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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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               <parameter dictRef="cc:program.date">
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               <parameter dictRef="cc:version">
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            </parameterList>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a81 a90" order="S"/>
                  <bond atomRefs2="a82 a91" order="S"/>
                  <bond atomRefs2="a82 a92" order="S"/>
                  <bond atomRefs2="a94 a97" order="S"/>
                  <bond atomRefs2="a94 a96" order="S"/>
                  <bond atomRefs2="a94 a95" order="S"/>
                  <bond atomRefs2="a97 a99" order="S"/>
                  <bond atomRefs2="a97 a100" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a103" order="S"/>
                  <bond atomRefs2="a100 a102" order="S"/>
               </bondArray>
               <formula concise="C39H56BCuF4N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">646.7813127999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C27H36N2.C8H14BF.C4H6F3.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;10-9-7-3-1-4-8(9)6-2-5-7;1-2-3-4(5,6)7;/h9-16,18-21H,1-8H3;7-8H,1-6H2;1-3H2;/rC31H42CuF3N2.C8H14BF/c1-20(2)24-12-9-13-25(21(3)4)28(24)36-18-19-37(30(36)32-17-11-16-31(33,34)35)29-26(22(5)6)14-10-15-27(29)23(7)8;10-9-7-3-1-4-8(9)6-2-5-7/h9-10,12-15,18-23H,11,16-17H2,1-8H3;7-8H,1-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;81,82,73,75,74,77,69,70,68,67;71,94,97,100,101,102,103;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(1,2)(3,4,5,6)(7,8);(5,6,7);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;;1.3;/rA:103nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHFBCCCHCCCHCHHHCCHHHHHHHHHHHCHHCHHCFFF/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;;s67;s68;s68;s1;s69;s69;s69;s70;s70;s70;s71;s73;s73;s73s75;s74s77;s74;s74;s75;s75;s77;s77;s81;s81;s82;s82;s71;s71;s94;s94;s94;s97;s97;s97;s100;s100;s100;/rC:3.3981,-.2652,5.7473;4.9173,1.3535,7.6615;5.6415,-.6549,7.7541;4.1427,-2.4421,9.4795;4.2245,-1.356,9.524;4.7259,.1212,7.1187;5.926,1.3454,8.6126;6.2136,2.2315,9.15;6.3857,.074,8.6705;7.1566,-.378,9.2688;5.7576,-2.0701,7.5246;5.0082,-2.9377,8.3305;4.6422,-2.9937,10.8229;4.0519,-2.5817,11.6452;5.6903,-2.7376,10.9961;4.5537,-4.082,10.8634;5.0722,-4.2994,8.0342;4.4953,-5.0002,8.624;5.8427,-4.7647,6.9784;5.8619,-5.8241,6.7523;6.5846,-3.8811,6.2064;7.1784,-4.2603,5.3847;6.566,-2.5111,6.4684;7.3646,-1.5433,5.6081;7.3743,-.5764,6.1126;6.6913,-1.3406,4.2435;6.6397,-2.2797,3.6885;7.2518,-.6202,3.6427;5.6736,-.9659,4.3608;8.8257,-1.9817,5.4435;8.9102,-2.907,4.8697;9.3059,-2.1417,6.4116;9.389,-1.2132,4.9085;4.1133,2.4913,7.2968;4.5449,3.3054,6.241;3.6991,4.3418,5.8444;3.9892,4.9833,5.0221;2.4822,4.552,6.4784;1.8292,5.3484,6.1433;2.0901,3.7387,7.5321;1.1317,3.9069,8.0055;2.8984,2.6886,7.9683;2.4354,1.779,9.0964;3.2593,1.113,9.355;2.0817,2.5728,10.3615;2.9151,3.2009,10.6857;1.8354,1.8885,11.1771;1.2158,3.2195,10.2038;1.2618,.8979,8.6451;.3973,1.505,8.3666;.9563,.2289,9.4532;1.5273,.282,7.7865;5.8552,3.0527,5.5103;6.4368,2.341,6.0971;6.7013,4.3254,5.3761;6.2241,5.0648,4.7294;7.6727,4.0856,4.9367;6.875,4.7927,6.3482;5.5977,2.4098,4.1395;5.0582,1.4679,4.2449;6.5416,2.2068,3.6275;5.002,3.0688,3.503;2.6603,-2.7718,9.2594;2.2889,-2.3499,8.3263;2.0607,-2.364,10.0771;2.4929,-3.8511,9.2348;1.0959,-1.66,6.4188;1.6316,-1.986,5.1657;2.8441,-3.0255,5.1463;.5384,-2.4191,4.0865;2.0519,.198,4.3294;3.6612,-2.7888,5.8347;2.2299,-4.3569,5.6763;3.4406,-3.1144,3.7283;-.0873,-3.6991,4.7119;-.2686,-1.6823,3.9983;1.1177,-2.6658,2.6759;1.7565,-.3174,3.4223;2.0305,-4.2151,6.7417;2.9786,-5.1553,5.6105;.9268,-4.8241,4.9946;2.4346,-3.4679,2.6208;4.2631,-3.8392,3.7094;3.8861,-2.1409,3.4984;-.8779,-4.086,4.0579;-.5739,-3.4134,5.6495;1.2902,-1.6962,2.1998;.3696,-3.1682,2.0502;.4511,-5.5791,5.6298;1.1626,-5.3368,4.062;2.9069,-3.3035,1.6463;2.2194,-4.5359,2.6608;2.8283,.8994,3.9706;.8892,1.0211,4.89;.1172,.3608,5.2881;1.2325,1.6269,5.7303;.2665,1.9527,3.8424;-.1068,1.3818,2.9893;1.0064,2.6648,3.4702;-.8901,2.7606,4.363;-.5441,3.5557,5.4099;-1.9175,1.9867,4.7936;-1.4052,3.5878,3.4125;/R:/0/N:13,63,26,30,45,49,55,59,19,38,94,17,21,40,36,97,71,9,7,4,24,43,53,12,23,42,35,11,34,6,100,1,101,102,103,3,2;81,82,73,75,74,77,69,70,68,67/E:(1,2,3,4,5,6,7,8)(9,10)(12,13,14,15)(18,19)(20,21,22,23)(24,25,26,27)(28,29)(33,34,35)(36,37);(1,2)(3,4,5,6)(7,8)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/aplic/Gaussian/g16a03_iqtc05/g16/l1.exe "/scratch/2816798.1.iqtc05.q/Gau-25632.inp" -scrdir="/scratch/2816798.1.iqtc05.q/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=13000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=6</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp/gen scf=(conver=6) scrf=(smd,solvent=1,4-dioxane) nosymm cphf</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=6,38=5,53=31,87=11/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,87=11/1</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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="103">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="103">63 14 14 12 1 12 12 1 12 1 12 12 12 1 1 1 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 12 12 1 12 1 12 1 12 12 1 12 1 1 1 12 1 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 19 11 12 12 12 1 12 12 12 1 12 1 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 12 1 1 12 1 1 12 19 19 19</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="103">62.9295992 