152 1.37965 1.38429 1.39075 1.39296 1.39439 1.40340 1.40475 1.40899 1.41340 1.41825 1.42103 1.42352 1.43246 1.43661 1.44042 1.44705 1.45111 1.45138 1.45957 1.46920 1.47775 1.48117 1.49326 1.50157 1.51878 1.52614 1.53318 1.53787 1.53999 1.54883 1.55092 1.56276 1.56606 1.57123 1.57802 1.59138 1.59726 1.60361 1.60842 1.61569 1.62184 1.63513 1.63649 1.64506 1.65612 1.66428 1.66660 1.66909 1.67566 1.68081 1.68931 1.69631 1.70079 1.70260 1.71638 1.72496 1.72850 1.73581 1.74558 1.75080 1.75543 1.75690 1.76086 1.76476 1.76844 1.77552 1.78518 1.79100 1.79162 1.79995 1.80446 1.80853 1.81307 1.81375 1.81635 1.82311 1.82795 1.83499 1.83990 1.84201 1.84386 1.84667 1.85164 1.85500 1.85810 1.85911 1.86608 1.86854 1.87339 1.87819 1.88206 1.88533 1.88549 1.88797 1.89011 1.89422 1.89993 1.90602 1.91347 1.92163 1.92475 1.92525 1.93034 1.93629 1.94160 1.94504 1.94746 1.95290 1.96304 1.96360 1.96817 1.97588 1.97714 1.98137 1.98873 1.99433 1.99609 1.99911 2.00549 2.00711 2.00990 2.02201 2.02410 2.02816 2.03405 2.03589 2.04876 2.05139 2.05546 2.06005 2.06360 2.06726 2.07084 2.07810 2.08124 2.08380 2.09460 2.09811 2.10322 2.10867 2.11469 2.11927 2.12303 2.12392 2.12865 2.13248 2.14157 2.14643 2.15225 2.15936 2.16539 2.17273 2.17391 2.18413 2.18644 2.19062 2.19405 2.20467 2.20886 2.21961 2.22128 2.23622 2.23878 2.24457 2.24878 2.25515 2.26356 2.27325 2.27824 2.28706 2.29892 2.30557 2.32106 2.32249 2.33470 2.34175 2.34347 2.35447 2.35811 2.35942 2.36719 2.36824 2.37477 2.37537 2.37954 2.38903 2.40048 2.40426 2.40527 2.42561 2.43266 2.43547 2.43709 2.44720 2.45476 2.45847 2.46409 2.46979 2.47200 2.48356 2.48788 2.49920 2.50859 2.51487 2.52284 2.53285 2.54021 2.54574 2.55254 2.56130 2.56875 2.58531 2.60323 2.61919 2.63300 2.64100 2.64917 2.65554 2.66049 2.66364 2.66769 2.67811 2.68286 2.70106 2.70657 2.71073 2.71857 2.72614 2.73941 2.74388 2.75096 2.75423 2.76497 2.78483 2.79383 2.79914 2.80232 2.80860 2.82185 2.82434 2.82956 2.83410 2.83729 2.84289 2.84693 2.86573 2.87675 2.88484 2.89100 2.90086 2.91265 2.91817 2.92902 2.93612 2.94701 2.95793 2.96433 2.97087 2.98024 2.98540 2.99067 2.99533 3.00349 3.01508 3.02137 3.04196 3.04499 3.04900 3.07520 3.07602 3.08158 3.08918 3.09201 3.09865 3.10465 3.10905 3.11044 3.11741 3.12001 3.12231 3.12436 3.12810 3.13299 3.13514 3.13732 3.13867 3.14385 3.14764 3.14866 3.15259 3.15610 3.17724 3.18642 3.19403 3.19577 3.20868 3.21246 3.21379 3.25237 3.25813 3.26217 3.26988 3.28339 3.31472 3.33901 3.34974 3.36723 3.44769 3.49682 3.50554 3.51920 3.52267 3.55363 3.60578 3.61683 3.62427 3.67361 3.67997 3.71459 3.71852 3.72675 3.72829 3.75994 3.77029 3.77819 3.92203 3.92606 3.95734 3.96599 4.91467 4.93029 4.93455 4.93621 5.00205 5.04035 5.04368</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C C C H C H C H O C H H H C H H H C C H H C C C C H C H C H H H</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H6F6N2.C11H11.C5H7O2.C4H6O.Co/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-3-7-10(2)11-8-5-4-6-9-11;1-4(6)3-5(2)7;1-2-3-4-5;/h1-6H;4-9H,2H2,1H3;3H,1-2H3;2-4H,1H3;/q-2;;-2;-1;+5/rC32H30CoF6N2O3/c1-6-7-17-42-33(43-24(4)19-25(5)44-33,23(3)18-22(2)26-11-9-8-10-12-26)40-15-13-27(31(34,35)36)20-29(40)30-21-28(32(37,38)39)14-16-41(30)33/h6-21H,2H2,1,3-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;56,61,43,71,67,69,44,65,66,60,64;33,37,28,30,31,41,32;52,45,47,49,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;2.3,3.3,4.3,5-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3C3C3HC3HC3HOCHHHCHHHC3C3HHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s1;s42s43;;s45;s45;s47;s47;s49;s1s49;s45;s52;s52;s52;s43;s56;s56;s56;s44;s60;s61;s61;s60;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;/rC:-.7678,.0449,-1.1235;1.823,-.6892,-.1719;2.9827,-1.4123,.0933;2.9857,-2.7775,-.1742;1.8527,-3.3779,-.7097;.7407,-2.5789,-.9517;.7294,-1.2793,-.6728;3.8727,-.9257,.4895;1.8216,-4.4411,-.9482;-.1593,-2.9992,-1.3998;1.6922,.7672,.0617;2.6807,1.5225,.6834;.5325,1.325,-.3446;2.4564,2.8789,.8979;3.6121,1.0592,1.0074;.3153,2.6186,-.1136;1.2523,3.4407,.502;-.6437,3.0286,-.4218;1.0223,4.4936,.6612;4.211,-3.6026,.1515;5.3333,-2.8943,.0146;4.3094,-4.6733,-.6359;4.1679,-4.0382,1.4147;3.5171,3.702,1.5958;4.7162,3.5172,1.0388;3.2473,5.0049,1.5523;3.6198,3.3527,2.8814;-2.6676,-2.0893,.3222;-3.2744,-2.845,.8191;-2.1043,-1.0692,1.1101;-2.5653,-2.1398,-1.0729;-1.871,-1.3423,-1.7854;-2.3634,-1.0358,2.5874;-2.8716,-1.9403,2.9425;-1.4112,-.9075,3.1228;-2.9897,-.1588,2.8162;-3.3187,-3.18,-1.8473;-2.6431,-3.6682,-2.5648;-3.7785,-3.9324,-1.1955;-4.109,-2.6801,-2.4299;-1.3967,-.1176,.6649;-.8129,2.4056,-2.8176;-2.1329,1.3658,-1.5596;-1.8343,2.4003,-2.4334;-2.5588,.9232,-3.6587;-2.8071,.0729,-3.0162;-1.4082,.6801,-4.5064;-1.4749,.9608,-5.5604;-.1945,.2867,-4.0164;.6265,.1476,-4.7413;.1663,.1424,-2.7887;-3.7863,1.5242,-4.2763;-3.5536,2.3939,-4.9055;-4.2347,.7444,-4.9136;-4.5358,1.8077,-3.5258;-3.4417,1.2417,-.8553;-3.7606,.1938,-.7746;-3.301,1.6098,.1734;-4.2492,1.8241,-1.3157;-2.5092,3.6999,-2.6809;-2.0563,4.442,-3.7051;-1.2308,4.0934,-4.3332;-2.4938,5.4163,-3.9389;-3.6211,4.2066,-1.8253;-3.4271,4.4087,-.4518;-4.8636,4.5275,-2.3859;-4.4551,4.9083,.3441;-2.4601,4.1722,-.0011;-5.8954,5.024,-1.5882;-5.0254,4.3729,-3.4554;-5.6954,5.2125,-.2211;-4.287,5.0628,1.4126;-6.8617,5.2622,-2.0393;-6.5035,5.599,.4044;/R:/0/N:52,61,56,33,37,45,47,71,67,69,65,66,5,17,6,16,49,44,28,3,12,60,43,30,31,64,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,51,41,32/E:(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)(27,28)(29,30)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 12 12 1 12 1 12 1 16 12 1 1 1 12 1 1 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 0 0 1 0 1 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_alk_iso_ins_ald_ts1.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 43 43 44 45 45 45 47 47 49 49 52 52 52 56 56 56 60 60 61 61 64 64 65 65 66 66 67 67 69 69 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">7 13 32 41 43 51 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 44 44 56 60 46 47 52 48 49 50 51 53 54 55 57 58 59 61 64 62 63 65 66 67 68 69 70 71 72 71 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="78">2.049 1.984 1.8919 1.9027 1.949 1.9118 1.3922 1.3398 1.4809 1.3911 1.089 1.3895 1.5126 1.3906 1.09 1.3293 1.0897 1.3907 1.3495 1.3915 1.0895 1.3319 1.3864 1.5131 1.3902 1.0876 1.0895 1.3342 1.3327 1.337 1.335 1.3313 1.3362 1.0891 1.4067 1.3998 1.5002 1.2667 1.275 1.4997 1.0965 1.0998 1.1016 1.0998 1.0966 1.1018 1.0913 1.3867 1.4914 1.4852 1.0943 1.4497 1.4998 1.0928 1.3667 1.1041 1.2876 1.0984 1.1025 1.0979 1.0983 1.1015 1.097 1.3434 1.4917 1.0943 1.0933 1.4017 1.4004 1.3929 1.0928 1.3955 1.0926 1.3965 1.0926 1.3945 1.0927 1.0926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">7 7 7 7 13 13 13 32 32 32 41 43 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 1 1 44 42 42 43 46 46 47 45 45 48 47 47 50 1 45 45 45 53 53 54 43 43 43 57 57 58 44 44 61 60 60 62 60 60 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 43 43 43 44 44 44 45 45 45 47 47 47 49 49 49 51 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 61 61 61 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">13 32 41 51 41 43 51 41 43 51 43 51 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 44 56 56 43 60 60 47 52 52 48 49 49 50 51 51 49 53 54 55 54 55 55 57 58 59 58 59 59 61 64 64 62 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="135">81.4727 91.6708 88.8283 82.389 84.4172 96.2933 89.3576 94.2151 90.5871 91.0079 92.1035 96.4736 121.4966 123.6677 114.8351 118.349 121.2007 120.4465 119.7612 119.7097 120.5124 118.0896 121.9426 119.9652 122.1424 120.6952 117.1537 113.2073 126.2913 120.1401 122.8075 115.7825 121.398 118.927 120.6434 120.4264 114.5026 126.0077 119.2986 119.4042 119.2318 121.3397 122.7654 117.4392 119.7945 118.1787 122.2217 119.5992 111.6971 111.7675 110.7984 107.6826 107.2822 107.3887 111.2202 112.0414 110.8208 107.6912 107.2258 107.6275 118.0775 118.0613 123.7258 119.9099 124.8592 115.2049 125.0406 120.1936 114.7622 125.4959 112.3623 109.4147 108.6872 109.8623 109.0236 107.3552 109.647 112.3156 108.5788 109.9231 107.2832 108.9518 125.3927 119.7193 116.9087 123.2752 115.282 111.2459 131.2976 113.1505 111.5557 118.4272 118.192 122.9198 118.2928 117.4632 128.5278 113.8005 134.364 112.3202 106.7072 112.3799 108.368 109.3787 107.4621 111.6451 107.5258 113.8035 106.6982 108.8808 107.9744 117.209 122.7075 120.0635 121.0584 121.3576 117.5833 120.5189 120.6337 118.8189 120.6271 119.6988 119.6741 120.5767 119.3931 120.0249 120.1567 119.7319 120.1114 120.1616 119.6997 120.1385 119.6534 120.1492 120.1971</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="6">A136 A137 A138 A139 A140 A141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="6">7 13 41 7 13 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="6">1 1 1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="6">43 32 51 43 32 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="6">13 7 7 13 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.766</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.1435</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.2173</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.8423</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.7135</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.9774</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="186">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="186">13 13 32 32 41 41 51 51 7 7 41 41 43 43 51 51 7 41 43 51 7 13 32 43 13 13 32 32 41 41 51 51 7 13 32 43 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 1 1 56 56 1 1 1 44 44 44 42 42 43 43 46 46 52 52 46 46 46 47 47 47 45 45 48 48 47 50 44 44 64 64 44 44 61 61 60 60 66 66 60 60 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="186">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 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 43 43 43 43 43 43 43 43 43 43 44 44 44 44 45 45 45 45 45 45 45 45 45 45 47 47 47 47 49 49 60 60 60 60 60 60 60 60 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="186">7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 43 43 43 43 43 43 43 43 51 51 51 51 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 56 56 56 56 56 56 60 60 60 60 47 47 47 47 52 52 52 52 52 52 49 49 49 49 51 51 61 61 61 61 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="186">2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 44 56 44 56 44 56 44 56 49 49 49 49 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 42 60 42 60 57 58 59 57 58 59 61 64 61 64 48 49 48 49 53 54 55 53 54 55 50 51 50 51 1 1 62 63 62 63 65 66 65 66 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="186">-3.2309 -176.2806 178.0556 5.0059 -87.7609 99.1894 87.2617 -85.788 0.7339 -174.1733 90.3832 -84.5239 -178.1084 6.9845 -81.6663 103.4266 79.6557 -9.2921 -101.4447 162.0699 -79.9097 -161.4555 11.6796 102.4237 60.1618 -116.3778 -120.9858 62.4746 144.7744 -31.7652 -29.9047 153.5556 144.8604 -133.657 53.3093 -37.396 -0.0205 179.2749 -179.7025 -0.4071 -174.7648 -1.2406 4.9436 178.4678 -6.0502 175.2014 174.2486 -4.4998 0.8469 -177.6756 -178.4541 3.0235 -0.4444 178.98 178.066 -2.5097 -32.2286 -152.9515 87.3193 149.2603 28.5374 -91.1919 -0.8328 178.0681 179.7311 -1.3681 174.2937 1.6827 -4.6441 -177.2551 -178.0951 1.2581 0.5846 179.9378 1.6799 176.9566 -177.0877 -1.811 0.6913 178.9223 -178.6633 -0.4323 176.4743 -3.1703 1.7889 -177.8557 -0.7307 179.0543 -178.9232 0.8617 50.1875 170.7778 -68.9907 -131.6169 -11.0266 109.2049 -0.5172 179.692 179.1194 -0.6714 -0.8302 -178.8857 174.8495 -3.206 -178.4469 2.27 5.8727 -173.4104 8.8534 131.1658 -111.8923 -172.9101 -50.5977 66.3443 -7.4378 174.4251 2.5846 -178.0977 -131.7513 -9.2275 111.325 48.8951 171.4189 -68.0286 -0.763 -162.2635 175.5458 14.0453 -40.8865 75.8248 -164.6368 142.7082 -100.5805 18.9579 24.822 -153.548 -173.1063 8.5237 134.334 -54.6741 1.0337 172.0256 178.6575 -62.7303 54.8125 -47.3546 71.2576 -171.1995 -178.7386 -4.3501 -7.7553 166.6332 14.0899 -171.3515 0.5886 -179.1005 179.0039 -0.6852 58.8968 -123.0684 -119.4283 58.6066 178.6439 -1.3533 0.5739 -179.4234 -178.8497 1.9843 -0.782 -179.9479 0.0804 -179.8253 -179.9223 0.172 0.337 -179.5199 179.4977 -0.3592 -0.5348 179.6548 179.3706 -0.4398 0.3273 -179.8623 -179.8163 -0.006</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="186">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="216">-0.06057 0.00034 0.00050 0.00072 0.00126 0.00161 0.00309 0.00345 0.00391 0.00590 0.00669 0.00705 0.00831 0.00888 0.01136 0.01288 0.01334 0.01394 0.01517 0.01577 0.01627 0.01680 0.01685 0.01756 0.01769 0.01829 0.01903 0.01995 0.01998 0.02110 0.02271 0.02295 0.02347 0.02392 0.02421 0.02487 0.02515 0.02599 0.02627 0.02647 0.02705 0.02765 0.02883 0.03007 0.03061 0.03078 0.03090 0.03112 0.03259 0.03524 0.04191 0.04264 0.04783 0.04987 0.05121 0.05152 0.05207 0.05388 0.05464 0.05471 0.05520 0.05542 0.05596 0.05740 0.06651 0.07141 0.08128 0.08236 0.08966 0.09955 0.10241 0.10710 0.10835 0.10955 0.11061 0.11136 0.11324 0.11412 0.11456 0.11597 0.11684 0.11752 0.11859 0.12069 0.12122 0.12182 0.12200 0.12205 0.12288 0.12476 0.12581 0.12612 0.12657 0.12723 0.13026 0.13092 0.13483 0.13518 0.13573 0.13724 0.13754 0.13764 0.13827 0.14062 0.14175 0.14279 0.14386 0.14969 0.15340 0.15421 0.17136 0.17637 0.17658 0.18465 0.19091 0.19190 0.19336 0.19389 0.19549 0.19661 0.19872 0.20009 0.20045 0.20203 0.20612 0.20957 0.21373 0.21711 0.22062 0.22687 0.23866 0.24239 0.24305 0.24685 0.26099 0.26484 0.26529 0.26662 0.27053 0.28469 0.29265 0.29453 0.29649 0.31936 0.31983 0.32581 0.32641 0.33050 0.33588 0.33908 0.34176 0.34243 0.34423 0.34450 0.34495 0.34647 0.34820 0.34850 0.35095 0.35310 0.35490 0.35566 0.35601 0.36102 0.36242 0.36298 0.36349 0.36370 0.36456 0.36494 0.36568 0.36738 0.36868 0.37196 0.37233 0.37242 0.37304 0.37358 0.37567 0.37898 0.38201 0.38381 0.39025 0.39346 0.39464 0.39652 0.40765 0.41486 0.42943 0.43040 0.43102 0.44153 0.44223 0.45797 0.46423 0.47507 0.47765 0.48919 0.49109 0.50287 0.51005 0.52207 0.52547 0.52799 0.56681 0.56720 0.56898 0.57402 0.58372 0.60205 0.62914 0.66402 0.67438 0.84810 1.32592 2.39396</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D139      D146       R52      D147      D140</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.29234  -0.24300   0.24213  -0.23940  -0.23882</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D145      D148      D142      D126      D144</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 84.56 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">0.00044787 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="405">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 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</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">0.000055 0.000005 0.002447 0.000448</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.026879e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <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>
                  <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">-0.0819161017</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0943669 0.0537286 0.0414538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   799   799   799   799   799 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3551.99147245019</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3551.99147245</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">3.529081437230e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.150206101104e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.834025335572e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  7527202816 LenX=  7525799785 LenY=  7525108393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    74.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     75 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  35.6880, EpsInf=   1.8069)</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">22816 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    7527202816 using IRadAn=       1.</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= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   225 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  0 Test12= 1.04D-13 1.00D-09 XBig12= 2.10D+02 5.44D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  1 Test12= 1.04D-13 1.00D-09 XBig12= 2.04D+01 5.29D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  2 Test12= 1.04D-13 1.00D-09 XBig12= 6.50D-01 9.17D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  3 Test12= 1.04D-13 1.00D-09 XBig12= 1.00D-02 1.12D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  4 Test12= 1.04D-13 1.00D-09 XBig12= 1.40D-04 1.25D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  5 Test12= 1.04D-13 1.00D-09 XBig12= 1.18D-06 8.54D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">218 vectors produced by pass  6 Test12= 1.04D-13 1.00D-09 XBig12= 7.78D-09 6.59D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">94 vectors produced by pass  7 Test12= 1.04D-13 1.00D-09 XBig12= 4.49D-11 4.61D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.04D-13 1.00D-09 XBig12= 2.53D-13 3.19D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 1.04D-13 1.00D-09 XBig12= 1.37D-15 2.73D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.31D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1650 with   225 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      576.79 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">575.023 -44.151 604.247 37.521 15.694 551.113</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">447.487 -22.449 450.829 25.956 19.985 429.772</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT71942.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-06-26T21:38:03.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="165">-24.86573 -24.86358 -24.86350 -24.86271 -24.86142 -24.85988 -19.27557 -19.27337 -19.24428 -14.52008 -14.50551 -10.56556 -10.56424 -10.39288 -10.39278 -10.39029 -10.38635 -10.37466 -10.36990 -10.36472 -10.36190 -10.35873 -10.35228 -10.35134 -10.34896 -10.34690 -10.34406 -10.34167 -10.33355 -10.32439 -10.31674 -10.30614 -10.30583 -10.30563 -10.30528 -10.30497 -10.30430 -10.29854 -10.29775 -10.29739 -10.29678 -10.28449 -10.27222 -3.88713 -2.56276 -2.56007 -2.55273 -1.42589 -1.42479 -1.33065 -1.32948 -1.32695 -1.32598 -1.15245 -1.13557 -1.11141 -1.10036 -1.08369 -0.96707 -0.96181 -0.95436 -0.94080 -0.93166 -0.89435 -0.88197 -0.87589 -0.86971 -0.84150 -0.84105 -0.83825 -0.83133 -0.82824 -0.80869 -0.79766 -0.79380 -0.78789 -0.76968 -0.75250 -0.74885 -0.71715 -0.71138 -0.70603 -0.70502 -0.70385 -0.70297 -0.70102 -0.69661 -0.67819 -0.66789 -0.66322 -0.65157 -0.63882 -0.63609 -0.62631 -0.61405 -0.60636 -0.60285 -0.60034 -0.59621 -0.58859 -0.58059 -0.57859 -0.57792 -0.57639 -0.57467 -0.57369 -0.57184 -0.56859 -0.55920 -0.55813 -0.55416 -0.54979 -0.54492 -0.54288 -0.53961 -0.53629 -0.53211 -0.53113 -0.52815 -0.52637 -0.52500 -0.52101 -0.51849 -0.51494 -0.51418 -0.50788 -0.50592 -0.50225 -0.49888 -0.49673 -0.49439 -0.49312 -0.48633 -0.48402 -0.48285 -0.48001 -0.47223 -0.46951 -0.46852 -0.46377 -0.45901 -0.45728 -0.45362 -0.44585 -0.43678 -0.43326 -0.43013 -0.42715 -0.42306 -0.41778 -0.41067 -0.40597 -0.40487 -0.39433 -0.39110 -0.38014 -0.37872 -0.37049 -0.35361 -0.34754 -0.34710 -0.33750 -0.32215 -0.31348 -0.27481</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="613">-0.03546 -0.00100 0.00398 0.00598 0.01289 0.01493 0.02294 0.02613 0.05325 0.05630 0.06235 0.11628 0.12960 0.13562 0.14308 0.14878 0.15328 0.15523 0.15783 0.16372 0.16907 0.17181 0.17627 0.18356 0.18882 0.19315 0.19658 0.20157 0.20584 0.20675 0.20955 0.21087 0.21219 0.21538 0.22278 0.22346 0.22441 0.23069 0.23510 0.23762 0.24093 0.24497 0.25181 0.25351 0.25879 0.26125 0.26667 0.27234 0.27402 0.27837 0.28200 0.28578 0.28776 0.28893 0.29372 0.29596 0.30103 0.30393 0.31154 0.31769 0.32352 0.32501 0.32730 0.33144 0.33904 0.34355 0.34584 0.35822 0.36618 0.36835 0.36921 0.37305 0.38077 0.38927 0.39459 0.39830 0.40385 0.40573 0.40741 0.41682 0.42336 0.43178 0.43767 0.43999 0.44382 0.44847 0.45689 0.45810 0.46429 0.46579 0.46782 0.47559 0.47699 0.48063 0.48914 0.49263 0.49613 0.49968 0.50218 0.50714 0.50785 0.51007 0.51471 0.51890 0.52247 0.52361 0.52639 0.52993 0.53247 0.53618 0.54093 0.54676 0.54762 0.55681 0.55998 0.56063 0.56638 0.57273 0.57320 0.57830 0.58070 0.58184 0.58870 0.59107 0.59436 0.60219 0.60718 0.61061 0.61217 0.61916 0.62373 0.62883 0.63069 0.63721 0.64812 0.65335 0.65834 0.65922 0.66678 0.67033 0.67668 0.68281 0.68466 0.69109 0.69405 0.69825 0.69879 0.70248 0.70499 0.70610 0.71217 0.71463 0.71878 0.72032 0.72263 0.72600 0.72773 0.72958 0.73000 0.73519 0.73708 0.74151 0.74294 0.74511 0.74753 0.75037 0.75322 0.75361 0.75544 0.75967 0.76081 0.76703 0.77186 0.77292 0.77681 0.78087 0.78253 0.78466 0.78857 0.79039 0.79628 0.79849 0.80534 0.80954 0.81192 0.81414 0.81838 0.81972 0.82082 0.82255 0.82279 0.82680 0.83256 0.83525 0.84273 0.84635 0.84799 0.85124 0.85390 0.85923 0.86707 0.87364 0.87400 0.88133 0.88942 0.89242 0.89528 0.90225 0.90567 0.91271 0.91549 0.92459 0.93399 0.94322 0.94414 0.94870 0.97174 0.98174 0.98274 0.99436 0.99540 1.00685 1.00885 1.01248 1.02813 1.03665 1.05007 1.05443 1.06527 1.07166 1.08425 1.09313 1.10246 1.11077 1.12098 1.14166 1.14702 1.15023 1.15666 1.15896 1.16048 1.16813 1.17216 1.17507 1.17958 1.18682 1.19107 1.19389 1.20297 1.20886 1.21118 1.22042 1.23432 1.23662 1.24908 1.25149 1.26105 1.26446 1.27533 1.27999 1.28408 1.29094 1.29489 1.30243 1.30394 1.30442 1.30773 1.31283 1.31412 1.32571 1.33151 1.33290 1.34123 1.35085 1.36419 1.37017 1.37152 1.37965 1.38429 1.39075 1.39296 1.39439 1.40340 1.40475 1.40899 1.41340 1.41825 1.42103 1.42352 1.43246 1.43661 1.44042 1.44705 1.45111 1.45138 1.45957 1.46920 1.47775 1.48117 1.49326 1.50157 1.51878 1.52614 1.53318 1.53787 1.53999 1.54883 1.55092 1.56276 1.56606 1.57123 1.57802 1.59138 1.59726 1.60361 1.60842 1.61569 1.62184 1.63513 1.63649 1.64506 1.65612 1.66428 1.66660 1.66909 1.67566 1.68081 1.68931 1.69631 1.70079 1.70260 1.71638 1.72496 1.72850 1.73581 1.74558 1.75080 1.75543 1.75690 1.76086 1.76476 1.76844 1.77552 1.78518 1.79100 1.79162 1.79995 1.80446 1.80853 1.81307 1.81375 1.81635 1.82311 1.82795 1.83499 1.83990 1.84201 1.84386 1.84667 1.85164 1.85500 1.85810 1.85911 1.86608 1.86854 1.87339 1.87819 1.88206 1.88533 1.88549 1.88797 1.89011 1.89422 1.89993 1.90602 1.91347 1.92163 1.92475 1.92525 1.93034 1.93629 1.94160 1.94504 1.94746 1.95290 1.96304 1.96360 1.96817 1.97588 1.97714 1.98137 1.98873 1.99433 1.99609 1.99911 2.00549 2.00711 2.00990 2.02201 2.02410 2.02816 2.03405 2.03589 2.04876 2.05139 2.05546 2.06005 2.06360 2.06726 2.07084 2.07810 2.08124 2.08380 2.09460 2.09811 2.10322 2.10867 2.11469 2.11927 2.12303 2.12392 2.12865 2.13248 2.14157 2.14643 2.15225 2.15936 2.16539 2.17273 2.17391 2.18413 2.18644 2.19062 2.19405 2.20467 2.20886 2.21961 2.22128 2.23622 2.23878 2.24457 2.24878 2.25515 2.26356 2.27325 2.27824 2.28706 2.29892 2.30557 2.32106 2.32249 2.33470 2.34175 2.34347 2.35447 2.35811 2.35942 2.36719 2.36824 2.37477 2.37537 2.37954 2.38903 2.40048 2.40426 2.40527 2.42561 2.43266 2.43547 2.43709 2.44720 2.45476 2.45847 2.46409 2.46979 2.47200 2.48356 2.48788 2.49920 2.50859 2.51487 2.52284 2.53285 2.54021 2.54574 2.55254 2.56130 2.56875 2.58531 2.60323 2.61919 2.63300 2.64100 2.64917 2.65554 2.66049 2.66364 2.66769 2.67811 2.68286 2.70106 2.70657 2.71073 2.71857 2.72614 2.73941 2.74388 2.75096 2.75423 2.76497 2.78483 2.79383 2.79914 2.80232 2.80860 2.82185 2.82434 2.82956 2.83410 2.83729 2.84289 2.84693 2.86573 2.87675 2.88484 2.89100 2.90086 2.91265 2.91817 2.92902 2.93612 2.94701 2.95793 2.96433 2.97087 2.98024 2.98540 2.99067 2.99533 3.00349 3.01508 3.02137 3.04196 3.04499 3.04900 3.07520 3.07602 3.08158 3.08918 3.09201 3.09865 3.10465 3.10905 3.11044 3.11741 3.12001 3.12231 3.12436 