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        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
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        convention="convention:compchem"
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-G1NODER29</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">ROOT</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jan-2026</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UB3LYP</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">Gen</scalar>
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                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp/gen</scalar>
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                  <scalar dataType="xsd:string">pseudo=cards</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=toluene)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymmcphf=conver=7</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
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               <parameter dictRef="g:keyword">
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                        z3="0.80185"/>
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                        z3="-0.01646"/>
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                        z3="0.79144"/>
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                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
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                  <bond atomRefs2="a12 a17" order="S"/>
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                  <bond atomRefs2="a14 a20" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a26 a27" order="S"/>
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                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
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                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a43 a51" order="S"/>
                  <bond atomRefs2="a43 a50" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
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                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
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               <formula concise="C30H25BrCuN3O"/>
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                  <scalar units="unit:dalton">561.7905</scalar>
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                     <scalar dataType="xsd:integer" dictRef="g:mult">3</scalar>
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               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C12H8N2.C10H12NO.C8H5.BrH.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-8(2)10(12)11-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;;/h1-8H;3-7,11H,1-2H3;3-7H;1H;/q-2;;;;+3/p-1/rC20H13BrCuN2.C10H12NO/c21-22(13-12-16-6-2-1-3-7-16)23-14-4-8-17-10-11-18-9-5-15-24(22)20(18)19(17)23;1-8(2)10(12)11-9-6-4-3-5-7-9/h1-11,14-15H;3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;25,26,34,30,32,28,29,27;24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNBrC2C2C3C3C3C3HC3HC3HHHC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s1;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.904,-1.0578,.02;-.3636,-3.8945,-.4648;1.646,-2.7455,-.521;-1.7885,-3.822,-.3021;.2597,-5.1361,-.73;2.3552,-3.933,-.7841;2.1347,-1.78,-.445;-2.5655,-4.9996,-.4016;-.5536,-6.3161,-.8201;1.6649,-5.1262,-.887;3.4327,-3.8941,-.9029;-3.9633,-4.863,-.243;-1.9076,-6.2499,-.6623;-3.6461,-2.4986,.0858;-.0663,-7.2663,-1.0186;2.1883,-6.0566,-1.0895;-4.5007,-3.6132,-.0029;-4.5994,-5.7411,-.3123;-2.5158,-7.1472,-.7339;-4.0241,-1.5031,.2901;-5.5689,-3.4731,.1222;.3281,-2.7343,-.3621;-2.3282,-2.5981,-.0584;-2.3874,.5385,1.2265;.4119,.2668,-.4718;1.401,.9261,-.0696;2.4116,1.8829,.1651;2.0634,3.1762,.633;3.7801,1.5929,-.0596;3.0456,4.1345,.8515;1.0185,3.4123,.8018;4.7535,2.56,.1659;4.0591,.6067,-.4205;4.3938,3.8342,.6215;2.7564,5.1245,1.1942;5.7989,2.3236,-.0165;5.1581,4.5879,.7914;-.2079,.9156,-2.5;-.0954,2.3797,-2.3018;-1.5794,.3031,-2.6541;.8667,.3081,-3.3592;.7563,3.0524,-2.8904;-.9885,2.9196,-1.3857;-2.0103,.5633,-3.6344;-1.5205,-.7938,-2.6171;-2.2934,.6231,-1.8897;1.8477,.7249,-3.1199;.8967,-.7795,-3.2186;.6801,.5011,-4.4277;-1.4554,2.2404,-.7933;-1.0175,4.2295,-.8805;-1.7429,4.4457,.3076;-.3684,5.318,-1.4909;-1.8131,5.7161,.8733;-2.2368,3.605,.789;-.4491,6.584,-.9092;.2042,5.1562,-2.3923;-1.166,6.7982,.2699;-2.3745,5.8569,1.7937;.0621,7.414,-1.3913;-1.2175,7.7891,.713;/R:/0/N:34,30,32,6,17,28,29,10,12,9,13,26,25,3,14,27,5,8,2,4,24,1,22,23;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3509241.1.iqtc09bis.q/Gau-81141.inp" -scrdir="/scratch/3509241.1.iqtc09bis.q/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=rc_23_trip_sp.