14.0030740 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 18.9984032 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="103">3 2 2 0 1 0 0 1 0 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 0 0 1 0 1 0 1 0 0 1 0 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 1 3 0 0 0 1 0 0 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="103">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /aplic/Gaussian/g16a03_iqtc05/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 2733 RedAO= T EigKep= 1.02D-06 NBF= 2733</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 2689 1.00D-06 EigRej= 9.03D-07 NBFU= 2689</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="56">5 8 10 14 15 16 18 20 22 25 27 28 29 31 32 33 37 39 41 44 46 47 48 50 51 52 54 56 57 58 60 61 62 64 65 66 72 76 78 79 80 83 84 85 86 87 88 89 90 91 92 93 95 96 98 99</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">3.4061341000e+01 5.1235746000e+00 1.1646626000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">6.0251978000e-03 4.5021094000e-02 2.0189726000e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.2723041000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0307241000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4070000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.8800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5774129632e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0570000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">68</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">8.5648660687e+03 1.2841516263e+03 2.9227871604e+02 8.2775469176e+01 2.7017939269e+01 9.8149619660e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.2837198155e-04 1.7682576447e-03 9.1407080516e-03 3.6342638989e-02 1.1063458441e-01 2.3367344321e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">3.9318559059e+00 1.6595599712e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.1818777978e-01 2.2325473798e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.5762965239e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4246277496e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.0560594768e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.1334737069e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">2.2453875803e+01 5.1045058330e+00 1.4986081344e+00 5.0927831315e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">5.0265575179e-03 3.2801738965e-02 1.3151230768e-01 3.3197167769e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8147077798e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.7314319570e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.4621893904e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.5802783943e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.6100000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.9900000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.9549085820e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.9000000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="39">4 6 7 9 11 12 13 17 19 21 23 24 26 30 34 35 36 38 40 42 43 45 49 53 55 59 63 69 70 71 73 74 75 77 81 82 94 97 100</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">6.2067138508e+00 2.5764896527e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.1440263448e-01 2.3744968655e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.7696339419e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.2972831358e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5164440028e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.8475401370e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.8887547253e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.6445822433e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0056823671e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4955789874e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0970000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.1800000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.0985336424e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.6100000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">2 3</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">1.9730800647e+04 2.9578958745e+03 6.7322133595e+02 1.9068249494e+02 6.2295441898e+01 2.2654161182e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.1887984991e-04 1.6960708803e-03 8.7954603538e-03 3.5359382605e-02 1.1095789217e-01 2.4982972552e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">8.9791477428e+00 3.6863002370e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">4.0623896148e-01 2.4338217176e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.4660076805e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.3647133771e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.3647653675e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.8441605847e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">4.9200380510e+01 1.1346790537e+01 3.4273972411e+00 1.1785525134e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">5.5552416751e-03 3.8052379723e-02 1.4953671029e-01 3.4949305230e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.1642204972e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.5843153697e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.4260826011e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4428771672e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.6540000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.6900000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2829642058e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0930000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">67 