3.12810 3.13299 3.13514 3.13732 3.13867 3.14385 3.14764 3.14866 3.15259 3.15610 3.17724 3.18642 3.19403 3.19577 3.20868 3.21246 3.21379 3.25237 3.25813 3.26217 3.26988 3.28339 3.31472 3.33901 3.34974 3.36723 3.44769 3.49682 3.50554 3.51920 3.52267 3.55363 3.60578 3.61683 3.62427 3.67361 3.67997 3.71459 3.71852 3.72675 3.72829 3.75994 3.77029 3.77819 3.92203 3.92606 3.95734 3.96599 4.91467 4.93029 4.93455 4.93621 5.00205 5.04035 5.04368</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C C C H C H C H O C H H H C H H H C C H H C C C C H C H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="74">0.531309 0.133330 -0.021019 -0.118195 -0.015430 0.111183 -0.185867 0.082454 0.085113 0.097127 0.168572 -0.031010 -0.187424 -0.110278 0.089533 0.120002 -0.010006 0.102105 0.083888 0.625025 -0.177627 -0.174970 -0.180384 0.628237 -0.181151 -0.170038 -0.181471 -0.214096 0.040390 0.148679 0.125731 -0.377197 -0.006609 0.064200 0.077565 0.085458 0.006063 0.074613 0.064685 0.084822 -0.351476 0.071212 -0.249520 0.025540 -0.118399 0.108638 -0.203718 0.038209 0.198856 0.045373 -0.405184 0.050544 0.048946 0.082296 0.053450 0.074222 0.061751 0.084922 0.067097 -0.061720 -0.052737 0.072253 0.073145 -0.021843 -0.041305 -0.032656 -0.045142 0.042804 -0.045509 0.035667 -0.038618 0.046461 0.049095 0.050033</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="44">1 2 3 4 5 6 7 11 12 13 14 16 17 20 21 22 23 24 25 26 27 28 30 31 32 33 37 41 43 44 45 47 49 51 52 56 60 61 64 65 66 67 69 71</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Co C C C C C N C C N C C C C F F F C F F F C C C O C C O C C C C C O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.531309 0.133330 0.061435 -0.118195 0.069683 0.208310 -0.185867 0.168572 0.058523 -0.187424 -0.110278 0.222107 0.073881 0.625025 -0.177627 -0.174970 -0.180384 0.628237 -0.181151 -0.170038 -0.181471 -0.173706 0.148679 0.125731 -0.377197 0.220614 0.230183 -0.351476 -0.249520 0.096752 -0.009760 -0.165509 0.244229 -0.405184 0.235236 0.287992 -0.061720 0.092661 -0.021843 0.001500 0.003011 0.001318 0.003586 0.011415</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.50426580e+00 7.32910881e-01 -1.10052098e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.75023330e+02 -4.41505797e+01 6.04246743e+02 3.75209091e+01 1.56943957e+01 5.51113158e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
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               </parameter>
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                  <scalar dataType="xsd:string">26-Jun-2024</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:keyword">
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                        <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">99/5=1,9=1/99</scalar>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
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                  <module cmlx:templateRef="l101.redundantcoords">
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                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 12 12 1 12 1 12 1 16 12 1 1 1 12 1 1 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 0 0 1 0 1 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_alk_iso_ins_ald_ts1.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2078</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6587.0486605718</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <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>
                  <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">-0.0819161017</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C32H30CoF6N2O3(1+)</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">0.0943669 0.0537286 0.0414538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1964  1955  1961  1963  1964 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3553.49178630600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.62666663601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134880330012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59243028187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.965763645858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59517623770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002745955832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59545810213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281864435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59645309539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000994993256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59656994991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116854518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59657947687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009526962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658040108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000924212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658061153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658066260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658067858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658068212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658068352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658068334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658068364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658068411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658068377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.59658068349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000281</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">-3554.59658068</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.542051208654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.152035789997e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.836747344473e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  7527202816 LenX=  7518513986 LenY=  7514193824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT58065.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-06-26T22:41:07.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="170">-277.81446 -33.05364 -28.67833 -28.67714 -28.67386 -24.85828 -24.85645 -24.85629 -24.85627 -24.85572 -24.85444 -19.26585 -19.26404 -19.23654 -14.50820 -14.49365 -10.55557 -10.55417 -10.38063 -10.38056 -10.37769 -10.37369 -10.35961 -10.35505 -10.35445 -10.35171 -10.34787 -10.33988 -10.33891 -10.33508 -10.33301 -10.33020 -10.32797 -10.32110 -10.31335 -10.30571 -10.29299 -10.29266 -10.29236 -10.29206 -10.29135 -10.29025 -10.28299 -10.28239 -10.28223 -10.28219 -10.27196 -10.26084 -3.88305 -2.55750 -2.55512 -2.54843 -1.44224 -1.44105 -1.35064 -1.34933 -1.34789 -1.34689 -1.16331 -1.14730 -1.11861 -1.11191 -1.08841 -0.97323 -0.96681 -0.95975 -0.94656 -0.93573 -0.90155 -0.88994 -0.88047 -0.87631 -0.84856 -0.84801 -0.84568 -0.83793 -0.83672 -0.81659 -0.80325 -0.79611 -0.79317 -0.77413 -0.75533 -0.75015 -0.72257 -0.71123 -0.70948 -0.70726 -0.70627 -0.70522 -0.70269 -0.70104 -0.68427 -0.67217 -0.66294 -0.65333 -0.64208 -0.63398 -0.62855 -0.61466 -0.60603 -0.60190 -0.59812 -0.59706 -0.59048 -0.58110 -0.58084 -0.57953 -0.57744 -0.57676 -0.57537 -0.57261 -0.56872 -0.55811 -0.55697 -0.55439 -0.54959 -0.54549 -0.54444 -0.54017 -0.53863 -0.53406 -0.53236 -0.52860 -0.52672 -0.52453 -0.52050 -0.51865 -0.51794 -0.51746 -0.50799 -0.50516 -0.50157 -0.49873 -0.49708 -0.49331 -0.49172 -0.48709 -0.48323 -0.48084 -0.48006 -0.47268 -0.46920 -0.46832 -0.46360 -0.45849 -0.45715 -0.45317 -0.44498 -0.43532 -0.43289 -0.42937 -0.42625 -0.42177 -0.41611 -0.41018 -0.40435 -0.40292 -0.39292 -0.39002 -0.37946 -0.37840 -0.37045 -0.35494 -0.34784 -0.34481 -0.33695 -0.32187 -0.31411 -0.27692</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1647">-0.03551 -0.00242 0.00378 0.00697 0.01173 0.01448 0.02108 0.02514 0.04933 0.05248 0.06063 0.09667 0.11606 0.12036 0.12347 0.12867 0.13293 0.13865 0.14240 0.14703 0.15023 0.15360 0.15500 0.15641 0.16076 0.16319 0.16883 0.17047 0.17495 0.17736 0.18172 0.18403 0.18576 0.18929 0.19364 0.19586 0.19743 0.19964 0.20158 0.20401 0.20665 0.21015 0.21247 0.21463 0.21817 0.22097 0.22141 0.22393 0.22458 0.22710 0.23025 0.23367 0.23503 0.24038 0.24210 0.24412 0.24669 0.25124 0.25249 0.25383 0.25976 0.26418 0.26589 0.27048 0.27406 0.27591 0.27887 0.28247 0.28397 0.28688 0.28834 0.29291 0.29404 0.29802 0.29857 0.30211 0.30307 0.30675 0.30926 0.31075 0.31340 0.31444 0.31969 0.32054 0.32197 0.32312 0.32329 0.32838 0.33072 0.33230 0.33444 0.33825 0.34062 0.34234 0.34401 0.34665 0.34791 0.35290 0.35663 0.35709 0.36018 0.36272 0.36364 0.36582 0.36850 0.37300 0.37527 0.37701 0.38030 0.38492 0.38561 0.38800 0.38938 0.39417 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23.17347 23.21748 23.23170 23.24457 23.25970 23.28122 23.29165 23.32233 23.34375 23.37013 23.38097 23.39850 23.44939 23.51975 23.57383 23.60013 23.63971 23.70259 23.73763 23.76759 23.78228 23.83150 23.86351 23.92329 24.19911 33.08115 33.18735 44.55698 44.63821 44.71587 57.25596 57.31694 57.32185 57.34588 57.43476 57.49253</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C C C H C H C H O C H H H C H H H C C H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.645562 0.124946 -0.108776 -0.022349 -0.106109 0.022033 -0.064342 0.141813 0.152022 0.162877 0.145996 -0.126173 0.019511 -0.015691 0.143816 0.081977 -0.121530 0.153870 0.153471 0.553908 -0.180808 -0.179431 -0.178524 0.559147 -0.180668 -0.178070 -0.178869 -0.231198 0.123331 0.271095 0.228275 -0.472113 -0.264168 0.100443 0.106911 0.110866 -0.260775 0.108261 0.101967 0.115224 -0.416511 0.179123 0.152887 -0.139946 0.157546 0.135152 -0.387832 0.124469 0.085382 0.116153 -0.469361 -0.270028 0.102429 0.131568 0.110350 -0.374026 0.137225 0.135519 0.129005 -0.040914 -0.217975 0.120460 0.127337 0.097038 -0.248864 -0.255995 -0.133860 0.158379 -0.151356 0.147906 -0.156609 0.151506 0.152496 0.153620</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3402 -3.6819 2.9994</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8060</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-213.4177 -223.7771 -237.4805</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4971 3.3991 -7.1167</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4741 1.1146 -12.5887 0.4971 3.3991 -7.1167</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.7882 -138.1975 37.3173 54.0141 -30.1462 -8.9543 -0.1310 -5.6263 38.1593 -22.5305</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18400.9276 -8868.3583 -3272.7216 409.9394 -102.9421 -86.5031 -132.6791 -8.8569 -63.1569 -4620.5206 -3607.2010 -2075.2595 137.0823 -21.1643 -33.5935</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODO01</scalar>
                           <formula concise="C 32.0 H 30.0 Co 1.0 F 6.0 N 2.0 O 3.0" formalCharge="0">
                              <atomArray count="32.0 30.0 1.0 6.0 2.0 3.0" elementType="C H Co F N O"/>
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                           <scalar dataType="xsd:string" dictRef="cc:jobname">FUNES</scalar>
                           <scalar dataType="xsd:date">2024-06-26T00:00:00.000</scalar>
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                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
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                        <list dictRef="g:archive.namevalue">
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                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-3554.5965807</scalar>
                           <scalar dataType="xsd:string">RMSD=1.119e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-2.1902751,-0.6051041,0.2331952</scalar>
                           <scalar dataType="xsd:string">Quadrupole=4.682239,4.6837654,-9.3660043,-1.6882522,5.2196647,-4.3772836</scalar>
                           <scalar dataType="xsd:string">PG=C01[X(C32H30Co1F6N2O3)]</scalar>