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm cphf=</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</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=2,16=1,17=8,25=1,30=1,70=32201,71=2,72=13,74=-5,75=-5,124=31,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=13,87=11,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11,87=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1,87=11/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,7=7,31=1,87=11/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1,30=1,87=11/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">63 12 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 1 1 1 14 14 79 12 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">3 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 1 1 1 2 2 3 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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/g09d01_prebuilt/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="177">-0.06030 0.00009 0.00012 0.00017 0.00020 0.00033 0.00036 0.00050 0.00070 0.00096 0.00181 0.00188 0.00229 0.00259 0.00279 0.00292 0.00347 0.00371 0.00392 0.00429 0.00566 0.00683 0.00748 0.00866 0.01019 0.01132 0.01439 0.01502 0.01520 0.01571 0.01638 0.02020 0.02036 0.02056 0.02356 0.02456 0.02556 0.03028 0.03045 0.03147 0.03160 0.03525 0.03715 0.03785 0.04138 0.04806 0.05152 0.05287 0.05319 0.05346 0.05389 0.05442 0.05577 0.05722 0.05889 0.05926 0.06006 0.06082 0.06105 0.06271 0.06296 0.06342 0.06559 0.06803 0.06842 0.06949 0.07071 0.07248 0.07890 0.08468 0.08717 0.09058 0.09092 0.09144 0.09350 0.09602 0.09679 0.10112 0.10330 0.10678 0.10976 0.11046 0.11226 0.11369 0.11575 0.11877 0.12209 0.12821 0.12931 0.13768 0.14965 0.15394 0.16694 0.17653 0.17954 0.18143 0.18340 0.18426 0.18481 0.18606 0.19953 0.20052 0.20155 0.20777 0.21839 0.22334 0.22769 0.23021 0.23835 0.24675 0.24868 0.25058 0.25283 0.26916 0.27856 0.27948 0.28188 0.29089 0.30194 0.33529 0.34086 0.36191 0.38272 0.41664 0.42592 0.43956 0.44370 0.50932 0.52167 0.54354 0.54839 0.62921 0.62976 0.63999 0.67278 0.68673 0.72602 0.72846 0.74614 0.75921 0.78914 0.79899 0.81110 0.81361 0.82424 0.83535 0.85891 0.86156 0.87382 0.88469 0.91360 0.91724 0.94213 0.96275 0.98121 1.00602 1.01560 1.07917 1.08018 1.08208 1.10191 1.10410 1.10694 1.12223 1.13557 1.16194 1.18167 1.23414 1.25623 1.25838 1.28145 1.29926 1.30303 1.31857 1.33543 1.47876 1.78398</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 85.68 degrees.</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">Linear search not attempted -- first point.</array>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000013 0.000004 0.005782 0.001581</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.509399e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="59">2 3 4 5 6 8 9 10 12 13 14 17 25 26 27 28 29 30 32 34 38 39 40 41 51 52 53 54 56 58 22 23 43 42 7 11 15 16 18 19 20 21 31 33 35 36 37 44 45 46 47 48 49 50 55 57 59 60 61</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31G*</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">1 24</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">19</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">30.2200000 13.1900000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">355.77015800 70.86535700</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">33.1300000 13.2200000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">233.89197600 53.94729900</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">38.4200000 13.2600000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">-31.27216500 -2.74110400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">7</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">G and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">1.0000000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">0.00000000</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">5.0218000 2.5109000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">61.51372100 9.02149300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">4.2814000 2.1407000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">53.87586400 4.62940200</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="2">2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="2">2.8800000 1.4400000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="2">20.84967700 2.96544400</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="2">0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F - G</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="1">2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="1">2.7207000</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="1">-8.16149300</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="1">0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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">61</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</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">-0.0840517010</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Toluene</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.374100</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.238315</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="3">
                        <atomArray>
                           <atom elementType="Cu"
                                 id="a1"
                                 x3="-0.903967"
                                 y3="-1.057789"
                                 z3="0.019957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.363651"
                                 y3="-3.894483"
                                 z3="-0.464811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.646008"
                                 y3="-2.745507"
                                 z3="-0.521032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.788457"