101 102 103</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.6039678111e+01 6.5038186740e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">3.9422966880e-01 2.4998238551e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.5440477509e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.1223452862e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.4027979698e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.0918446478e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">6.6970211298e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">4.4202901491e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.1651300410e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.4319875730e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">5.9613282472e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.1070000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.5500000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.8608388111e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.9170000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">8</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="8">3.7751879923e+05 5.6589984311e+04 1.2878711706e+04 3.6453752143e+03 1.1870072945e+03 4.2646421902e+02 1.6570660164e+02 6.5598942707e+01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="8">2.2811766128e-04 1.7688035931e-03 9.1993460227e-03 3.7411016434e-02 1.2189873737e-01 2.8983900714e-01 4.1531872174e-01 2.1905799287e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">4.1441265811e+02 1.2832056039e+02 2.0622089750e+01 8.7821226045e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">-2.4682525053e-02 -1.1716827406e-01 5.5301315941e-01 5.2242718609e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="2">1.3741372006e+01 2.2431246833e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="2">-2.2736061821e-01 7.1761210873e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.9370549079e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.0836699534e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.8806178058e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">6</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="6">2.0347596692e+03 4.8190468106e+02 1.5467482963e+02 5.7740576969e+01 2.3099052811e+01 9.3882478591e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="6">2.3524822298e-03 1.9134070751e-02 9.0171105278e-02 2.6063284735e-01 4.2093485770e-01 2.4344615121e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">3</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="3">3.7596171210e+01 5.1240690810e+00 2.0119996085e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="3">-2.8991094530e-02 5.4919083831e-01 9.3793330488e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">7.3860686002e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.7110000000e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.9540000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.4015997020e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="4">7.4129460637e+01 2.1359842587e+01 7.4995240537e+00 2.7601394169e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="4">1.4363216676e-02 8.6628177096e-02 2.5631430541e-01 4.0374062368e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">9.5362061236e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">3.9427042447e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.8420862520e-01</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">2.3091146816e-01</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">8.5000000000e-02</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">4.9360000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">1.2090000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">3.2450000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1748250277</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">1,4-Dioxane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.209900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.023222</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cu"
                                 id="a1"
                                 x3="3.398069"
                                 y3="-0.265235"
                                 z3="5.747318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.917326"
                                 y3="1.353474"
                                 z3="7.661525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.641502"
                                 y3="-0.65485"
                                 z3="7.754094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.142685"
                                 y3="-2.442058"
                                 z3="9.479508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="4.224548"
                                 y3="-1.356022"
                                 z3="9.52397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.725899"
                                 y3="0.121182"
                                 z3="7.118673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.92603"
                                 y3="1.345359"
                                 z3="8.612565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="6.213596"
                                 y3="2.231463"
                                 z3="9.149973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="6.385668"
                                 y3="0.074024"