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                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H6F6N2.C11H11.C5H7O2.C4H6O.Co/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-3-7-10(2)11-8-5-4-6-9-11;1-4(6)3-5(2)7;1-2-3-4-5;/h1-6H;4-9H,2H2,1H3;3H,1-2H3;2-4H,1H3;/q-2;;-2;-1;+5/rC32H30CoF6N2O3/c1-6-7-17-42-33(43-24(4)19-25(5)44-33,23(3)18-22(2)26-11-9-8-10-12-26)40-15-13-27(31(34,35)36)20-29(40)30-21-28(32(37,38)39)14-16-41(30)33/h6-21H,2H2,1,3-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;56,61,43,71,67,69,44,65,66,60,64;33,37,28,30,31,41,32;52,45,47,49,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;2.3,3.3,4.3,5-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3C3C3HC3HC3HOCHHHCHHHC3C3HHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s1;s42s43;;s45;s45;s47;s47;s49;s1s49;s45;s52;s52;s52;s43;s56;s56;s56;s44;s60;s61;s61;s60;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;/rC:-.1342,-.9289,-.0648;2.5417,.0684,-.1049;3.9287,.1412,-.2003;4.6534,-1.0462,-.2092;3.9852,-2.2627,-.1417;2.5973,-2.2435,-.0572;1.9065,-1.1084,-.0234;4.4393,1.0999,-.278;4.5163,-3.2143,-.1627;2.0286,-3.1727,-.0337;1.6563,1.2554,-.0916;2.1426,2.5577,-.0507;.3314,.9994,-.0952;1.2369,3.613,-.0005;3.2149,2.7503,-.0473;-.5287,2.0138,-.0222;-.1227,3.3427,.0221;-1.5884,1.7712,.0087;-.8712,4.1325,.0765;6.1646,-1.0018,-.2586;6.6048,.0527,-.9472;6.673,-2.0959,-.8248;6.6774,-.9143,.973;1.7586,5.0317,.0689;2.6742,5.2567,-.8762;.7876,5.9292,-.0866;2.3413,5.2663,1.2483;-.0572,-3.0233,2.3562;.0183,-3.7387,3.1739;-.0176,-1.6526,2.67;-.2749,-3.5191,1.0655;-.3562,-2.8062,.0115;.1063,-1.2158,4.0999;.3114,-2.0544,4.776;.9044,-.4638,4.1845;-.8352,-.7314,4.4038;-.4487,-4.9919,.8426;.1934,-5.3185,.0115;-.2237,-5.5785,1.7414;-1.4922,-5.1811,.5438;-.1146,-.7134,1.8255;-1.9241,.3256,-1.9798;-2.066,-.6835,-.1447;-2.6316,-.0288,-1.2283;-2.6372,-2.0005,-1.7948;-2.1923,-2.5673,-.9713;-1.7942,-1.9504,-2.9731;-2.255,-2.1389,-3.9459;-.5019,-1.5068,-2.9435;.0517,-1.487,-3.8985;.1516,-1.0056,-1.9536;-4.0897,-2.3307,-1.9696;-4.5549,-1.751,-2.7783;-4.1421,-3.3997,-2.234;-4.6644,-2.1915,-1.0445;-2.8554,-1.1548,1.0296;-2.4838,-2.1167,1.4079;-2.7157,-.4211,1.8393;-3.9312,-1.2421,.8338;-3.966,.5982,-1.4073;-4.2778,1.0384,-2.6376;-3.5775,.9278,-3.4711;-5.2358,1.5239,-2.8424;-4.9284,.7805,-.2822;-4.5707,1.5316,.8459;-6.2182,.2395,-.3517;-5.4773,1.7268,1.8852;-3.571,1.9684,.9108;-7.1255,.431,.6911;-6.5068,-.3483,-1.2264;-6.7567,1.1719,1.8135;-5.1839,2.3172,2.7564;-8.1256,-.0042,.6253;-7.4658,1.3203,2.6313;/R:/0/N:52,61,56,33,37,45,47,71,67,69,65,66,5,17,6,16,49,44,28,3,12,60,43,30,31,64,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,51,41,32/E:(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)(27,28)(29,30)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_alk_iso_ins_ald_ts1.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 12 12 1 12 1 12 1 16 12 1 1 1 12 1 1 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 0 0 1 0 1 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_alk_iso_ins_ald_ts1.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2078</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6587.0486605718</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</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=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C32H30CoF6N2O3(1+)</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">0.0943669 0.0537286 0.0414538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1964  1955  1961  1963  1964 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3554.85836948956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.88967376287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031304273311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.60378575173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.285888011143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92419750728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320411755552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92408429751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113209770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92491735191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000833054393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92508154809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164196184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511440544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032857347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511781332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003407886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511870055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000887231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511880104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511884901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511885690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511885747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511885770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511885743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.92511885767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</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">-3554.92511886</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.544255350069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.152328256214e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.837057410958e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  7527202816 LenX=  7518513986 LenY=  7514193824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21948.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-06-26T23:05:16.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="170">-277.01064 -32.78788 -28.35387 -28.35203 -28.34973 -24.54153 -24.53993 -24.53973 -24.53966 -24.53923 -24.53821 -18.98275 -18.97996 -18.95787 -14.23971 -14.22551 -10.30942 -10.30828 -10.13578 -10.13528 -10.13447 -10.13104 -10.11752 -10.11382 -10.11086 -10.10881 -10.10598 -10.09841 -10.09414 -10.09362 -10.09213 -10.08960 -10.08760 -10.08118 -10.07467 -10.06674 -10.05414 -10.05377 -10.05369 -10.05333 -10.05263 -10.05075 -10.05024 -10.04903 -10.04899 -10.04812 -10.03570 -10.02631 -3.72367 -2.38179 -2.37778 -2.37546 -1.30407 -1.30306 -1.22055 -1.21941 -1.21806 -1.21726 -1.03087 -1.01740 -0.98984 -0.97049 -0.94566 -0.83136 -0.82543 -0.81922 -0.80510 -0.79415 -0.76365 -0.75438 -0.74221 -0.73972 -0.71391 -0.71204 -0.70612 -0.70216 -0.69732 -0.68383 -0.66857 -0.66090 -0.65768 -0.63539 -0.61856 -0.61121 -0.59062 -0.57994 -0.57030 -0.56908 -0.56746 -0.56637 -0.56549 -0.56377 -0.55473 -0.54317 -0.52685 -0.51893 -0.51170 -0.50192 -0.49876 -0.48271 -0.47398 -0.47119 -0.46758 -0.46721 -0.46203 -0.45031 -0.44896 -0.44353 -0.44167 -0.43645 -0.43469 -0.43441 -0.43346 -0.43039 -0.42860 -0.42788 -0.42281 -0.41953 -0.41339 -0.40685 -0.40440 -0.40344 -0.40036 -0.39926 -0.39494 -0.39406 -0.39293 -0.39148 -0.38327 -0.38244 -0.37951 -0.37735 -0.37698 -0.37657 -0.37121 -0.36975 -0.36892 -0.36653 -0.36397 -0.35976 -0.35924 -0.35368 -0.35060 -0.34979 -0.34376 -0.33835 -0.33673 -0.33477 -0.32507 -0.31805 -0.31585 -0.31236 -0.30862 -0.30664 -0.30402 -0.29656 -0.29614 -0.28911 -0.27062 -0.26421 -0.25214 -0.25153 -0.24678 -0.23753 -0.23390 -0.22838 -0.22642 -0.21874 -0.20386 -0.17825</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1647">-0.11599 -0.10336 -0.08916 -0.08547 -0.08285 -0.07478 -0.06946 -0.06457 -0.03778 -0.03654 -0.03208 0.02244 0.03502 0.03773 0.04454 0.04773 0.05538 0.06116 0.06215 0.06741 0.07337 0.07593 0.08152 0.08637 0.09084 0.09376 0.09625 0.09812 0.09909 0.10297 0.10617 0.10746 0.11029 0.11086 0.11339 0.11709 0.12085 0.12417 0.12528 0.12791 0.12918 0.13181 0.13474 0.13909 0.14076 0.14183 0.14372 0.14809 0.14962 0.15340 0.15583 0.15818 0.15954 0.16204 0.16355 0.16639 0.16950 0.17163 0.17630 0.17651 0.18294 0.18578 0.19199 0.19354 0.19627 0.19866 0.20389 0.20750 0.20788 0.21303 0.21564 0.21789 0.21921 0.22079 0.22574 0.22716 0.23125 0.23146 0.23272 0.23499 0.23754 0.23850 0.24105 0.24175 0.24344 0.24379 0.24619 0.25001 0.25289 0.25555 0.25601 0.25881 0.26232 0.26290 0.26394 0.26598 0.26849 0.27177 0.27362 0.27560 0.27966 0.28183 0.28416 0.28552 0.28858 0.29115 0.29491 0.29768 0.30195 0.30443 0.30516 0.30715 0.30783 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0.64132 0.64542 0.64655 0.64943 0.65181 0.65418 0.65551 0.65989 0.66239 0.66606 0.66930 0.67093 0.67478 0.67619 0.67838 0.68486 0.68928 0.69126 0.69313 0.69703 0.69929 0.70407 0.70554 0.71088 0.71121 0.71297 0.71622 0.71846 0.71999 0.72779 0.73051 0.73329 0.73722 0.73955 0.74337 0.74532 0.74832 0.75003 0.75721 0.75959 0.76409 0.76642 0.76814 0.77011 0.77425 0.77742 0.78119 0.78454 0.78573 0.78904 0.79230 0.79446 0.79934 0.80089 0.80356 0.80787 0.80928 0.81388 0.81907 0.82249 0.82463 0.82674 0.83144 0.83609 0.83856 0.84053 0.84743 0.85095 0.85481 0.85686 0.85886 0.86385 0.86709 0.87136 0.87384 0.87555 0.87821 0.87972 0.88035 0.88557 0.88644 0.89445 0.89608 0.90123 0.90357 0.90556 0.90907 0.91116 0.91271 0.91729 0.92210 0.92462 0.92991 0.93073 0.93379 0.93676 0.93887 0.94283 0.94422 0.94597 0.94893 0.95053 0.95559 0.95837 0.96242 0.96688 0.96853 0.97014 0.97595 0.97719 0.98009 0.98288 0.98439 0.98646 0.99542 0.99689 0.99878 1.00294 1.00556 1.00953 1.01039 1.01309 1.01625 1.01994 1.02420 1.02610 1.03042 1.03192 1.03875 1.04005 1.04232 1.04567 1.04956 1.05200 1.05778 1.06088 1.06125 1.06857 1.07444 1.07672 1.08186 1.08720 1.08815 1.09278 1.09572 1.09818 1.10557 1.10768 1.10840 1.11083 1.11288 1.11726 1.11872 1.12338 1.13014 1.13704 1.13777 1.14200 1.14663 1.14892 1.15293 1.15641 1.15907 1.16543 1.16837 1.17002 1.17407 1.17906 1.18468 1.18965 1.19066 1.19382 1.19676 1.20156 1.20500 1.20737 1.21022 1.21245 1.21512 1.22052 1.22285 1.22646 1.23009 1.23524 1.23910 1.24322 1.24646 1.25010 1.25365 1.25577 1.26051 1.26286 1.26479 1.26564 1.27372 1.27489 1.28107 1.28363 1.28660 1.28803 1.29277 1.29340 1.29802 1.29955 1.30217 1.30392 1.30462 1.30872 1.31583 1.31970 1.32427 1.32704 1.32938 1.33298 1.33546 1.33823 1.33986 1.34324 1.34463 1.34944 1.35592 1.35884 1.36017 1.36551 1.37002 1.37260 1.37487 1.37817 1.38151 1.38500 1.38769 1.39140 1.39253 1.39856 1.39930 1.40406 1.40815 1.40962 1.41283 1.41545 1.41845 1.42191 1.42705 1.43207 1.43464 1.43712 1.43991 1.44201 1.44288 1.44698 1.44820 1.45748 1.45916 1.46129 1.46159 1.46874 1.47568 1.47804 1.48243 1.48330 1.48629 1.48718 1.49122 1.49555 1.49852 1.50251 1.50566 1.50945 1.51142 1.51548 1.52462 1.52755 1.53286 1.53536 1.54125 1.54474 1.54588 1.54820 1.55148 1.55323 1.55772 1.55830 1.56574 1.56670 1.57493 1.57625 1.58149 1.58413 1.59316 1.59834 1.59968 1.60295 1.60987 1.61138 1.61414 1.61598 1.62334 1.62704 1.62838 1.63481 1.63803 1.64121 1.64366 1.65568 1.65942 1.66337 1.66714 1.67295 1.67580 1.67980 1.68970 1.69016 1.69251 1.69524 1.69835 1.70288 1.70412 1.70945 1.71574 1.71754 1.72213 1.72707 1.73502 1.73986 1.74322 1.74591 1.74818 1.76021 1.76335 1.76643 1.76816 1.76966 1.77635 1.78216 1.78863 1.79135 1.79832 1.79949 1.80519 1.80878 1.81454 1.81880 1.82168 1.83158 1.83193 1.83960 1.84563 1.85243 1.86156 1.86383 1.86537 1.86966 1.87464 1.88227 1.88432 1.89049 1.89291 1.89522 1.89745 1.90153 1.90467 1.91184 1.91790 1.93163 1.93580 1.94315 1.94424 1.94686 1.95113 1.95815 1.96534 1.96975 1.97077 1.97373 1.98280 1.98316 1.98869 1.99560 1.99947 2.00399 2.01021 2.01401 2.01863 2.02315 2.02984 2.03483 2.03857 2.04333 2.04384 2.04926 2.05749 2.05819 2.06542 2.07184 2.07517 2.08948 2.09282 2.09646 2.10206 2.10805 2.11322 2.11563 2.11861 2.11988 2.12088 2.12601 2.13560 2.14206 2.14891 2.15533 2.15881 2.16129 2.17080 2.17201 2.17501 2.18693 2.19314 2.19484 2.20319 2.21054 2.21418 2.21763 2.22322 2.22632 2.23329 2.23624 2.24696 2.24847 2.25680 2.26221 2.26362 2.27145 2.27407 2.27751 2.28423 2.29297 2.29980 2.30970 2.31317 2.31771 2.32368 2.32489 