                                 y3="-3.821967"
                                 z3="-0.302069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.259661"
                                 y3="-5.136072"
                                 z3="-0.730048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.355233"
                                 y3="-3.932979"
                                 z3="-0.784115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.134745"
                                 y3="-1.779983"
                                 z3="-0.444992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.565478"
                                 y3="-4.999596"
                                 z3="-0.401564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.553652"
                                 y3="-6.316059"
                                 z3="-0.820082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.664893"
                                 y3="-5.12616"
                                 z3="-0.886948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.432672"
                                 y3="-3.894099"
                                 z3="-0.90285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.963317"
                                 y3="-4.862959"
                                 z3="-0.2430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.907621"
                                 y3="-6.249897"
                                 z3="-0.662299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.646096"
                                 y3="-2.498569"
                                 z3="0.085853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.066325"
                                 y3="-7.266317"
                                 z3="-1.01855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.188261"
                                 y3="-6.056643"
                                 z3="-1.08945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.500668"
                                 y3="-3.613145"
                                 z3="-0.002933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.599431"
                                 y3="-5.74114"
                                 z3="-0.31228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.515791"
                                 y3="-7.14716"
                                 z3="-0.733888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.024067"
                                 y3="-1.503115"
                                 z3="0.290086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.568859"
                                 y3="-3.473078"
                                 z3="0.122208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="0.328138"
                                 y3="-2.73427"
                                 z3="-0.362125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-2.328157"
                                 y3="-2.598097"
                                 z3="-0.058384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a24"
                                 x3="-2.387438"
                                 y3="0.538497"
                                 z3="1.226536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.411929"
                                 y3="0.266848"
                                 z3="-0.471835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.401051"
                                 y3="0.926046"
                                 z3="-0.069573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.411589"
                                 y3="1.882944"
                                 z3="0.16508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.063392"
                                 y3="3.176239"
                                 z3="0.632949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.780122"
                                 y3="1.592849"
                                 z3="-0.059556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.045595"
                                 y3="4.134509"
                                 z3="0.851515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.01853"
                                 y3="3.412301"
                                 z3="0.801845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.753504"
                                 y3="2.559946"
                                 z3="0.165929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.059119"
                                 y3="0.606673"
                                 z3="-0.420525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.393825"
                                 y3="3.834251"
                                 z3="0.621464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.756402"
                                 y3="5.124471"
                                 z3="1.194151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.798893"
                                 y3="2.323618"
                                 z3="-0.016462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.158084"
                                 y3="4.587876"
                                 z3="0.791438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-0.207856"