                                 z3="8.670499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="7.156596"
                                 y3="-0.377959"
                                 z3="9.26878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.757641"
                                 y3="-2.070052"
                                 z3="7.524615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.008182"
                                 y3="-2.937746"
                                 z3="8.330531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.642156"
                                 y3="-2.993733"
                                 z3="10.822944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.051867"
                                 y3="-2.581662"
                                 z3="11.645222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.690258"
                                 y3="-2.737642"
                                 z3="10.996135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.553737"
                                 y3="-4.082051"
                                 z3="10.863364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.072163"
                                 y3="-4.299397"
                                 z3="8.034151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.495285"
                                 y3="-5.000156"
                                 z3="8.623968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.842657"
                                 y3="-4.764744"
                                 z3="6.978403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.861877"
                                 y3="-5.82408"
                                 z3="6.752264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.584567"
                                 y3="-3.881046"
                                 z3="6.206424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="7.178353"
                                 y3="-4.260267"
                                 z3="5.384742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.566011"
                                 y3="-2.511131"
                                 z3="6.468454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.364551"
                                 y3="-1.543339"
                                 z3="5.608102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.374336"
                                 y3="-0.57642"
                                 z3="6.112556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.691341"
                                 y3="-1.340638"
                                 z3="4.243474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.639663"
                                 y3="-2.279747"
                                 z3="3.688488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a53" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a42" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a43 a44" order="S"/>
                           <bond atomRefs2="a43 a45" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a69 a73" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a74" order="S"/>
                           <bond atomRefs2="a70 a77" order="S"/>
                           <bond atomRefs2="a70 a76" order="S"/>
                           <bond atomRefs2="a70 a75" order="S"/>
                           <bond atomRefs2="a71 a94" order="S"/>
                           <bond atomRefs2="a71 a93" order="S"/>
                           <bond atomRefs2="a71 a78" order="S"/>
                           <bond atomRefs2="a73 a81" order="S"/>
                           <bond atomRefs2="a73 a80" order="S"/>
                           <bond atomRefs2="a73 a79" order="S"/>
                           <bond atomRefs2="a74 a83" order="S"/>
                           <bond atomRefs2="a74 a84" order="S"/>
                           <bond atomRefs2="a74 a82" order="S"/>
                           <bond atomRefs2="a75 a81" order="S"/>
                           <bond atomRefs2="a75 a85" order="S"/>
                           <bond atomRefs2="a75 a86" order="S"/>
                           <bond atomRefs2="a77 a88" order="S"/>
                           <bond atomRefs2="a77 a87" order="S"/>
                           <bond atomRefs2="a77 a82" order="S"/>
                           <bond atomRefs2="a81 a89" order="S"/>
                           <bond atomRefs2="a81 a90" order="S"/>
                           <bond atomRefs2="a82 a91" order="S"/>
                           <bond atomRefs2="a82 a92" order="S"/>
                           <bond atomRefs2="a94 a97" order="S"/>
                           <bond atomRefs2="a94 a96" order="S"/>
                           <bond atomRefs2="a94 a95" order="S"/>
                           <bond atomRefs2="a97 a99" order="S"/>
                           <bond atomRefs2="a97 a100" order="S"/>
                           <bond atomRefs2="a97 a98" order="S"/>
                           <bond atomRefs2="a100 a101" order="S"/>
                           <bond atomRefs2="a100 a103" order="S"/>
                           <bond atomRefs2="a100 a102" order="S"/>
                        </bondArray>