2.33195 2.33856 2.34381 2.34941 2.35101 2.35727 2.35908 2.36558 2.36803 2.36917 2.37701 2.38332 2.38533 2.39023 2.39448 2.40062 2.41079 2.41235 2.41605 2.41735 2.42728 2.43321 2.44592 2.44833 2.45383 2.45721 2.46020 2.47064 2.47670 2.48294 2.48581 2.48925 2.49337 2.50257 2.50704 2.50930 2.51525 2.51983 2.52501 2.52736 2.53292 2.53972 2.54919 2.55566 2.55678 2.55912 2.56407 2.56790 2.57760 2.58072 2.58577 2.59026 2.59770 2.60229 2.60877 2.61577 2.62877 2.63737 2.64355 2.65058 2.65858 2.66527 2.67221 2.67719 2.68233 2.68382 2.69093 2.69484 2.69721 2.70304 2.70834 2.71257 2.71483 2.72249 2.72431 2.72793 2.73042 2.73802 2.73870 2.74690 2.75256 2.75469 2.76232 2.76624 2.77040 2.77425 2.77476 2.77671 2.77883 2.78222 2.78697 2.78985 2.79332 2.79601 2.79886 2.79945 2.80413 2.80665 2.80884 2.81125 2.81337 2.82303 2.82602 2.82834 2.83189 2.83451 2.83735 2.84047 2.84561 2.84994 2.85358 2.85550 2.85928 2.86467 2.86684 2.87076 2.87553 2.87868 2.88334 2.88342 2.88810 2.88929 2.89126 2.89292 2.89669 2.89967 2.90548 2.90921 2.91284 2.91377 2.91955 2.92417 2.92720 2.93251 2.93458 2.93900 2.94171 2.94464 2.94799 2.95070 2.95520 2.95930 2.96072 2.96624 2.96980 2.97280 2.97537 2.97768 2.98124 2.98291 2.98587 2.99038 2.99153 2.99559 2.99972 3.00222 3.00559 3.00764 3.01363 3.01585 3.01835 3.02045 3.02740 3.02978 3.03476 3.03519 3.03680 3.04327 3.04856 3.05058 3.05153 3.05479 3.05497 3.05959 3.06310 3.06644 3.07209 3.07527 3.08188 3.08322 3.08446 3.08953 3.09375 3.09650 3.09812 3.10367 3.10491 3.11162 3.11425 3.11733 3.12072 3.12465 3.12707 3.13043 3.13189 3.13337 3.14098 3.14617 3.14754 3.15175 3.15325 3.15706 3.16262 3.16305 3.16928 3.17110 3.17575 3.17626 3.17913 3.18482 3.18665 3.18975 3.19144 3.19551 3.19710 3.20113 3.20332 3.20642 3.21130 3.21262 3.21445 3.21586 3.22291 3.22574 3.22695 3.23234 3.23384 3.24211 3.24380 3.24838 3.25092 3.25292 3.25742 3.26030 3.26261 3.26660 3.26926 3.27047 3.27428 3.27740 3.27818 3.28165 3.28640 3.28838 3.29242 3.29314 3.29630 3.29974 3.30247 3.30468 3.30716 3.31162 3.31317 3.31598 3.31779 3.32079 3.32383 3.32589 3.33066 3.33506 3.33876 3.34236 3.34663 3.35298 3.35792 3.35908 3.36375 3.36644 3.37218 3.37388 3.38087 3.38231 3.38659 3.39210 3.39628 3.40199 3.40675 3.40852 3.41157 3.41764 3.41880 3.42204 3.42919 3.43011 3.43400 3.43567 3.43762 3.44206 3.44409 3.44862 3.44963 3.45289 3.45726 3.45986 3.46557 3.46749 3.46973 3.47407 3.47434 3.47645 3.48283 3.48704 3.49302 3.49432 3.49756 3.50339 3.50725 3.50978 3.51478 3.52239 3.52580 3.52738 3.53010 3.53741 3.54214 3.54494 3.54681 3.55325 3.55733 3.56050 3.56168 3.56673 3.56974 3.57364 3.57517 3.57803 3.58141 3.58532 3.58968 3.59166 3.59258 3.59851 3.60153 3.60454 3.60697 3.61097 3.61310 3.61733 3.61802 3.62160 3.62567 3.62916 3.63011 3.63445 3.63700 3.64142 3.64335 3.64920 3.65393 3.65943 3.66425 3.66826 3.66969 3.67302 3.67665 3.68092 3.68344 3.68550 3.68770 3.69735 3.70109 3.70489 3.71137 3.71208 3.71556 3.71859 3.72436 3.72956 3.73153 3.73800 3.74046 3.74605 3.74838 3.75170 3.75604 3.76182 3.76513 3.76808 3.77913 3.78288 3.78860 3.79163 3.79698 3.80253 3.80502 3.80569 3.81169 3.81407 3.81651 3.82266 3.82668 3.83041 3.83202 3.83943 3.84447 3.84589 3.85100 3.85595 3.86380 3.86904 3.87562 3.88044 3.88487 3.89063 3.89410 3.89675 3.89999 3.90252 3.90777 3.90869 3.91414 3.91776 3.92065 3.92253 3.92622 3.92922 3.93454 3.93745 3.94135 3.94672 3.94862 3.95184 3.95585 3.95970 3.96518 3.96650 3.97139 3.97524 3.97910 3.98491 3.98666 3.98926 3.99236 3.99328 3.99746 3.99891 4.00392 4.00693 4.00864 4.01046 4.01228 4.01514 4.02026 4.02500 4.02763 4.02769 4.03121 4.03369 4.03595 4.04090 4.04663 4.05105 4.05390 4.06175 4.06389 4.06560 4.06852 4.07283 4.07386 4.07994 4.08036 4.08588 4.08817 4.09253 4.09669 4.10120 4.10475 4.10950 4.11791 4.11841 4.12292 4.12955 4.13322 4.13564 4.13665 4.14373 4.14484 4.15079 4.15573 4.15964 4.16096 4.16673 4.16944 4.17141 4.17685 4.18070 4.18503 4.18588 4.19528 4.19773 4.19807 4.20675 4.21022 4.21686 4.22269 4.22526 4.23042 4.23571 4.23858 4.24214 4.24630 4.24915 4.25116 4.25683 4.26024 4.26324 4.26557 4.27003 4.27265 4.28189 4.28336 4.28610 4.29168 4.29254 4.29519 4.30070 4.30352 4.30489 4.31151 4.31877 4.32270 4.32670 4.33044 4.33370 4.33983 4.34372 4.35026 4.35291 4.35678 4.36077 4.36562 4.36919 4.38008 4.38178 4.38438 4.39260 4.39361 4.39968 4.40205 4.40597 4.41028 4.42183 4.42305 4.42753 4.42774 4.43518 4.43958 4.44814 4.45196 4.45723 4.46160 4.46520 4.46917 4.47376 4.47652 4.47828 4.48353 4.49030 4.49040 4.49449 4.50148 4.50535 4.50699 4.51330 4.51906 4.52487 4.52604 4.52995 4.53360 4.53737 4.53888 4.54708 4.54774 4.54964 4.56374 4.56898 4.57211 4.57801 4.58116 4.58848 4.59501 4.59578 4.60188 4.61814 4.61988 4.62683 4.63721 4.64718 4.65074 4.65577 4.66010 4.66904 4.67096 4.67819 4.69039 4.69214 4.69817 4.70169 4.71014 4.71373 4.71853 4.72656 4.73409 4.73866 4.74102 4.74704 4.75425 4.75713 4.76291 4.76860 4.77275 4.78133 4.79850 4.80219 4.80669 4.81130 4.81808 4.81980 4.82097 4.82737 4.83117 4.83669 4.83906 4.84572 4.84897 4.85463 4.86096 4.86649 4.87500 4.88283 4.88971 4.89679 4.89948 4.90261 4.90447 4.91039 4.91921 4.92674 4.93070 4.93278 4.93866 4.94612 4.95657 4.95718 4.96226 4.96878 4.97157 4.97561 4.98343 4.98925 4.99056 4.99377 5.00116 5.00381 5.01359 5.02385 5.03170 5.03577 5.04005 5.05514 5.05751 5.06481 5.06935 5.07339 5.07862 5.08273 5.08722 5.09905 5.10235 5.11027 5.12439 5.12503 5.13015 5.13357 5.14139 5.14633 5.15534 5.16452 5.16842 5.17358 5.17876 5.18456 5.19151 5.19593 5.19632 5.20631 5.21103 5.21419 5.21807 5.23401 5.23988 5.24378 5.24451 5.25692 5.25993 5.26772 5.27662 5.28150 5.28921 5.29940 5.30348 5.30770 5.31472 5.33024 5.33280 5.33889 5.34104 5.34251 5.35058 5.35312 5.35558 5.35933 5.36788 5.37444 5.37626 5.37963 5.38135 5.38331 5.38736 5.39275 5.39703 5.39975 5.40546 5.41606 5.42025 5.42302 5.42715 5.43490 5.44020 5.45072 5.45610 5.45886 5.46513 5.46530 5.47360 5.47789 5.48683 5.49045 5.49529 5.50656 5.51101 5.51941 5.53150 5.53837 5.54533 5.55584 5.56050 5.56541 5.57636 5.58329 5.58926 5.59607 5.61239 5.61805 5.62313 5.62941 5.63929 5.64442 5.65657 5.66198 5.67505 5.68005 5.68964 5.69074 5.70937 5.71993 5.73175 5.75699 5.76757 5.77219 5.77581 5.78822 5.79331 5.79889 5.80362 5.81483 5.81775 5.82351 5.83014 5.84216 5.84630 5.85376 5.86798 5.87753 5.89875 5.90672 5.92866 5.93596 5.94232 5.95134 5.96728 5.98186 5.99444 5.99696 6.01317 6.02872 6.04091 6.09321 6.13456 6.13683 6.15739 6.17783 6.18109 6.20568 6.23438 6.24213 6.26107 6.27021 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23.13747 23.16664 23.21398 23.23030 23.24332 23.25883 23.28036 23.28864 23.32126 23.34085 23.36857 23.37923 23.39579 23.44871 23.51817 23.57383 23.60016 23.63793 23.70011 23.73828 23.77111 23.78343 23.83729 23.86183 23.92175 24.20581 33.12702 33.23432 44.64447 44.72932 44.80567 57.40323 57.46465 57.46946 57.49382 57.58301 57.64154</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C C C H C H C H O C H H H C H H H C C H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.558550 0.234712 -0.125824 -0.113152 -0.209040 0.134524 -0.465243 0.254425 0.231196 0.276690 0.294273 -0.145236 -0.382742 -0.133718 0.238726 0.305836 -0.194165 0.138575 0.235653 0.842462 -0.265644 -0.264822 -0.262290 0.852522 -0.265597 -0.265462 -0.263879 -0.340223 0.200329 0.547643 0.428112 -0.601581 -0.394630 0.147560 0.138437 0.134518 -0.379059 0.139374 0.151112 0.136997 -0.572523 0.263526 0.284780 -0.168281 0.273358 0.138844 -0.557809 0.191306 0.235142 0.188081 -0.599945 -0.478195 0.162037 0.179109 0.168817 -0.659948 0.179709 0.201926 0.184208 0.001288 -0.448086 0.202821 0.204087 0.200014 -0.434527 -0.425643 -0.185608 0.224542 -0.189496 0.235960 -0.248832 0.234851 0.232762 0.231808</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8104 -3.7234 2.9164</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5016</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-213.8983 -223.1591 -236.8432</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5268 2.8389 -6.5200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.7352 1.4744 -12.2096 0.5268 2.8389 -6.5200</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.8423 -129.0446 36.2484 51.6149 -27.0484 -6.0473 8.8800 -6.5080 34.5147 -21.3368</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18392.2759 -8813.4801 -3277.7770 365.4352 -98.5267 -70.3489 -119.6063 -14.8695 -54.8924 -4584.1731 -3610.2574 -2057.7391 125.6117 -16.4941 -19.5810</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        inline="InChI=1/C12H6F6N2.C11H11.C5H7O2.C4H6O.Co/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-3-7-10(2)11-8-5-4-6-9-11;1-4(6)3-5(2)7;1-2-3-4-5;/h1-6H;4-9H,2H2,1H3;3H,1-2H3;2-4H,1H3;/q-2;;-2;-1;+5/rC32H30CoF6N2O3/c1-6-7-17-42-33(43-24(4)19-25(5)44-33,23(3)18-22(2)26-11-9-8-10-12-26)40-15-13-27(31(34,35)36)20-29(40)30-21-28(32(37,38)39)14-16-41(30)33/h6-21H,2H2,1,3-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;56,61,43,71,67,69,44,65,66,60,64;33,37,28,30,31,41,32;52,45,47,49,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;2.3,3.3,4.3,5-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3C3C3HC3HC3HOCHHHCHHHC3C3HHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s1;s42s43;;s45;s45;s47;s47;s49;s1s49;s45;s52;s52;s52;s43;s56;s56;s56;s44;s60;s61;s61;s60;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;/rC:-.1342,-.9289,-.0648;2.5417,.0684,-.1049;3.9287,.1412,-.2003;4.6534,-1.0462,-.2092;3.9852,-2.2627,-.1417;2.5973,-2.2435,-.0572;1.9065,-1.1084,-.0234;4.4393,1.0999,-.278;4.5163,-3.2143,-.1627;2.0286,-3.1727,-.0337;1.6563,1.2554,-.0916;2.1426,2.5577,-.0507;.3314,.9994,-.0952;1.2369,3.613,-.0005;3.2149,2.7503,-.0473;-.5287,2.0138,-.0222;-.1227,3.3427,.0221;-1.5884,1.7712,.0087;-.8712,4.1325,.0765;6.1646,-1.0018,-.2586;6.6048,.0527,-.9472;6.673,-2.0959,-.8248;6.6774,-.9143,.973;1.7586,5.0317,.0689;2.6742,5.2567,-.8762;.7876,5.9292,-.0866;2.3413,5.2663,1.2483;-.0572,-3.0233,2.3562;.0183,-3.7387,3.1739;-.0176,-1.6526,2.67;-.2749,-3.5191,1.0655;-.3562,-2.8062,.0115;.1063,-1.2158,4.0999;.3114,-2.0544,4.776;.9044,-.4638,4.1845;-.8352,-.7314,4.4038;-.4487,-4.9919,.8426;.1934,-5.3185,.0115;-.2237,-5.5785,1.7414;-1.4922,-5.1811,.5438;-.1146,-.7134,1.8255;-1.9241,.3256,-1.9798;-2.066,-.6835,-.1447;-2.6316,-.0288,-1.2283;-2.6372,-2.0005,-1.7948;-2.1923,-2.5673,-.9713;-1.7942,-1.9504,-2.9731;-2.255,-2.1389,-3.9459;-.5019,-1.5068,-2.9435;.0517,-1.487,-3.8985;.1516,-1.0056,-1.9536;-4.0897,-2.3307,-1.9696;-4.5549,-1.751,-2.7783;-4.1421,-3.3997,-2.234;-4.6644,-2.1915,-1.0445;-2.8554,-1.1548,1.0296;-2.4838,-2.1167,1.4079;-2.7157,-.4211,1.8393;-3.9312,-1.2421,.8338;-3.966,.5982,-1.4073;-4.2778,1.0384,-2.6376;-3.5775,.9278,-3.4711;-5.2358,1.5239,-2.8424;-4.9284,.7805,-.2822;-4.5707,1.5316,.8459;-6.2182,.2395,-.3517;-5.4773,1.7268,1.8852;-3.571,1.9684,.9108;-7.1255,.431,.6911;-6.5068,-.3483,-1.2264;-6.7567,1.1719,1.8135;-5.1839,2.3172,2.7564;-8.1256,-.0042,.6253;-7.4658,1.3203,2.6313;/R:/0/N:52,61,56,33,37,45,47,71,67,69,65,66,5,17,6,16,49,44,28,3,12,60,43,30,31,64,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,51,41,32/E:(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)(27,28)(29,30)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_alk_iso_ins_ald_ts1.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 12 12 1 12 1 12 1 16 12 1 1 1 12 1 1 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 0 0 1 0 1 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_alk_iso_ins_ald_ts1.