                                 y3="0.915562"
                                 z3="-2.499963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-0.095409"
                                 y3="2.379713"
                                 z3="-2.301835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.579431"
                                 y3="0.303105"
                                 z3="-2.654055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="0.866688"
                                 y3="0.308114"
                                 z3="-3.359176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a42"
                                 x3="0.756265"
                                 y3="3.052373"
                                 z3="-2.890425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a43"
                                 x3="-0.988498"
                                 y3="2.919652"
                                 z3="-1.385671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.010326"
                                 y3="0.56329"
                                 z3="-3.634367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.520468"
                                 y3="-0.793761"
                                 z3="-2.617086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.293355"
                                 y3="0.623106"
                                 z3="-1.889698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.847742"
                                 y3="0.724881"
                                 z3="-3.119857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.896671"
                                 y3="-0.779516"
                                 z3="-3.218642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.680071"
                                 y3="0.50109"
                                 z3="-4.427671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.455371"
                                 y3="2.240418"
                                 z3="-0.793302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-1.017542"
                                 y3="4.229514"
                                 z3="-0.880499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="-1.742845"
                                 y3="4.445658"
                                 z3="0.307637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="-0.368454"
                                 y3="5.317989"
                                 z3="-1.490953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="-1.813053"
                                 y3="5.716117"
                                 z3="0.873354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.23682"
                                 y3="3.605024"
                                 z3="0.78902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="-0.449126"
                                 y3="6.583956"
                                 z3="-0.909241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.204205"
                                 y3="5.156171"
                                 z3="-2.392294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="-1.165954"
                                 y3="6.798206"
                                 z3="0.269877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-2.374531"
                                 y3="5.856932"
                                 z3="1.793711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="0.062095"
                                 y3="7.414001"
                                 z3="-1.391272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-1.217468"
                                 y3="7.789062"
                                 z3="0.712998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a40 a46" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a49" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a43 a51" order="S"/>
                           <bond atomRefs2="a43 a50" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a57" order="S"/>
                           <bond atomRefs2="a54 a58" order="S"/>
                           <bond atomRefs2="a54 a59" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a60" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                        </bondArray>
                        <formula concise="C30H25BrCuN3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">561.7905</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C12H8N2.C10H12NO.C8H5.BrH.Cu/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-8(2)10(12)11-9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;;/h1-8H;3-7,11H,1-2H3;3-7H;1H;/q-2;;;;+3/p-1/rC20H13BrCuN2.C10H12NO/c21-22(13-12-16-6-2-1-3-7-16)23-14-4-8-17-10-11-18-9-5-15-24(22)20(18)19(17)23;1-8(2)10(12)11-9-6-4-3-5-7-9/h1-11,14-15H;3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:6,17,10,12,9,13,3,14,5,8,2,4,22,23;40,41,58,54,56,52,53,38,51,39,43,42;25,26,34,30,32,28,29,27;24;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7);(4,5)(6,7);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;;/rA:61nCuC3C3C3C3C3HC3C3C3HC3C3C3HHC3HHHHNNBrC2C2C3C3C3C3HC3HC3HHHC3C3CCO1NHHHHHHHC3C3C3C3HC3HC3HHH/rB:;;s2;s2;s3;s3;s4;s5;s5s6;s6;s8;s8s9;;s9;s10;s12s14;s12;s13;s14;s17;s1s2s3;s1s4s14;s1;s1;s25;s26;