                        <formula concise="C39H56BCuF4N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">646.7813127999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C27H36N2.C8H14BF.C4H6F3.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;10-9-7-3-1-4-8(9)6-2-5-7;1-2-3-4(5,6)7;/h9-16,18-21H,1-8H3;7-8H,1-6H2;1-3H2;/rC31H42CuF3N2.C8H14BF/c1-20(2)24-12-9-13-25(21(3)4)28(24)36-18-19-37(30(36)32-17-11-16-31(33,34)35)29-26(22(5)6)14-10-15-27(29)23(7)8;10-9-7-3-1-4-8(9)6-2-5-7/h9-10,12-15,18-23H,11,16-17H2,1-8H3;7-8H,1-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,63,26,30,45,49,55,59,19,38,17,21,40,36,9,7,6,4,24,43,53,12,23,42,35,11,34,3,2;81,82,73,75,74,77,69,70,68,67;71,94,97,100,101,102,103;1/E:(1,2,3,4,5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19,20,21)(22,23,24,25)(26,27)(28,29);(1,2)(3,4,5,6)(7,8);(5,6,7);/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,22.3,23.3,24.3,25.3,26.3,27.3;;1.3;/rA:103nCuNNCHC3C3HC3HC3C3CHHHC3HC3HC3HC3CHCHHHCHHHC3C3C3HC3HC3HC3CHCHHHCHHHCHCHHHCHHHCHHHFBCCCHCCCHCHHHCCHHHHHHHHHHHCHHCHHCFFF/rB:;;;s4;s1s2s3;s2;s7;s3s7;s9;s3;s4s11;s4;s13;s13;s13;s12;s17;s17;s19;s19;s21;s11s21;s23;s24;s24;s26;s26;s26;s24;s30;s30;s30;s2;s34;s35;s36;s36;s38;s38;s40;s34s40;s42;s43;s43;s45;s45;s45;s43;s49;s49;s49;s35;s53;s53;s55;s55;s55;s53;s59;s59;s59;s4;s63;s63;s63;;s67;s68;s68;s1;s69;s69;s69;s70;s70;s70;s71;s73;s73;s73s75;s74s77;s74;s74;s75;s75;s77;s77;s81;s81;s82;s82;s71;s71;s94;s94;s94;s97;s97;s97;s100;s100;s100;/rC:3.3981,-.2652,5.7473;4.9173,1.3535,7.6615;5.6415,-.6549,7.7541;4.1427,-2.4421,9.4795;4.2245,-1.356,9.524;4.7259,.1212,7.1187;5.926,1.3454,8.6126;6.2136,2.2315,9.15;6.3857,.074,8.6705;7.1566,-.378,9.2688;5.7576,-2.0701,7.5246;5.0082,-2.9377,8.3305;4.6422,-2.9937,10.8229;4.0519,-2.5817,11.6452;5.6903,-2.7376,10.9961;4.5537,-4.0821,10.8634;5.0722,-4.2994,8.0342;4.4953,-5.0002,8.624;5.8427,-4.7647,6.9784;5.8619,-5.8241,6.7523;6.5846,-3.881,6.2064;7.1784,-4.2603,5.3847;6.566,-2.5111,6.4685;7.3646,-1.5433,5.6081;7.3743,-.5764,6.1126;6.6913,-1.3406,4.2435;6.6397,-2.2797,3.6885;7.2518,-.6202,3.6427;5.6736,-.9659,4.3608;8.8257,-1.9817,5.4435;8.9102,-2.907,4.8696;9.3059,-2.1417,6.4116;9.389,-1.2132,4.9085;4.1133,2.4913,7.2968;4.5449,3.3054,6.241;3.6991,4.3418,5.8444;3.9892,4.9833,5.0221;2.4822,4.552,6.4784;1.8292,5.3484,6.1433;2.0901,3.7387,7.5321;1.1316,3.9069,8.0055;2.8984,2.6886,7.9683;2.4354,1.779,9.0964;3.2593,1.113,9.355;2.0818,2.5728,10.3615;2.9151,3.2009,10.6857;1.8354,1.8885,11.1771;1.2158,3.2195,10.2038;1.2618,.8979,8.6451;.3973,1.505,8.3666;.9563,.2289,9.4532;1.5273,.282,7.7865;5.8552,3.0527,5.5104;6.4368,2.341,6.0971;6.7013,4.3254,5.3761;6.2241,5.0648,4.7294;7.6727,4.0856,4.9367;6.875,4.7927,6.3482;5.5977,2.4098,4.1395;5.0582,1.4679,4.2449;6.5416,2.2068,3.6275;5.002,3.0688,3.503;2.6603,-2.7718,9.2594;2.2889,-2.3499,8.3263;2.0607,-2.364,10.0772;2.4929,-3.8511,9.2348;1.0959,-1.66,6.4188;1.6316,-1.986,5.1657;2.8441,-3.0255,5.1463;.5384,-2.4191,4.0865;2.0519,.198,4.3295;3.6612,-2.7888,5.8347;2.2299,-4.3569,5.6763;3.4406,-3.1144,3.7283;-.0873,-3.6991,4.7119;-.2686,-1.6823,3.9983;1.1177,-2.6658,2.6759;1.7565,-.3174,3.4223;2.0305,-4.2151,6.7417;2.9786,-5.1553,5.6105;.9268,-4.8241,4.9946;2.4346,-3.4679,2.6208;4.2631,-3.8392,3.7094;3.8861,-2.1409,3.4984;-.8779,-4.086,4.0579;-.5739,-3.4134,5.6495;1.2902,-1.6962,2.1998;.3696,-3.1682,2.0502;.4512,-5.5791,5.6298;1.1626,-5.3368,4.062;2.9069,-3.3035,1.6463;2.2194,-4.5359,2.6608;2.8283,.8994,3.9706;.8892,1.0211,4.89;.1172,.3608,5.2881;1.2325,1.6269,5.7303;.2665,1.9527,3.8424;-.1068,1.3818,2.9893;1.0064,2.6648,3.4702;-.8901,2.7606,4.363;-.5441,3.5557,5.4099;-1.9175,1.9867,4.7936;-1.4052,3.5879,3.4125;/R:/0/N:13,63,26,30,45,49,55,59,19,38,94,17,21,40,36,97,71,9,7,4,24,43,53,12,23,42,35,11,34,6,100,1,101,102,103,3,2;81,82,73,75,74,77,69,70,68,67/E:(1,2,3,4,5,6,7,8)(9,10)(12,13,14,15)(18,19)(20,21,22,23)(24,25,26,27)(28,29)(33,34,35)(36,37);(1,2)(3,4,5,6)(7,8)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,18.3,19.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0784521 0.0610493 0.0485341</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 2831 2813 2813 2819 2831 MxSgAt= 103 MxSgA2= 103.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="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">-3692.49468274436</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3692.75190141281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257218668454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3694.93054938410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.178647971287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.14507424615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214524862057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.25681144952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111737203367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26506303651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008251586984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26678804646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001725009950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26692922267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141176214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26693883666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009613991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694095101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002114349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694148254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000531534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694147865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694121521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000263444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694170908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000493870