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2078</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6587.0486605718</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX=  0.270000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C32H30CoF6N2O3(1+)</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">0.0943669 0.0537286 0.0414538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1964  1955  1961  1963  1964 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3553.80544859193</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.86585416401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060405572081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.84068566346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025168500543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.86824029690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027554633431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87007090425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001830607358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87020418905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133284796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87022968021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025491163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023579845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006118241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023621098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023636042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023637683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023637904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023637997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023638037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023638089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023638061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.87023638060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-3553.87023638</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.541712429735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.152042831872e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.837800970343e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  7527202816 LenX=  7518513986 LenY=  7514193824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT44478.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-06-26T23:52:52.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="170">-277.85297 -33.13052 -28.68951 -28.68808 -28.68367 -24.82404 -24.82224 -24.82220 -24.82206 -24.82181 -24.82053 -19.22848 -19.22634 -19.20156 -14.46040 -14.44612 -10.51067 -10.50928 -10.33384 -10.33380 -10.32934 -10.32538 -10.31242 -10.30789 -10.30578 -10.30309 -10.29994 -10.29309 -10.29176 -10.28692 -10.28466 -10.28220 -10.28003 -10.27384 -10.26547 -10.25755 -10.24497 -10.24465 -10.24438 -10.24406 -10.24334 -10.24230 -10.23796 -10.23693 -10.23627 -10.23610 -10.22367 -10.21343 -3.83338 -2.48946 -2.48639 -2.48302 -1.37161 -1.37042 -1.28538 -1.28406 -1.28280 -1.28179 -1.08493 -1.07044 -1.04106 -1.02374 -0.99848 -0.88213 -0.87802 -0.87128 -0.85622 -0.84510 -0.81235 -0.80386 -0.79144 -0.78811 -0.76424 -0.76262 -0.75929 -0.75623 -0.74982 -0.73104 -0.71786 -0.71047 -0.70762 -0.69449 -0.67636 -0.66722 -0.63811 -0.63531 -0.63489 -0.63392 -0.63065 -0.62988 -0.62671 -0.61731 -0.60273 -0.59018 -0.58427 -0.57373 -0.56151 -0.55665 -0.54905 -0.53813 -0.52898 -0.52626 -0.52297 -0.51935 -0.51163 -0.50897 -0.50710 -0.50489 -0.50420 -0.50289 -0.50012 -0.49511 -0.49134 -0.48196 -0.48129 -0.47830 -0.47517 -0.47280 -0.47013 -0.46635 -0.46501 -0.46333 -0.46015 -0.45390 -0.45104 -0.45004 -0.44858 -0.44754 -0.44586 -0.44447 -0.43573 -0.43057 -0.42939 -0.42718 -0.42441 -0.42065 -0.41917 -0.41323 -0.41087 -0.40878 -0.40662 -0.40129 -0.39751 -0.39675 -0.39165 -0.38637 -0.38458 -0.38233 -0.37421 -0.36547 -0.36289 -0.35857 -0.35403 -0.35245 -0.34768 -0.34109 -0.33726 -0.33466 -0.32039 -0.31357 -0.30743 -0.30478 -0.29822 -0.28621 -0.28345 -0.28141 -0.27169 -0.25840 -0.25111 -0.21689</array>
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3.01690 3.02105 3.02377 3.02631 3.03105 3.03677 3.03821 3.04297 3.04505 3.04735 3.05133 3.05378 3.05619 3.05961 3.06217 3.06743 3.07007 3.07366 3.07773 3.07974 3.08381 3.08761 3.09073 3.09424 3.09624 3.10155 3.10570 3.10713 3.10941 3.11162 3.11510 3.11657 3.12188 3.12330 3.12989 3.13277 3.13457 3.13554 3.13798 3.14179 3.14700 3.15062 3.15381 3.15606 3.15819 3.16292 3.16456 3.16754 3.17058 3.17288 3.17463 3.18016 3.18115 3.18380 3.18913 3.19007 3.19292 3.19675 3.20108 3.20155 3.20577 3.20933 3.21036 3.21434 3.21603 3.21972 3.22272 3.22378 3.22899 3.23026 3.23422 3.23824 3.24013 3.24185 3.24613 3.24742 3.24996 3.25684 3.25968 3.26183 3.26542 3.26655 3.27265 3.27513 3.27930 3.28332 3.28667 3.28827 3.29324 3.29574 3.29817 3.30110 3.30495 3.30748 3.31224 3.31356 3.31869 3.32114 3.32375 3.33036 3.33067 3.33572 3.33954 3.34330 3.34550 3.34628 3.35029 3.35379 3.35573 3.36057 3.36212 3.36602 3.36922 3.37353 3.37605 3.37759 3.38090 3.38387 3.38771 3.39103 3.39333 3.39973 3.40267 3.40718 3.41088 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3.86472 3.86785 3.87201 3.87354 3.87599 3.87769 3.88165 3.88257 3.88587 3.88924 3.89176 3.90264 3.90781 3.91148 3.91263 3.91681 3.91812 3.92806 3.92926 3.93385 3.93709 3.94027 3.94320 3.95132 3.95708 3.95847 3.96273 3.96613 3.97000 3.97141 3.97210 3.97720 3.97878 3.98197 3.98750 3.98869 3.99216 3.99563 3.99603 3.99832 4.00578 4.01032 4.01152 4.01637 4.01687 4.01918 4.02317 4.02609 4.02974 4.03468 4.03890 4.04314 4.04492 4.04669 4.04817 4.05570 4.05925 4.06042 4.06857 4.07074 4.07344 4.07461 4.07838 4.08233 4.08450 4.08662 4.08881 4.09330 4.09595 4.10077 4.10532 4.10803 4.11265 4.11894 4.12017 4.12376 4.13034 4.13459 4.13688 4.14021 4.14383 4.14713 4.15050 4.15689 4.16030 4.16204 4.16352 4.16867 4.16889 4.17464 4.17715 4.18020 4.18441 4.19084 4.19561 4.19959 4.20473 4.20943 4.21221 4.21928 4.22082 4.22826 4.23144 4.23368 4.24258 4.24734 4.25157 4.25665 4.26038 4.26273 4.26858 4.27122 4.27687 4.27934 4.28248 4.28779 4.29218 4.29750 4.29876 4.30348 4.30967 4.31295 4.31404 4.31775 4.32094 4.33041 4.33403 4.33868 4.34120 4.34553 4.35274 4.35586 4.35925 4.36357 4.36673 4.37149 4.37399 4.37689 4.37867 4.38466 4.38927 4.39635 4.39853 4.39974 4.40565 4.41005 4.41787 4.42437 4.43767 4.44160 4.45284 4.45589 4.45968 4.46884 4.47929 4.48770 4.48972 4.49360 4.49595 4.49790 4.50301 4.50999 4.51810 4.52593 4.52935 4.54072 4.54433 4.54736 4.55151 4.55575 4.56172 4.56375 4.57067 4.57807 4.58055 4.58672 4.59167 4.59495 4.60751 4.61113 4.62044 4.62190 4.62529 4.63247 4.63628 4.64146 4.64613 4.65150 4.65796 4.66240 4.66407 4.66954 4.67451 4.68554 4.68619 4.69342 4.70080 4.70283 4.70807 4.71072 4.71820 4.71880 4.72275 4.73136 4.73232 4.74015 4.74461 4.75468 4.76157 4.76352 4.76856 4.76988 4.77637 4.77819 4.78721 4.79349 4.79769 4.80359 4.81337 4.81759 4.82852 4.84573 4.84842 4.85554 4.85811 4.86249 4.87291 4.87529 4.88240 4.89003 4.89693 4.89930 4.90336 4.91102 4.91872 4.92350 4.92675 4.93748 4.94663 4.95267 4.95504 4.96292 4.97128 4.97499 4.98062 4.98262 4.98489 4.99126 4.99417 4.99835 4.99992 5.00988 5.02088 5.03139 5.03881 5.04111 5.04449 5.04532 5.04908 5.05909 5.07208 5.07308 5.07439 5.08879 5.09213 5.09882 5.10332 5.11445 5.12182 5.12772 5.13053 5.13361 5.14034 5.14435 5.14591 5.15346 5.15627 5.15935 5.16075 5.16863 5.17352 5.17730 5.17996 5.18585 5.18900 5.19385 5.19815 5.20322 5.20521 5.21148 5.22033 5.23047 5.23254 5.23781 5.24054 5.24910 5.25227 5.26197 5.26557 5.27045 5.27424 5.28862 5.29166 5.30701 5.30920 5.31989 5.32088 5.32381 5.33438 5.34131 5.34520 5.35113 5.36305 5.36627 5.36797 5.38429 5.38845 5.40462 5.41467 5.41856 5.42479 5.43480 5.44558 5.45263 5.46171 5.46445 5.47416 5.48682 5.49443 5.49841 5.51706 5.51879 5.53034 5.54190 5.55081 5.56302 5.56763 5.57820 5.58671 5.58966 5.59934 5.60561 5.61123 5.62069 5.62766 5.63169 5.63574 5.64116 5.64792 5.66352 5.66497 5.68519 5.69596 5.71253 5.72520 5.74611 5.75206 5.76830 5.77513 5.78404 5.79891 5.81285 5.82472 5.83966 5.89678 5.90154 5.92939 5.95101 5.96499 5.97112 6.00337 6.05000 6.07818 6.08550 6.09228 6.10293 6.11330 6.13031 6.20315 6.35314 6.38907 6.41068 6.47695 6.52173 6.53528 6.62664 6.64271 6.68991 6.69611 6.75367 6.75798 6.81305 6.81408 6.81748 6.85301 6.85536 6.85704 6.85905 6.86112 6.86224 6.87038 6.87096 6.87227 6.87346 6.87524 6.87942 6.88480 6.88799 6.88980 6.89043 6.89176 6.96442 6.98637 6.99297 6.99745 6.99996 7.01155 7.01440 7.01799 7.02897 7.03296 7.07707 7.08560 7.10047 7.10692 7.15510 7.15640 7.24402 7.28538 7.33177 7.36840 7.38029 7.38139 7.39192 7.39491 7.39693 7.44282 7.45191 7.47593 7.54066 7.55169 7.61396 7.62865 7.63561 7.64434 8.35366 8.35990 8.38170 8.38582 8.39253 8.40321 8.53344 8.54354 8.54599 8.55825 8.64696 8.65352 8.74910 8.75600 8.83236 8.83511 8.84625 8.85341 8.94570 8.95810 9.00321 9.01167 9.04564 9.04996 9.06119 9.06238 9.16445 9.17696 9.21596 9.22445 9.98339 9.98936 9.99012 9.99098 10.00967 10.01884 10.07423 10.08419 10.12518 10.59924 10.61242 10.63494 10.65604 10.90408 10.93046 10.97305 22.75758 22.77427 22.87240 22.87699 22.91456 22.98514 23.00888 23.04233 23.08803 23.10220 23.11403 23.12961 23.15001 23.16096 23.19198 23.21227 23.23964 23.25033 23.26789 23.31807 23.38813 23.44309 23.46880 23.50599 23.56970 23.60627 23.63688 23.64985 23.70228 23.73046 23.79005 24.06942 32.95394 33.06057 44.42498 44.50752 44.58444 57.12488 57.18607 57.19106 57.21511 57.30377 57.36168</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C C C H C H C H O C H H H C H H H C C H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.357201 0.095401 -0.082504 -0.187368 -0.159449 -0.008069 -0.225954 0.281380 0.252114 0.295334 0.143191 -0.074212 -0.107865 -0.200015 0.270792 0.150335 -0.175206 0.169205 0.254155 0.723006 -0.220740 -0.219779 -0.217366 0.731827 -0.218658 -0.220966 -0.216953 -0.156592 0.202567 0.251963 0.095151 -0.415470 -0.415522 0.167616 0.165671 0.168575 -0.387245 0.167520 0.169839 0.171179 -0.377406 0.351100 0.025314 -0.419211 -0.077982 0.268058 -0.374634 0.183307 0.091752 0.195151 -0.427686 -0.505780 0.198350 0.221957 0.206386 -0.681234 0.259030 0.241730 0.230414 0.025786 -0.372355 0.205890 0.199407 0.061734 -0.344335 -0.378092 -0.213344 0.290116 -0.219006 0.260457 -0.244753 0.248186 0.249382 0.248225</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1225 -3.6574 3.0400</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6893</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-214.6043 -224.4548 -238.2822</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1283 2.8250 -6.9598</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1761 1.3256 -12.5017 0.1283 2.8250 -6.9598</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.6114 -135.4581 38.5532 53.2729 -27.5674 -6.5849 5.9728 -4.9914 36.1892 -21.6848</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18486.2085 -8877.6416 -3297.1386 383.2205 -109.3692 -81.5815 -125.8606 -15.7820 -59.8749 -4626.7535 -3630.2816 -2080.4622 131.8148 -20.2250 -29.8800</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1647">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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               <property dictRef="cc:occupiedorbs">
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                        id="a60"
                        x3="-3.966039"
                        y3="0.598226"
                        z3="-1.40729">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="-4.27785"
                        y3="1.038445"
                        z3="-2.637639">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a62"
                        x3="-3.577549"
                        y3="0.927762"
                        z3="-3.471144">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a63"
                        x3="-5.23584"
                        y3="1.523861"
                        z3="-2.842381">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a64"
                        x3="-4.928417"
                        y3="0.7805"
                        z3="-0.282211">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a65"
                        x3="-4.570657"
                        y3="1.53162"
                        z3="0.845918">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a66"
                        x3="-6.218236"