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;;s38;s38;s38;s39;s39;s40;s40;s40;s41;s41;s41;s43;s43;s51;s51;s52;s52;s53;s53;s54s56;s54;s56;s58;/rC:-.904,-1.0578,.02;-.3637,-3.8945,-.4648;1.646,-2.7455,-.521;-1.7885,-3.822,-.3021;.2597,-5.1361,-.73;2.3552,-3.933,-.7841;2.1347,-1.78,-.445;-2.5655,-4.9996,-.4016;-.5537,-6.3161,-.8201;1.6649,-5.1262,-.8869;3.4327,-3.8941,-.9029;-3.9633,-4.863,-.243;-1.9076,-6.2499,-.6623;-3.6461,-2.4986,.0859;-.0663,-7.2663,-1.0186;2.1883,-6.0566,-1.0895;-4.5007,-3.6131,-.0029;-4.5994,-5.7411,-.3123;-2.5158,-7.1472,-.7339;-4.0241,-1.5031,.2901;-5.5689,-3.4731,.1222;.3281,-2.7343,-.3621;-2.3282,-2.5981,-.0584;-2.3874,.5385,1.2265;.4119,.2668,-.4718;1.4011,.926,-.0696;2.4116,1.8829,.1651;2.0634,3.1762,.6329;3.7801,1.5928,-.0596;3.0456,4.1345,.8515;1.0185,3.4123,.8018;4.7535,2.5599,.1659;4.0591,.6067,-.4205;4.3938,3.8343,.6215;2.7564,5.1245,1.1942;5.7989,2.3236,-.0165;5.1581,4.5879,.7914;-.2079,.9156,-2.5;-.0954,2.3797,-2.3018;-1.5794,.3031,-2.6541;.8667,.3081,-3.3592;.7563,3.0524,-2.8904;-.9885,2.9197,-1.3857;-2.0103,.5633,-3.6344;-1.5205,-.7938,-2.6171;-2.2934,.6231,-1.8897;1.8477,.7249,-3.1199;.8967,-.7795,-3.2186;.6801,.5011,-4.4277;-1.4554,2.2404,-.7933;-1.0175,4.2295,-.8805;-1.7428,4.4457,.3076;-.3685,5.318,-1.491;-1.8131,5.7161,.8734;-2.2368,3.605,.789;-.4491,6.584,-.9092;.2042,5.1562,-2.3923;-1.166,6.7982,.2699;-2.3745,5.8569,1.7937;.0621,7.414,-1.3913;-1.2175,7.7891,.713;/R:/0/N:34,30,32,6,17,28,29,10,12,9,13,26,25,3,14,27,5,8,2,4,24,1,22,23;40,41,58,54,56,52,53,38,51,39,43,42/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)(19,20)(23,24);(1,2)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4;3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1578881 0.0626879 0.0517117</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   590   590   590   590   590 MxSgAt=    61 MxSgA2=    61.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</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">-1601.25638771482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1603.36716461923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.110776904407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1600.88497753964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.482187079595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1604.65698468020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.772007140569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.82337640312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.166391722914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.18805244931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.364676046189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.36829538539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180242936083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.52845244371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160157058320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.54751310032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019060656610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.55903495199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011521851668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56021168305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001176731065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56045313466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241451607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56056447483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111340172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56060730979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042834953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062271606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015406274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062637858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003662517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062732289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000944313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062761362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062773028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062779535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062780830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062781071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062781118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062781142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062781147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062781144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1608.56062781140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1608.56062781</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.522220354533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.159065452260e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.542613573384e+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">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     1148392 IEndB=     1148392 NGot=   805306368 MDV=   804547327</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   804547327 LenY=   804174617</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0304</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    61.