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694147480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000234279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694210304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000628238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694183619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000266852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694170307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694169292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694170317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694160120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000101971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694162100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694158368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3695.26694158593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002252</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">-3695.26694159</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.681800743991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.430047461771e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.130252919430e+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=  1703936000 LenX=  1684913622 LenY=  1675417980</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-06 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-04.</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">PT2403679.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 17:58:27 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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2.38135 2.38339 2.38798 2.38962 2.39635 2.39820 2.40406 2.40720 2.40900 2.40925 2.41818 2.42294 2.42624 2.42755 2.43450 2.43653 2.43918 2.44073 2.44752 2.45401 2.45543 2.46302 2.46566 2.46990 2.47259 2.47700 2.48238 2.48660 2.48912 2.49118 2.49481 2.49846 2.50596 2.50747 2.50835 2.51631 2.52031 2.52595 2.52814 2.53403 2.53655 2.54082 2.54663 2.55156 2.55634 2.56020 2.56883 2.57119 2.57785 2.58139 2.58819 2.59466 2.59964 2.60043 2.60492 2.60968 2.61665 2.61932 2.62341 2.62442 2.63473 2.63646 2.63900 2.64218 2.64627 2.64972 2.65491 2.65686 2.66088 2.66381 2.66710 2.67440 2.67626 2.67951 2.68240 2.68408 2.68842 2.69336 2.69897 2.70384 2.70600 2.70945 2.71114 2.71755 2.72408 2.72512 2.73333 2.73661 2.73748 2.74262 2.74654 2.74799 2.75958 2.76350 2.76983 2.77574 2.78147 2.78857 2.79226 2.79664 2.80366 2.80884 2.81106 2.81252 2.81576 2.82477 2.82783 2.83067 2.83540 2.83878 2.83902 2.84635 2.84871 2.85107 2.85717 2.85849 2.86149 2.86404 2.86543 2.86709 2.86912 2.87436 2.87623 2.88070 2.88559 2.88694 2.88855 2.89180 2.89434 2.89633 2.89666 2.89917 2.90336 2.90529 2.90992 2.91259 2.91651 2.92054 2.92203 2.92738 2.93118 2.93496 2.93703 2.93867 2.93958 2.94036 2.94590 2.94921 2.95028 2.95414 2.95665 2.95805 2.96274 2.96531 2.96683 2.96812 2.97073 2.97484 2.97758 2.98076 2.98306 2.98949 2.99118 2.99663 3.00031 3.00423 3.00945 3.01237 3.01440 3.01502 3.01724 3.02155 3.02333 3.02617 3.02839 3.03093 3.03535 3.03730 3.03994 3.04324 3.04512 3.04813 3.05077 3.05352 3.05803 3.05896 3.06294 3.06582 3.06857 3.07241 3.07545 3.08110 3.08120 3.08757 3.08815 3.09252 3.09414 3.10037 3.10376 3.10859 3.11353 3.11522 3.11904 3.12239 3.12408 3.12679 3.13003 3.13110 3.13176 3.13808 3.13974 3.14303 3.14432 3.14726 3.14926 3.15181 3.15571 3.16043 3.16116 3.16385 3.16586 3.16954 3.17337 3.17628 3.18086 3.18132 3.18311 3.18534 3.18919 3.19063 3.19264 3.19440 3.19760 3.19865 3.20273 3.20556 3.21034 3.21155 3.21280 3.21299 3.21449 3.21829 3.22115 3.22316 3.22594 3.22606 3.23134 3.23350 3.23444 3.23855 3.24009 3.24224 3.24449 3.24696 3.24866 3.25240 3.25290 3.25551 3.25956 3.26381 3.26572 3.26791 3.26989 3.27460 3.27569 3.27736 3.27875 3.27974 3.28158 3.28491 3.28728 3.29085 3.29195 3.29637 3.29668 3.29911 3.30124 3.30426 3.30600 3.30886 3.31008 3.31458 3.31549 3.31664 3.31850 3.32021 3.32422 3.32750 3.32839 3.33210 3.33315 3.33633 3.33807 3.34296 3.34464 3.34663 3.35053 3.35229 3.35487 3.35559 3.35770 3.36113 3.36366 3.36646 3.36739 3.36975 3.37153 3.37248 3.37742 3.37856 3.37900 3.38283 3.38576 3.38788 3.39130 3.39492 3.39571 3.39679 3.39779 3.39906 3.40150 3.40488 3.40643 3.41128 3.41360 3.41419 3.41956 3.42164 3.42246 3.42510 3.42613 3.43048 3.43257 3.43374 3.43569 3.43700 3.43905 3.44099 3.44449 3.44533 3.44679 3.44785 3.45222 3.45276 3.45751 3.46080 3.46164 3.46639 3.46860 3.46962 3.47291 3.47429 3.47734 3.47981 3.48025 3.48105 3.48585 3.48799 3.48967 3.49078 3.49098 3.49338 3.49497 3.49703 3.50018 3.50416 3.50664 3.50869 3.51057 3.51345 3.51679 3.51775 3.51833 3.52238 3.52484 3.52683 3.52775 3.52981 3.53314 3.53594 3.53733 3.53854 3.54287 3.54541 3.54622 3.55015 3.55128 3.55491 3.55655 3.55991 3.56187 3.56392 3.56697 3.56905 3.57216 3.57545 3.57572 3.57786 3.57879 3.58194 3.58438 3.58742 3.58798 3.59052 3.59298 3.59426 3.59558 3.59856 3.60073 3.60219 3.60434 3.60636 3.60744 3.60935 3.61046 3.61439 3.61564 3.61844 3.61990 3.62769 3.62942 3.63111 3.63430 3.63629 3.63864 3.64003 3.64129 3.64270 3.64569 3.64720 3.64958 3.65077 3.65394 3.65618 3.65771 3.65997 3.66234 3.66675 3.66722 3.66819 3.66999 3.67222 3.67422 3.67454 3.68051 3.68314 3.68647 3.68778 3.69027 3.69136 3.69300 3.69731 3.69840 3.70067 3.70305 3.70744 3.70975 3.71137 3.71337 3.71499 3.71996 3.72107 3.72266 3.72542 3.72745 3.73099 3.73324 3.73538 3.73828 3.74198 3.74376 3.74415 3.74758 3.74970 3.75319 3.75523 3.75788 3.76190 3.76711 3.76823 3.77307 3.77479 3.77653 3.78032 3.78103 3.78407 3.78675 3.79092 3.79246 3.79645 3.79953 3.80216 