                        y3="0.23949"
                        z3="-0.351746">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a67"
                        x3="-5.477251"
                        y3="1.726756"
                        z3="1.885189">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a68"
                        x3="-3.571042"
                        y3="1.968374"
                        z3="0.91084">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a69"
                        x3="-7.125517"
                        y3="0.431006"
                        z3="0.691085">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a70"
                        x3="-6.506778"
                        y3="-0.348278"
                        z3="-1.226429">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="-6.756725"
                        y3="1.171875"
                        z3="1.813462">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="-5.183905"
                        y3="2.317182"
                        z3="2.75644">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="-8.125614"
                        y3="-0.004185"
                        z3="0.625335">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a74"
                        x3="-7.465849"
                        y3="1.32029"
                        z3="2.631265">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a73" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H6F6N2.C11H11.C5H7O2.C4H6O.Co/c13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-3-7-10(2)11-8-5-4-6-9-11;1-4(6)3-5(2)7;1-2-3-4-5;/h1-6H;4-9H,2H2,1H3;3H,1-2H3;2-4H,1H3;/q-2;;-2;-1;+5/rC32H30CoF6N2O3/c1-6-7-17-42-33(43-24(4)19-25(5)44-33,23(3)18-22(2)26-11-9-8-10-12-26)40-15-13-27(31(34,35)36)20-29(40)30-21-28(32(37,38)39)14-16-41(30)33/h6-21H,2H2,1,3-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;56,61,43,71,67,69,44,65,66,60,64;33,37,28,30,31,41,32;52,45,47,49,51;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(5,6)(8,9);(1,2)(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;3.3,4.3,5.3,6-1,7-1;2.3,3.3,4.3,5-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOHC3C3C3HC3HC3HOCHHHCHHHC3C3HHC3C3C3C3HC3HC3HHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s1;s42s43;;s45;s45;s47;s47;s49;s1s49;s45;s52;s52;s52;s43;s56;s56;s56;s44;s60;s61;s61;s60;s64;s64;s65;s65;s66;s66;s67s69;s67;s69;s71;/rC:-.1342,-.9289,-.0648;2.5417,.0684,-.1049;3.9287,.1412,-.2003;4.6534,-1.0462,-.2092;3.9852,-2.2627,-.1417;2.5973,-2.2435,-.0572;1.9065,-1.1084,-.0234;4.4393,1.0999,-.278;4.5163,-3.2143,-.1627;2.0286,-3.1727,-.0337;1.6563,1.2554,-.0916;2.1426,2.5577,-.0507;.3314,.9994,-.0952;1.2369,3.613,-.0005;3.2149,2.7503,-.0473;-.5287,2.0138,-.0222;-.1227,3.3427,.0221;-1.5884,1.7712,.0087;-.8712,4.1325,.0765;6.1646,-1.0018,-.2586;6.6048,.0527,-.9472;6.673,-2.0959,-.8248;6.6774,-.9143,.973;1.7586,5.0317,.0689;2.6742,5.2567,-.8762;.7876,5.9292,-.0866;2.3413,5.2663,1.2483;-.0572,-3.0233,2.3562;.0183,-3.7387,3.1739;-.0176,-1.6526,2.67;-.2749,-3.5191,1.0655;-.3562,-2.8062,.0115;.1063,-1.2158,4.0999;.3114,-2.0544,4.776;.9044,-.4638,4.1845;-.8352,-.7314,4.4038;-.4487,-4.9919,.8426;.1934,-5.3185,.0115;-.2237,-5.5785,1.7414;-1.4922,-5.1811,.5438;-.1146,-.7134,1.8255;-1.9241,.3256,-1.9798;-2.066,-.6835,-.1447;-2.6316,-.0288,-1.2283;-2.6372,-2.0005,-1.7948;-2.1923,-2.5673,-.9713;-1.7942,-1.9504,-2.9731;-2.255,-2.1389,-3.9459;-.5019,-1.5068,-2.9435;.0517,-1.487,-3.8985;.1516,-1.0056,-1.9536;-4.0897,-2.3307,-1.9696;-4.5549,-1.751,-2.7783;-4.1421,-3.3997,-2.234;-4.6644,-2.1915,-1.0445;-2.8554,-1.1548,1.0296;-2.4838,-2.1167,1.4079;-2.7157,-.4211,1.8393;-3.9312,-1.2421,.8338;-3.966,.5982,-1.4073;-4.2778,1.0384,-2.6376;-3.5775,.9278,-3.4711;-5.2358,1.5239,-2.8424;-4.9284,.7805,-.2822;-4.5707,1.5316,.8459;-6.2182,.2395,-.3517;-5.4773,1.7268,1.8852;-3.571,1.9684,.9108;-7.1255,.431,.6911;-6.5068,-.3483,-1.2264;-6.7567,1.1719,1.8135;-5.1839,2.3172,2.7564;-8.1256,-.0042,.6253;-7.4658,1.3203,2.6313;/R:/0/N:52,61,56,33,37,45,47,71,67,69,65,66,5,17,6,16,49,44,28,3,12,60,43,30,31,64,4,14,2,11,20,24,1,21,22,23,25,26,27,7,13,51,41,32/E:(4,5)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)(27,28)(29,30)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_alk_iso_ins_ald_ts1.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 1 12 12 12 1 12 1 12 1 16 12 1 1 1 12 1 1 1 12 12 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 1 0 0 0 1 0 1 0 1 0 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_alk_iso_ins_ald_ts1.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2078</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6587.0486605718</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX=  0.250000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.750000  0.750000  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=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1077056440</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C32H30CoF6N2O3(1+)</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">0.0943669 0.0537286 0.0414538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1964  1955  1961  1963  1964 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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">-3552.66364546144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.69659930175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032953840308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.69183441047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004764891277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70021599936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008381588882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70048343501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267435656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70065640034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172965325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066601067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009610337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066681321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000802538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066703122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066705394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066705802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066705943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066705946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066706001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066705970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.70066705996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</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">-3552.70066706</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.540493985249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.151811441548e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.837982786558e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  7527202816 LenX=  7518513986 LenY=  7514193824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT38803.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-06-27T00:34:29.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="170">-277.88444 -33.01611 -28.62506 -28.62374 -28.62048 -24.82011 -24.81834 -24.81818 -24.81815 -24.81765 -24.81644 -19.22431 -19.22213 -19.19673 -14.45863 -14.44459 -10.49057 -10.48927 -10.31613 -10.31592 -10.31543 -10.31164 -10.29685 -10.29273 -10.29269 -10.29025 -10.28429 -10.27810 -10.27566 -10.27410 -10.27210 -10.26899 -10.26694 -10.25955 -10.25262 -10.24505 -10.23183 -10.23147 -10.23110 -10.23078 -10.23009 -10.22860 -10.22088 -10.22025 -10.21977 -10.21968 -10.21256 -10.20181 -3.81977 -2.48669 -2.48415 -2.47776 -1.37082 -1.36968 -1.27951 -1.27824 -1.27681 -1.27587 -1.08995 -1.07414 -1.04576 -1.03846 -1.01403 -0.89691 -0.89078 -0.88387 -0.86954 -0.85941 -0.82493 -0.81344 -0.80428 -0.79927 -0.77189 -0.77155 -0.77052 -0.76191 -0.76138 -0.74036 -0.72649 -0.72052 -0.71650 -0.69936 -0.68073 -0.67557 -0.64627 -0.63560 -0.63460 -0.63368 -0.63306 -0.63205 -0.62957 -0.62567 -0.60907 -0.59657 -0.58882 -0.57832 -0.56677 -0.56061 -0.55373 -0.54090 -0.53210 -0.52828 -0.52546 -0.52283 -0.51571 -0.50770 -0.50639 -0.50587 -0.50385 -0.50329 -0.50222 -0.49785 -0.49410 -0.48403 -0.48331 -0.48040 -0.47623 -0.47182 -0.47111 -0.46609 -0.46546 -0.46156 -0.45941 -0.45503 -0.45339 -0.45101 -0.44672 -0.44599 -0.44507 -0.44461 -0.43563 -0.43243 -0.42914 -0.42675 -0.42451 -0.42124 -0.42037 -0.41414 -0.41129 -0.40990 -0.40694 -0.40030 -0.39697 -0.39625 -0.39108 -0.38579 -0.38469 -0.38132 -0.37366 -0.36488 -0.36173 -0.35839 -0.35457 -0.35182 -0.34816 -0.33998 -0.33625 -0.33526 -0.32015 -0.31546 -0.30874 -0.30451 -0.29976 -0.28601 -0.28351 -0.28037 -0.27217 -0.25825 -0.24837 -0.21361</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1647">-0.09689 -0.06692 -0.06127 -0.05889 -0.05259 -0.05046 -0.04318 -0.03972 -0.01479 -0.01227 -0.00653 0.03378 0.04989 0.05346 0.05728 0.06339 0.06602 0.06999 0.07353 0.07836 0.08216 0.08256 0.08767 0.08976 0.09333 0.09729 0.10185 0.10401 0.10652 0.10902 0.11446 0.11664 0.11896 0.12178 0.12331 0.12750 0.12815 0.13203 0.13212 0.13320 0.13640 0.14020 0.14301 0.14773 0.14826 0.15194 0.15299 0.15592 0.15729 0.15840 0.16151 0.16450 0.16593 0.17057 0.17246 0.17597 0.17973 0.18312 0.18391 0.18662 0.19180 0.19630 0.19812 0.20277 0.20651 0.20712 0.21090 0.21448 0.21559 0.21855 0.22011 0.22442 0.22572 0.22910 0.22995 0.23324 0.23377 0.23792 0.24118 0.24185 0.24435 0.24568 0.24694 0.24806 0.25042 0.25181 0.25313 0.25783 0.26127 0.26351 0.26560 0.26933 0.27107 0.27297 0.27511 0.27769 0.27954 0.28265 0.28514 0.28657 0.28943 0.29275 0.29372 0.29638 0.29788 0.30288 0.30491 0.30789 0.31053 0.31483 0.31657 0.31936 0.32052 0.32513 0.32840 0.33367 0.33514 0.33718 0.33883 0.34427 0.34603 0.34894 0.35164 0.35391 0.35829 0.35965 0.36386 0.36554 0.36800 0.37013 0.37374 0.37736 0.38004 0.38076 0.38557 0.38626 0.38713 0.38872 0.39163 0.39760 0.40230 0.40286 0.40490 0.40808 0.40982 0.41210 0.41292 0.41416 0.41529 0.42074 0.42198 0.42443 0.42603 0.42768 0.43001 0.43455 0.43614 0.43806 0.44101 0.44371 0.44838 0.45057 0.45260 0.45336 0.45849 0.45927 0.46051 0.46571 0.46646 0.46719 0.47007 0.47276 0.47609 0.47658 0.47872 0.48101 0.48515 0.48878 0.49101 0.49196 0.49617 0.49882 0.50150 0.50378 0.50923 0.50983 0.51108 0.51384 0.51520 0.51826 0.51957 0.52368 0.52782 0.52883 0.53128 0.53364 0.53699 0.53702 0.54128 0.54400 0.54707 0.54799 0.55244 0.55490 0.55951 0.56203 0.56475 0.56744 0.57018 0.57056 0.57346 0.57757 0.58118 0.58709 0.58785 0.59227 0.59676 0.59884 0.60314 0.60540 0.60843 0.61177 0.61386 0.61615 0.61950 0.62319 0.62683 0.62994 0.63136 0.63422 0.63927 0.64420 0.64566 0.64747 0.64931 0.65493 0.65753 0.66101 0.66232 0.66666 0.67023 0.67119 0.67275 0.67764 0.67860 0.68082 0.68477 0.68721 0.68989 0.69339 0.69661 0.69729 0.70204 0.70605 0.70912 0.71100 0.71364 0.71677 0.72085 0.72362 0.72778 0.73020 0.73176 0.73512 0.73755 0.73936 0.74289 0.74848 0.75106 0.75355 0.75930 0.76186 0.76313 0.76777 0.76887 0.77126 0.77944 0.78104 0.78447 0.78800 0.78965 0.79070 0.79624 0.79843 0.80147 0.80468 0.80629 0.81042 0.81261 0.81547 0.81917 0.82240 0.82689 0.82973 0.83266 0.83680 0.84065 0.84297 0.84444 0.84578 0.85291 0.85632 0.86072 0.86626 0.86764 0.87227 0.87455 0.87628 0.87792 0.88343 0.88862 0.89246 0.89674 0.89810 0.90014 0.90194 0.90246 0.91323 0.91464 0.91702 0.91959 0.92277 0.92502 0.92986 0.93088 0.93468 0.93695 0.93909 0.94554 0.94840 0.95106 0.95315 0.95437 0.95682 0.96177 0.96316 0.96519 0.97000 0.97664 0.97955 0.98212 0.98526 0.98686 0.98786 0.99362 0.99453 0.99784 1.00027 1.00169 1.00384 1.00673 1.00758 1.01276 1.01658 1.02009 1.02195 1.02301 1.02813 1.02967 1.03186 1.03365 1.03911 1.04497 1.04552 1.04759 1.05051 1.05644 1.05786 1.06221 1.06544 1.06858 1.07153 1.07468 1.07688 