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     62 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   2.3741, EpsInf=   2.2383)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-07 RMS, and 1.0D-06 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=     805304608 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Generate precomputed XC quadrature information.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 940000000 NMat=  72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   186 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  0 Test12= 1.15D-11 1.00D-08 XBig12= 1.78D+03 1.66D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">186 vectors produced by pass  1 Test12= 1.15D-11 1.00D-08 XBig12= 2.86D+02 4.57D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  2 Test12= 1.15D-11 1.00D-08 XBig12= 6.46D+00 3.02D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  3 Test12= 1.15D-11 1.00D-08 XBig12= 6.54D-02 2.68D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">183 vectors produced by pass  4 Test12= 1.15D-11 1.00D-08 XBig12= 4.47D-04 1.37D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">153 vectors produced by pass  5 Test12= 1.15D-11 1.00D-08 XBig12= 2.14D-06 9.82D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">40 vectors produced by pass  6 Test12= 1.15D-11 1.00D-08 XBig12= 8.63D-09 5.03D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.15D-11 1.00D-08 XBig12= 3.46D-11 3.00D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 1.15D-11 1.00D-08 XBig12= 1.98D-13 4.35D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1120 with   186 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations    1 to     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      524.42 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">597.958 87.456 682.647 -30.204 76.244 292.653</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">824.273 89.268 806.846 -52.724 105.562 423.053</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">Cu C C C C C H C C C H C C C H H C H H H H N N Br C C C C C C H C H C H H H C C C C O N H H H H H H H C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">63 13 13 13 13 13 1 13 13 13 1 13 13 13 1 1 13 1 1 1 1 14 14 79 13 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 17 14 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.00007 -0.00204 -0.00241 -0.00148 0.00229 0.00292 0.00087 0.00043 0.00029 -0.00053 0.00026 0.00015 0.00029 -0.00044 0.00018 0.00004 0.00165 -0.00002 0.00007 0.00060 0.00013 0.11309 0.05368 -0.00001 0.14552 0.06579 -0.01797 0.01882 0.01828 -0.01179 -0.00188 -0.01223 -0.00189 0.01952 0.00085 0.00082 -0.00217 0.15699 -0.01335 -0.01562 -0.01598 0.01689 0.00105 0.01277 0.00291 0.00241 0.00192 0.00326 0.01224 -0.00008 -0.00176 0.00117 0.00080 -0.00076 -0.00011 -0.00076 -0.00008 0.00115 0.00005 0.00005 -0.00013</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.04080 -1.14897 -1.35526 -0.83300 1.28511 1.64310 1.94761 0.23989 0.16045 -0.29797 0.58793 0.08325 0.16557 -0.24953 0.40909 0.09985 0.92619 -0.05338 0.15691 1.34004 0.30059 18.27072 8.67287 -0.00289 81.79760 36.97784 -10.10318 10.57789 10.27614 -6.62750 -4.19962 -6.87618 -4.22284 10.97457 1.91063 1.83938 -4.84250 88.24152 -7.50140 -8.77717 -8.98361 -5.11986 0.17036 28.53180 6.51100 5.38394 4.29982 7.28607 27.35539 -0.18922 -0.98688 0.65954 0.45185 -0.42969 -0.25000 -0.42683 -0.18754 0.64688 0.10681 0.11612 -0.28204</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.01456 -0.40998 -0.48359 -0.29723 0.45856 0.58630 0.69495 0.08560 0.05725 -0.10632 0.20979 0.02971 0.05908 -0.08904 0.14597 0.03563 0.33049 -0.01905 0.05599 0.47816 0.10726 6.51945 3.09470 -0.00103 29.18742 13.19461 -3.60507 3.77445 3.66678 -2.36486 -1.49853 -2.45359 -1.50682 3.91600 0.68176 0.65634 -1.72792 31.48677 -2.67669 -3.13191 -3.20558 -1.82689 0.06079 10.18086 2.32328 1.92112 1.53428 2.59985 9.76108 -0.06752 -0.35214 0.23534 0.16123 -0.15332 -0.08921 -0.15230 -0.06692 0.23082 0.03811 0.04143 -0.10064</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.01361 -0.38325 -0.45207 -0.27786 0.42867 0.54808 0.64965 0.08002 0.05352 -0.09939 0.19611 0.02777 0.05523 -0.08323 0.13646 0.03331 0.30894 -0.01781 0.05234 0.44699 0.10026 6.09446 2.89296 -0.00096 27.28474 12.33448 -3.37006 3.52840 3.42775 -2.21070 -1.40084 -2.29365 -1.40859 3.66072 0.63732 0.61355 -1.61528 29.43420 -2.50220 -2.92775 -2.99661 -1.70780 0.05682 9.51718 2.17183 1.79589 1.43426 2.43037 9.12478 -0.06312 -0.32919 0.22000 0.15072 -0.14333 -0.08339 -0.14237 -0.06256 0.21578 0.03563 0.03873 -0.09408</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">1.092965 -0.001326 0.011847 -0.000549 -0.004002 -0.000947 0.005441 -0.000888 -0.000719 0.000920 0.001321 -0.000402 -0.001523 0.008009 -0.000689 -0.000286 0.001697 0.000090 -0.000530 0.006782 0.001598 -0.040260 -0.004284 0.009148 0.096732 -0.198365 0.038437 -0.061899 -0.057828 0.029197 0.004624 0.025792 -0.000789 -0.067329 0.002409 0.000032 0.000561 -0.270115 -0.001083 0.006652 -0.000955 0.022177 0.006171 0.004655 -0.002895 0.008834 0.006835 -0.002844 -0.002675 -0.001556 -0.003950 0.002867 0.003603 -0.002383 -0.000815 -0.002557 -0.002266 0.003326 -0.000532 -0.000749 -0.000637</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">1.332894 0.012529 0.000573 0.009693 0.006040 0.002535 0.000865 0.004536 0.003159 0.003957 0.000395 