3.80712 3.80932 3.81247 3.81304 3.81667 3.81729 3.82156 3.82564 3.82762 3.83569 3.83758 3.84026 3.84087 3.84279 3.84728 3.85052 3.85220 3.85369 3.85430 3.85735 3.86171 3.86324 3.86823 3.86922 3.87187 3.87249 3.87498 3.87515 3.87911 3.88367 3.88489 3.88783 3.88934 3.89155 3.89548 3.89668 3.89841 3.90106 3.90487 3.90848 3.90973 3.91266 3.91431 3.91763 3.92143 3.92350 3.92617 3.93297 3.93476 3.93805 3.94103 3.94175 3.94793 3.95015 3.95690 3.95842 3.96050 3.96417 3.96947 3.96971 3.97089 3.97501 3.97651 3.98155 3.98503 3.98824 3.98944 3.99318 3.99672 3.99920 4.00522 4.00617 4.01352 4.01517 4.01884 4.02122 4.02304 4.02695 4.03104 4.03381 4.03778 4.03844 4.04486 4.04788 4.05000 4.05146 4.05383 4.05923 4.06185 4.06481 4.07012 4.07030 4.07427 4.07683 4.07886 4.08336 4.08735 4.09111 4.09265 4.09650 4.09813 4.10433 4.10545 4.11087 4.11297 4.11520 4.11775 4.11982 4.12398 4.12547 4.12720 4.12985 4.13179 4.13696 4.13846 4.14135 4.14397 4.14490 4.14671 4.14882 4.15060 4.15291 4.15410 4.15930 4.16059 4.16374 4.16650 4.16885 4.17059 4.17437 4.17847 4.17984 4.18291 4.18663 4.18818 4.19066 4.19231 4.19638 4.20364 4.20462 4.20591 4.20848 4.21103 4.21379 4.21574 4.21879 4.22292 4.22513 4.22770 4.23213 4.23548 4.23969 4.24150 4.24330 4.24384 4.24785 4.24930 4.25309 4.25524 4.25616 4.25865 4.26493 4.26923 4.26969 4.27119 4.27272 4.27664 4.27757 4.28105 4.28215 4.28352 4.28765 4.28859 4.29189 4.29302 4.29648 4.29783 4.30007 4.30239 4.30314 4.30359 4.30736 4.30756 4.31385 4.31468 4.31524 4.31755 4.32032 4.32302 4.32587 4.32918 4.33064 4.33338 4.33401 4.33505 4.33837 4.33931 4.34218 4.34532 4.34697 4.34977 4.35273 4.35477 4.35818 4.36050 4.36167 4.36557 4.36635 4.36915 4.36957 4.37067 4.37354 4.37806 4.37993 4.38142 4.38663 4.38899 4.39127 4.39329 4.39454 4.40026 4.40168 4.40304 4.40709 4.40716 4.41022 4.41401 4.41501 4.41708 4.42326 4.42525 4.42860 4.43407 4.43773 4.43944 4.44006 4.44239 4.44336 4.44610 4.45003 4.45081 4.45348 4.45864 4.46004 4.46051 4.46585 4.46721 4.46833 4.47026 4.47358 4.47599 4.47987 4.48556 4.48591 4.48812 4.48953 4.49343 4.49452 4.49724 4.50172 4.50282 4.50427 4.50636 4.50974 4.51523 4.51934 4.52182 4.52449 4.52690 4.52847 4.53268 4.53635 4.53832 4.53959 4.54576 4.54655 4.54953 4.54971 4.55419 4.55743 4.55998 4.56523 4.56769 4.57233 4.57501 4.57700 4.58166 4.58572 4.58849 4.59382 4.59721 4.59950 4.60098 4.60278 4.60545 4.60697 4.61413 4.61521 4.61858 4.62730 4.63144 4.63603 4.63894 4.64061 4.64516 4.64767 4.65288 4.65401 4.65568 4.65831 4.66317 4.66553 4.66775 4.67053 4.67291 4.67824 4.67864 4.68417 4.68768 4.68950 4.69184 4.69446 4.69582 4.69781 4.70407 4.70610 4.70883 4.71713 4.72155 4.72503 4.72750 4.73393 4.73447 4.73675 4.74016 4.74349 4.74517 4.74780 4.75063 4.75141 4.75645 4.75780 4.75882 4.76154 4.76766 4.76966 4.77262 4.77480 4.77954 4.78173 4.78383 4.78684 4.78936 4.79078 4.79543 4.79883 4.80090 4.80366 4.80472 4.80891 4.81430 4.81643 4.81895 4.82556 4.82788 4.82885 4.83195 4.83645 4.83994 4.84298 4.84430 4.84913 4.85052 4.85404 4.85762 4.86010 4.86253 4.86510 4.86939 4.87415 4.87581 4.87740 4.89385 4.89592 4.89986 4.90664 4.90913 4.91180 4.91635 4.92035 4.92092 4.92836 4.93251 4.93754 4.94001 4.94636 4.94975 4.95173 4.95399 4.95702 4.95995 4.96213 4.96814 4.96859 4.97153 4.97542 4.97723 4.98406 4.98465 4.99342 4.99613 4.99955 5.00258 5.00406 5.00791 5.01188 5.02068 5.02492 5.03017 5.03313 5.03544 5.03844 5.04147 5.04642 5.04852 5.04979 5.05204 5.05773 5.06315 5.06647 5.07022 5.07315 5.07592 5.07693 5.08223 5.08552 5.09176 5.09440 5.10103 5.10459 5.10908 5.11682 5.12080 5.12471 5.13528 5.13912 5.14482 5.14760 5.15034 5.15505 5.15958 5.16269 5.16477 5.16939 5.17038 5.17419 5.17931 5.18256 5.18786 5.19385 5.19498 5.20773 5.21061 5.21419 5.21988 5.22498 5.22712 5.23670 5.23945 5.24033 5.25108 5.25354 5.25635 5.26091 5.26568 5.26718 5.27207 5.27428 5.27691 5.28777 5.28990 5.29460 5.30484 5.30642 5.31710 5.32178 5.32291 5.32674 5.33255 5.33379 5.33872 5.34130 5.35314 5.35353 5.36052 5.36692 5.37304 5.37831 5.38197 5.38613 5.39348 5.39854 5.40011 5.40050 5.40292 5.40737 5.41470 5.41763 5.41974 5.42330 5.42834 5.43302 5.43388 5.43631 5.44235 5.44653 5.44830 5.45060 5.45373 5.45621 5.46068 5.46261 5.46713 5.46856 5.47014 5.47172 5.47584 5.47766 5.48238 5.48432 5.48882 5.49040 5.49676 5.50297 5.50502 5.51187 5.51652 5.52117 5.52151 5.52739 5.53444 5.53493 5.54414 5.54832 5.55678 5.55974 5.56259 5.56614 5.57324 5.57425 5.58247 5.58394 5.58692 5.59134 5.59472 5.59536 5.59927 5.60526 5.60646 5.61025 5.61155 5.62052 5.62338 5.63058 5.63462 5.63742 5.64025 5.64781 5.65463 5.65550 5.65839 5.66430 5.66994 5.67289 5.68006 5.68595 5.69021 5.69360 5.69479 5.69912 5.71091 5.71353 5.71649 5.72796 5.72921 5.73168 5.73561 5.74280 5.74388 5.74980 5.75064 5.75583 5.75644 5.75799 5.76783 5.77296 5.77565 5.77789 5.78168 5.78230 5.78746 5.79057 5.79430 5.79483 5.80029 5.80282 5.80739 5.81062 5.82033 5.82161 5.82876 5.82947 5.83490 5.83632 5.84493 5.84739 5.85270 5.85768 5.86077 5.86421 5.87168 5.87571 5.88677 5.89341 5.90165 5.91039 5.91927 5.93429 5.94711 5.95252 5.96044 5.97024 5.97907 5.99063 5.99300 6.00047 6.00760 6.01722 6.02104 6.02544 6.03891 6.04077 6.04907 6.05732 6.06157 6.06759 6.07528 6.09225 6.09751 6.10242 6.11468 6.16202 6.19172 6.20172 6.23935 6.35710 6.40802 6.55677 6.56129 6.56292 6.60778 6.85390 6.86969 6.87083 6.87402 6.88299 6.88726 6.89039 6.89394 6.92856 6.93079 6.98598 7.01977 7.06321 7.06680 7.10680 7.12685 7.13521 7.16374 7.17585 7.19259 7.33126 7.36527 7.41697 7.42783 7.43649 7.45584 7.52509 7.64284 7.66690 8.51454 8.54048 8.54585 8.65194 8.66798 8.69006 8.75489 8.82653 