1.07991 1.08563 1.09273 1.09407 1.09819 1.10417 1.10622 1.11121 1.11398 1.11467 1.12023 1.12364 1.12724 1.12888 1.13147 1.13679 1.13723 1.14352 1.14659 1.15449 1.15496 1.16007 1.16578 1.16673 1.16909 1.17328 1.17656 1.18104 1.18576 1.19078 1.19272 1.19676 1.20355 1.20465 1.20650 1.20982 1.21218 1.21694 1.21858 1.22281 1.22455 1.22880 1.23206 1.23653 1.23700 1.24038 1.24256 1.24731 1.25548 1.25790 1.26147 1.26527 1.27035 1.27127 1.27554 1.27647 1.27925 1.28381 1.29095 1.29159 1.29606 1.29984 1.30123 1.30435 1.30697 1.31051 1.31136 1.31511 1.31815 1.32103 1.32374 1.32579 1.33028 1.33223 1.33897 1.34333 1.34651 1.35059 1.35073 1.35154 1.35256 1.35942 1.36048 1.36497 1.36786 1.36922 1.37067 1.37586 1.38389 1.38664 1.38902 1.39105 1.39220 1.39687 1.40022 1.40581 1.40877 1.40903 1.41119 1.41247 1.42227 1.42449 1.42851 1.42879 1.43330 1.43940 1.44491 1.44820 1.45084 1.45219 1.45573 1.45647 1.46148 1.46408 1.46522 1.46994 1.47169 1.47784 1.47977 1.48246 1.48558 1.49367 1.49432 1.49623 1.50044 1.50160 1.50588 1.51017 1.51136 1.51712 1.51797 1.52355 1.52578 1.52861 1.53388 1.53771 1.54092 1.54691 1.55017 1.55388 1.55431 1.55886 1.56166 1.56301 1.56632 1.57111 1.57391 1.58010 1.58091 1.58314 1.58975 1.59421 1.59883 1.60321 1.60513 1.60942 1.61472 1.61540 1.61948 1.62101 1.62749 1.62941 1.63299 1.63479 1.64329 1.64762 1.65007 1.65599 1.66038 1.66554 1.67154 1.67426 1.68017 1.68118 1.68962 1.69114 1.69388 1.69764 1.70174 1.70282 1.70697 1.70792 1.71444 1.71673 1.72099 1.72863 1.73193 1.73622 1.73964 1.74563 1.75181 1.75660 1.75998 1.76504 1.76632 1.76788 1.77532 1.78390 1.78735 1.79133 1.79536 1.79936 1.80437 1.80893 1.81377 1.81859 1.82077 1.82932 1.83093 1.83747 1.84192 1.84902 1.85741 1.86018 1.86257 1.86733 1.87131 1.87893 1.88389 1.88743 1.88838 1.89037 1.89579 1.89770 1.90155 1.90663 1.91453 1.92662 1.93247 1.93407 1.93842 1.94175 1.94887 1.94942 1.95757 1.96370 1.96637 1.96770 1.97303 1.97715 1.98346 1.98715 1.99171 1.99457 2.00337 2.00570 2.00873 2.01442 2.01963 2.02149 2.02820 2.03224 2.03473 2.03994 2.04834 2.05236 2.05955 2.06389 2.06981 2.07998 2.08538 2.08560 2.09260 2.09877 2.10194 2.10724 2.11002 2.11376 2.11861 2.12095 2.12506 2.13376 2.13732 2.14580 2.14650 2.15142 2.16052 2.16212 2.16594 2.17839 2.18220 2.18532 2.19482 2.20308 2.20413 2.20948 2.21368 2.21902 2.22376 2.22795 2.23721 2.23946 2.24805 2.25000 2.25442 2.26008 2.26813 2.26902 2.27448 2.28351 2.29002 2.30091 2.30397 2.31018 2.31567 2.31928 2.32632 2.33016 2.34006 2.34250 2.34490 2.35351 2.35428 2.35936 2.36260 2.36854 2.37010 2.37709 2.37744 2.38617 2.39078 2.39216 2.39655 2.40290 2.40820 2.41119 2.41670 2.42816 2.43614 2.44149 2.44692 2.45120 2.46018 2.46378 2.47114 2.47610 2.48171 2.48450 2.48761 2.49778 2.49846 2.50839 2.51176 2.51984 2.52433 2.53017 2.53447 2.53559 2.54772 2.54895 2.55381 2.55635 2.56166 2.56520 2.57493 2.58193 2.58627 2.58927 2.60049 2.60470 2.60961 2.61227 2.62631 2.62893 2.63418 2.63975 2.64387 2.64759 2.65368 2.65790 2.66619 2.66865 2.67720 2.67925 2.68170 2.68465 2.68830 2.69535 2.69822 2.70192 2.70778 2.71181 2.71660 2.72074 2.72595 2.72923 2.73342 2.73971 2.74391 2.75009 2.75180 2.75829 2.76194 2.76564 2.76841 2.77205 2.77483 2.77750 2.78077 2.78672 2.78829 2.79214 2.79567 2.80224 2.80555 2.80864 2.80975 2.81232 2.81923 2.82258 2.82420 2.82715 2.82942 2.83256 2.83757 2.83909 2.84054 2.84454 2.84776 2.85083 2.85192 2.85767 2.86415 2.86511 2.86893 2.87069 2.87344 2.87557 2.87759 2.88078 2.88641 2.88690 2.89055 2.89599 2.89991 2.90299 2.90648 2.91140 2.91670 2.92058 2.92298 2.92388 2.92866 2.92908 2.93686 2.93974 2.94364 2.94686 2.94957 2.95511 2.95551 2.95851 2.95948 2.96251 2.96542 2.96851 2.97092 2.97304 2.97700 2.98106 2.98609 2.98831 2.99167 2.99345 2.99870 3.00242 3.00540 3.00797 3.01112 3.01394 3.01640 3.02141 3.02437 3.03193 3.03295 3.03535 3.04005 3.04249 3.04375 3.04773 3.05073 3.05156 3.05624 3.05741 3.05825 3.06392 3.06656 3.07022 3.07394 3.07683 3.07876 3.08202 3.08385 3.08744 3.09114 3.09302 3.09643 3.10212 3.10417 3.10502 3.10791 3.11047 3.11392 3.11723 3.12121 3.12285 3.12557 3.13209 3.13680 3.14022 3.14274 3.14475 3.14882 3.15059 3.15148 3.15225 3.15759 3.16403 3.16707 3.16792 3.16961 3.17208 3.17807 3.17857 3.18203 3.18502 3.18836 3.19098 3.19390 3.19694 3.20029 3.20491 3.20594 3.21009 3.21204 3.21805 3.22040 3.22365 3.22600 3.23003 3.23099 3.23522 3.23785 3.24170 3.24368 3.25134 3.25220 3.25926 3.26006 3.26251 3.26767 3.26884 3.26983 3.27125 3.27192 3.27675 3.27960 3.28302 3.28414 3.28716 3.28993 3.29245 3.29568 3.29657 3.29981 3.30223 3.30737 3.31190 3.31486 3.31918 3.32086 3.32531 3.33066 3.33280 3.33706 3.33944 3.34247 3.34648 3.35044 3.35168 3.35473 3.35649 3.36165 3.36582 3.36739 3.37067 3.37436 3.38090 3.38227 3.38461 3.39023 3.39422 3.39831 3.40011 3.40215 3.40752 3.40834 3.41417 3.41652 3.42098 3.42244 3.42325 3.43017 3.43412 3.43791 3.44081 3.44202 3.44542 3.44676 3.45296 3.45572 3.45877 3.46489 3.46755 3.47220 3.47761 3.48002 3.48182 3.48808 3.49240 3.49616 3.49793 3.49988 3.50302 3.50475 3.50745 3.51229 3.51425 3.51748 3.52192 3.52572 3.52691 3.52843 3.53143 3.53184 3.53647 3.54004 3.54574 3.54992 3.55640 3.55821 3.56113 3.56173 3.56462 3.56639 3.56946 3.57388 3.57497 3.57950 3.58410 3.58632 3.58983 3.59442 3.59735 3.60103 3.60320 3.60762 3.61056 3.61484 3.61741 3.62352 3.62816 3.63129 3.63569 3.63891 3.64754 3.64934 3.65152 3.65693 3.66111 3.66201 3.66439 3.66987 3.67442 3.68084 3.68241 3.68635 3.69060 3.69124 3.69921 3.70083 3.70551 3.70790 3.71063 3.71525 3.72245 3.72516 3.72660 3.73241 3.73867 3.74279 3.74522 3.74962 3.75207 3.75601 3.75840 3.76104 3.76431 3.76624 3.77006 3.77583 3.78234 3.78356 3.78703 3.78900 3.79490 3.80041 3.80811 3.81391 3.81677 3.81782 3.82739 3.82905 3.83198 3.83422 3.83867 3.84740 3.84864 3.85276 3.85609 3.86024 3.86311 3.86612 3.86911 3.87391 3.87797 3.88189 3.88490 3.88627 3.88807 3.89280 3.89502 3.89757 3.90811 3.90931 3.91036 3.91393 3.91659 3.91889 3.92286 3.92587 3.92904 3.93527 3.93608 3.93798 3.94277 3.94598 3.94734 3.94949 3.95139 3.95578 3.96203 3.96361 3.96919 3.97308 3.97758 3.97894 3.98601 3.98955 3.99252 3.99374 3.99552 3.99797 4.00137 4.00736 4.00981 4.01630 4.01805 4.02231 4.02580 4.02660 4.03127 4.03575 4.03874 4.04272 4.04500 4.05117 4.05247 4.05524 4.05778 4.06225 4.06432 4.06805 4.07441 4.07953 4.08122 4.08458 4.08599 4.08832 4.09815 4.10009 4.10506 4.10582 4.10868 4.11045 4.11341 4.11797 4.12069 4.12395 4.12779 4.13131 4.13222 4.13982 4.14121 4.14210 4.14895 4.15124 4.15506 4.15784 4.16511 4.16552 4.16909 4.17392 4.17971 4.18407 4.18820 4.19377 4.19814 4.19918 4.20291 4.21190 4.21319 4.21396 4.21798 4.22285 4.22309 4.22845 4.23286 4.23297 4.24022 4.24252 4.24539 4.25202 4.25900 4.26211 4.26565 4.27310 4.27625 4.28104 4.28789 4.29023 4.29430 4.29647 4.30506 4.31261 4.31388 4.32030 4.32467 4.32716 4.32970 4.33235 4.33776 4.34545 4.34831 4.35312 4.35650 4.36509 4.36912 4.37449 4.37643 4.37993 4.38030 4.38385 4.38664 4.39662 4.40337 4.40895 4.41102 4.41278 4.41480 4.42276 4.42551 4.42947 4.43425 4.43873 4.44092 4.44565 4.44968 4.45296 4.45603 4.46661 4.46793 4.47203 4.47532 4.48131 4.48569 4.49248 4.50418 4.50724 4.51977 4.52574 4.52748 4.53733 4.55278 4.55424 4.55740 4.56340 4.56802 4.57362 4.57466 4.58883 4.59187 4.60036 4.60776 4.61033 4.61760 4.62184 4.62715 4.63251 4.64002 4.64814 4.65345 4.66491 4.67094 4.67132 4.67924 4.68640 4.69456 4.70249 4.70498 4.71091 4.71598 4.72260 4.72505 4.73025 4.73742 4.74072 4.74814 4.74892 4.75211 4.75703 4.76655 4.77115 4.77444 4.78220 4.78748 4.79396 4.79922 4.80477 4.80531 4.81356 4.81641 4.82065 4.83087 4.83557 4.84229 4.84826 4.85403 4.85978 4.86576 4.86855 4.87404 4.88179 4.88856 4.89231 4.89815 4.90624 4.91195 4.91566 4.91955 4.92790 4.94096 4.94226 4.94991 4.95864 4.96626 4.97156 4.97545 4.98867 4.99341 4.99409 5.00598 5.00999 5.01073 5.01536 5.02594 5.02957 5.03754 5.04078 5.04545 5.05562 5.06083 5.07065 5.07344 5.08643 5.09617 5.09731 5.10571 5.10773 5.11057 5.11708 5.11882 5.12801 5.13137 5.13796 5.15254 5.15723 5.16131 5.17494 5.18053 5.18648 5.19403 5.20217 5.20422 5.21549 5.21929 5.22474 5.23065 5.23552 5.23882 5.24314 5.24903 5.25611 5.26172 5.26742 5.27011 5.27432 5.27553 5.27970 5.29211 5.29585 5.29964 5.30472 5.30598 5.31225 5.31725 5.32398 5.32935 5.33467 5.34582 5.34655 5.35011 5.35475 5.36046 5.36435 5.36806 5.37530 5.37831 5.38617 5.39006 5.39347 5.39868 5.40387 5.41263 5.42963 5.43079 5.43830 5.44141 5.45326 5.46060 5.46505 5.46759 5.47450 5.48484 5.49355 5.49821 5.50928 5.51174 5.51890 5.52293 5.53620 5.53954 5.54516 5.56146 5.56620 5.57036 5.57973 5.58545 5.59394 5.60214 5.61227 5.62158 5.62750 5.64214 5.64732 5.65166 5.65996 5.67008 5.67441 5.67701 5.68455 5.69009 5.70031 5.70388 5.70604 5.71543 5.73718 5.74130 5.74459 5.75311 5.78405 5.79997 5.81216 5.81655 5.82455 5.83600 5.83996 5.85876 5.86423 5.87668 5.88036 5.90069 5.95319 5.98009 6.01601 6.01760 6.04499 6.06010 6.06279 6.07580 6.11448 6.12636 6.13766 6.14661 6.19907 6.21570 6.23476 6.27890 6.40821 6.45806 6.50072 6.52012 6.55940 6.58800 6.66184 6.67355 6.70084 6.71582 6.74198 6.76612 6.79531 6.79895 6.80330 6.83612 6.83867 6.84028 6.84243 6.84464 6.84573 6.85261 6.85429 6.85492 6.85761 6.85942 6.86409 6.87090 6.87288 6.87473 6.88098 6.88303 6.93821 6.95760 6.97531 6.97940 6.98074 6.98427 6.99540 7.00200 7.00488 7.01443 7.06022 7.06894 7.08538 7.09272 7.14122 7.14261 7.23483 7.28330 7.31408 7.34666 7.36625 7.36747 7.37493 7.38149 7.38394 7.43336 7.44350 7.45198 7.52167 7.53346 7.60523 7.62051 7.62749 7.63646 8.29054 8.29691 8.31865 8.32269 8.32971 8.33970 8.47076 8.48101 8.48309 8.49575 8.58367 8.59010 8.69991 8.70649 8.77910 8.78204 8.79299 8.80081 8.89002 8.90301 8.94971 8.95778 8.99744 9.00155 9.01317 9.01438 9.10834 9.12092 9.15957 9.16807 9.99431 9.99657 10.00135 10.00468 10.01673 10.02738 10.07798 10.08836 10.11871 10.57447 10.62666 10.65509 10.68387 10.90514 10.93187 10.97748 22.85996 22.87663 22.97419 22.97901 23.01577 23.08608 23.11038 23.14315 23.18762 23.20235 23.21519 23.23057 23.25238 23.26203 23.29256 23.31429 23.34059 23.35133 23.36884 23.42049 23.49034 23.54498 23.57110 23.61049 23.67366 23.70868 23.73807 23.75276 23.80183 23.83474 23.89462 24.16908 33.05929 33.16585 44.54496 44.62732 44.70425 57.25754 57.31854 57.32350 57.34757 57.43631 57.49417</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O H C C C H C H C H O C H H H C H H H C C H H C C C C H C H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.566424 0.152770 -0.164072 0.024588 -0.108996 0.004721 -0.004294 0.134851 0.162880 0.136041 0.154176 -0.186534 0.079855 0.045398 0.140088 0.060444 -0.136610 0.132907 0.163964 0.471937 -0.162325 -0.160890 -0.159901 0.475953 -0.162638 -0.159046 -0.160560 -0.257369 0.130614 0.259582 0.255457 -0.424048 -0.307932 0.108739 0.115225 0.119289 -0.310939 0.115389 0.109669 0.123421 -0.366216 0.176012 0.079467 -0.119045 0.180033 0.124464 -0.370312 0.133443 0.036643 0.109941 -0.413249 -0.267540 0.098488 0.128318 0.106619 -0.304977 0.123021 0.128665 0.121994 -0.025606 -0.216649 0.120154 0.131595 0.042554 -0.196882 -0.223315 -0.143457 0.136526 -0.161126 0.147248 -0.156282 0.154107 0.153373 0.153762</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3237 -3.8177 2.9258</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8466</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-213.7706 -223.7521 -237.1337</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4505 3.3670 -6.9566</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1148 1.1334 -12.2483 0.4505 3.3670 -6.9566</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.5187 -139.9256 35.9476 53.9096 -29.9872 -8.3835 -0.5294 -7.1900 38.0602 -22.8083</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18426.1130 -8886.3226 -3276.9189 409.1359 -105.1072 -88.8396 -133.0146 -7.6685 -61.1294 -4627.5840 -3612.1627 -2074.6215 136.7283 -20.9607 -32.1512</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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