0.000656 0.001895 -0.002011 0.001492 0.001241 0.001008 0.000767 0.001285 -0.002615 -0.000302 0.104264 0.047319 -0.007906 0.046623 -0.092459 0.020122 -0.045422 -0.043441 0.018974 -0.002206 0.021636 0.003266 -0.049767 -0.000280 0.001997 0.000879 -0.216230 0.001671 -0.007472 -0.006275 -0.132263 -0.012255 -0.005524 -0.001414 -0.006200 -0.007160 0.001330 -0.004981 0.003445 0.005712 -0.000723 -0.000040 0.003060 0.002539 0.003140 0.003712 -0.002278 0.001156 0.001410 0.001336</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">-2.425859 -0.011203 -0.012420 -0.009144 -0.002038 -0.001589 -0.006307 -0.003648 -0.002440 -0.004878 -0.001716 -0.000255 -0.000372 -0.005998 -0.000803 -0.000955 -0.002705 -0.000857 -0.000755 -0.004167 -0.001296 -0.064004 -0.043035 -0.001242 -0.143355 0.290824 -0.058560 0.107321 0.101270 -0.048171 -0.002418 -0.047428 -0.002478 0.117095 -0.002128 -0.002029 -0.001440 0.486345 -0.000588 0.000820 0.007231 0.110086 0.006083 0.000868 0.004310 -0.002633 0.000325 0.001514 0.007656 -0.001889 -0.001762 -0.002145 -0.003563 -0.000678 -0.001724 -0.000583 -0.001447 -0.001048 -0.000624 -0.000660 -0.000699</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">0.746410 0.006433 -0.005020 -0.000920 -0.003194 -0.005965 -0.003935 0.003174 0.000852 -0.001816 -0.001912 0.002157 0.000287 0.005366 -0.000146 -0.000878 0.004373 0.001264 0.000671 0.002348 0.001445 -0.108696 0.070593 -0.021806 0.130111 -0.024069 0.013338 -0.002152 -0.003855 0.006113 -0.002524 0.005326 -0.003916 -0.002245 0.002398 0.001817 0.010042 -0.084161 0.015626 0.006102 -0.004860 0.084997 -0.012984 0.003193 0.008379 -0.000469 -0.001690 -0.006173 -0.002202 -0.004298 -0.000710 -0.003748 -0.002600 0.000082 -0.001224 0.000277 -0.000539 -0.002347 -0.000579 -0.000209 -0.000440</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">-1.224806 0.002170 -0.006960 0.001147 -0.000908 0.000291 -0.000827 -0.000087 0.000016 -0.001149 -0.000391 -0.000210 0.000259 -0.003302 -0.000028 -0.000212 0.000268 -0.000032 0.000048 -0.001312 -0.000211 -0.024048 0.005590 -0.027756 -0.047003 0.049463 0.002588 0.016225 0.017013 -0.006901 -0.001607 -0.006209 -0.000992 0.020352 0.000479 0.000615 0.003337 0.230256 0.015627 0.009049 -0.010690 0.209375 0.032529 0.007586 0.005357 0.001561 -0.006969 -0.005278 -0.005657 -0.004962 -0.003797 0.004212 0.003843 -0.002474 -0.001375 -0.002144 0.000068 0.005537 -0.000353 -0.000019 0.000140</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">0.391162 0.006503 0.002159 0.000131 0.002789 -0.000977 0.000348 0.000222 0.000776 0.001262 0.000182 -0.000025 -0.000050 -0.001051 0.000232 0.000322 0.000413 -0.000010 0.000135 0.000593 -0.000057 0.044856 0.005020 0.018076 0.020578 -0.204258 0.040410 -0.048156 -0.057276 0.023094 0.001828 0.024987 0.002823 -0.060868 0.000798 0.001334 -0.000159 -0.312329 0.012432 -0.002040 0.005177 0.081307 -0.006298 -0.000820 -0.000009 -0.005734 -0.000107 0.005678 0.002653 0.000559 0.001495 -0.000749 -0.000701 0.001197 0.000637 0.000757 -0.000485 -0.000774 0.000701 0.000057 0.000661</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3148 -0.1424 0.9384 -0.6217 0.7161 0.3172 0.7172 0.6833 -0.1369</matrix>
                     <vector3 dictRef="g:coupling.au">-2.896 0.8581 2.0379</vector3>
                     <vector3 dictRef="g:coupling.mhz">-410.026 121.492 288.534</vector3>
                     <vector3 dictRef="g:coupling.g">-146.307 43.351 102.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-136.77 40.525 96.245</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Cu</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">63</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0512 -0.2353 0.9706 0.9349 -0.353 -0.0363 0.3512 0.9055 0.2381</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0038 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.73 -0.515 2.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.617 -0.184 0.801</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.577 -0.172 0.749</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2464 -0.0572 0.9675 0.3414 0.9394 -0.0314 0.907 -0.3381 -0.251</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0143 -0.0013 0.0156</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.922 -0.178 2.099</vector3>
                     <vector3 dictRef="g:coupling.g">-0.686 -0.063 0.749</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.641 -0.059 0.7</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1314 -0.0132 0.9912 0.9874 0.0876 0.132 -0.0886 0.9961 0.0015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -5.0E-4 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.248 -0.064 1.312</vector3>
                     <vector3 dictRef="g:coupling.g">-0.445 -0.023 0.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.416 -0.021 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9622 0.2692 0.0424 0.0376 -0.2852 0.9577 -0.2699 0.9199 0.2845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0029 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.39 1.052</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.139 0.375</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.13 0.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7923 0.603 0.0927 -0.1398 0.0316 0.9897 -0.5939 0.7971 -0.1094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0017 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.732 -0.223 0.954</vector3>