8.82944 8.86872 8.90007 8.94718 9.04206 9.08755 9.17713 9.19370 9.24542 9.30711 9.40340 9.44094 13.00171 13.00231 13.00260 13.00343 13.00424 13.00475 13.00826 13.01895 13.03356 13.22439 13.23983 13.26740 13.27569 13.29933 13.40489 13.49053 15.75367 22.94870 23.29873 23.33100 23.34020 23.37931 23.38886 23.40513 23.40907 23.43015 23.44739 23.48659 23.50008 23.55769 23.57113 23.60003 23.61129 23.63495 23.66130 23.69837 23.72966 23.76030 23.78426 23.81126 23.82850 23.84318 23.88485 23.88900 23.90591 23.91043 23.91337 23.93794 23.98332 24.00624 24.01037 24.03300 24.04957 24.05555 24.12759 24.13806 33.50346 33.67277 57.68708 57.81030 57.82288 58.31955</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="103">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="103">Cu N N C H C C H C H C C C H H H C H C H C H C C H C H H H C H H H C C C H C H C H C C H C H H H C H H H C H C H H H C H H H C H H H F B C C C H C C C H C H H H C C H H H H H H H H H H H C H H C H H C F F F</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="103">0.199448 0.500524 0.477049 1.502523 0.136028 0.182884 -0.098847 -0.073036 -0.096295 -0.072576 -0.543812 0.243454 -1.345138 0.221385 0.224942 0.209911 -0.315922 -0.064184 -0.114651 0.062938 -0.300030 -0.033490 0.111708 1.411001 -0.012485 -1.005757 0.218973 0.199608 -0.140817 -1.323982 0.190902 0.233201 0.219823 -0.443228 0.261098 -0.293176 -0.030176 -0.143764 0.049066 -0.178672 -0.093139 0.095364 1.573138 0.070794 -1.373622 0.241025 0.213255 0.198430 -0.894231 0.141021 0.161776 -0.128717 1.409992 0.003321 -1.317495 0.193064 0.218024 0.236670 -1.000759 -0.041292 0.192931 0.195595 -0.913382 -0.102801 0.199453 0.187358 -0.504198 0.357300 0.489421 0.696661 -0.412707 0.054687 -0.454199 -0.468438 -0.714947 0.035868 -0.695984 0.224707 0.063908 0.100781 -0.313345 -0.334990 0.220279 0.135760 0.231827 0.166646 0.099867 0.183965 0.183683 0.071704 0.164895 0.110164 0.316458 0.221952 -0.048190 0.131250 -0.219942 0.056391 0.078857 0.873327 -0.291318 -0.348366 -0.355932</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.7958 1.1085 4.3303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.7674</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-243.1021 -295.1411 -234.9977</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5556 70.8874 5.6388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6448 -37.3941 22.7493 8.5556 70.8874 5.6388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2647.0630 249.9683 -4852.2050 -931.5396 100.7272 -1448.3863 -447.7464 128.5141 -1818.6956 40.2789</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-29811.4024 -14633.9494 -70000.9495 1950.7888 -17371.4507 1670.1195 1293.5027 -15288.2630 1830.0439 -7563.1633 -14983.8355 -15046.5957 706.2018 -6310.0186 876.8141</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-G1NODEA2</scalar>
                           <formula concise="C 39.0 H 56.0 B 1.0 Cu 1.0 F 4.0 N 2.0" formalCharge="0">
                              <atomArray count="39.0 56.0 1.0 1.0 4.0 2.0" elementType="C H B Cu F N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">G1FRANK</scalar>
                           <scalar dataType="xsd:string">07-Jun-2023</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevA.03</scalar>
                           <scalar dataType="xsd:string">HF=-3695.2669416</scalar>
                           <scalar dataType="xsd:string">RMSD=9.700e-07</scalar>
                           <scalar dataType="xsd:string">Dipole=3.8539465,0.4361362,1.703652</scalar>
                           <scalar dataType="xsd:string">Quadrupole=10.8880864,-27.8016175,16.9135311,6.3608746,52.7030338,4.1922744</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C39H56B1Cu1F4N2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="Cu" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.398069</scalar>
                           <scalar dataType="xsd:string">-0.265235</scalar>
                           <scalar dataType="xsd:string">5.747318</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.917326</scalar>
                           <scalar dataType="xsd:string">1.353474</scalar>
                           <scalar dataType="xsd:string">7.661525</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.641502</scalar>
                           <scalar dataType="xsd:string">-0.65485</scalar>
                           <scalar dataType="xsd:string">7.754094</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.142685</scalar>
                           <scalar dataType="xsd:string">-2.442058</scalar>
                           <scalar dataType="xsd:string">9.479508</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.224548</scalar>
                           <scalar dataType="xsd:string">-1.356022</scalar>
                           <scalar dataType="xsd:string">9.52397</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.725899</scalar>
                           <scalar dataType="xsd:string">0.121182</scalar>
                           <scalar dataType="xsd:string">7.118673</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.92603</scalar>
                           <scalar dataType="xsd:string">1.345359</scalar>
                           <scalar dataType="xsd:string">8.612565</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.213596</scalar>
                           <scalar dataType="xsd:string">2.231463</scalar>
                           <scalar dataType="xsd:string">9.149973</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
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