                     <vector3 dictRef="g:coupling.g">-0.261 -0.08 0.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.244 -0.074 0.318</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0658 -0.0121 0.9978 0.4967 0.8677 -0.0222 0.8654 -0.497 -0.0632</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0014 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.396 -0.745 4.141</vector3>
                     <vector3 dictRef="g:coupling.g">-1.212 -0.266 1.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.133 -0.249 1.381</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1101 -0.0694 0.9915 0.9017 -0.4127 -0.129 0.4182 0.9082 0.0171</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0023 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.493 -0.312 0.805</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.111 0.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.104 0.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0581 -0.143 0.988 0.9781 -0.1898 -0.085 0.1997 0.9713 0.1289</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -9.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.342 -0.119 0.461</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.042 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.04 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1535 -0.1051 0.9826 0.8884 0.45 -0.0906 -0.4326 0.8868 0.1624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 1.0E-4 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.697 0.016 0.681</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 0.006 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 0.005 0.227</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1615 0.0596 0.9851 0.5994 0.787 -0.1459 0.784 -0.614 -0.0913</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.944 -0.584 1.528</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.208 0.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.195 0.51</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7859 -0.613 0.0806 -0.0281 0.0948 0.9951 0.6177 0.7843 -0.0573</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -3.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.283 -0.034 0.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.101 -0.012 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.011 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9745 -0.083 -0.2085 0.2088 -0.0049 0.9779 0.0822 0.9965 -0.0126</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -3.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.215 -0.043 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.015 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.014 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2362 -0.0522 0.9703 -0.3646 0.9209 0.1383 0.9007 0.3864 -0.1984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0043 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.905 -0.576 1.481</vector3>
                     <vector3 dictRef="g:coupling.g">-0.323 -0.206 0.529</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.302 -0.192 0.494</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1028 -0.0925 0.9904 0.9925 0.0763 -0.0959 -0.0667 0.9928 0.0997</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.372 0.814</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.133 0.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.124 0.271</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2158 -0.0552 0.9749 0.8845 0.434 -0.1712 -0.4137 0.8992 0.1425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.544 -0.361 0.905</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.129 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.12 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6274 0.7051 -0.3305 -0.2638 0.2068 0.9421 0.7326 0.6783 0.0563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0027 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.413 -0.361 0.774</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.129 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.12 0.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6951 -0.5269 0.4892 -0.3824 0.3052 0.8721 0.6088 0.7933 -0.0107</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.475 -0.451 0.927</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.161 0.331</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.151 0.309</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2567 0.0205 0.9663 0.9146 -0.3181 0.2497 0.3125 0.9478 0.0629</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.408 -0.4 0.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.143 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.133 0.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1907 -0.4501 0.8724 -0.1482 0.8653 0.4788 0.9704 0.2206 -0.0984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0027 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.54 -1.435 3.974</vector3>
                     <vector3 dictRef="g:coupling.g">-0.906 -0.512 1.418</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.847 -0.479 1.326</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1472 -0.1542 0.977 -0.4533 0.8674 0.2052 0.8791 0.4731 -0.0578</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.704 -0.571 1.275</vector3>
                     <vector3 dictRef="g:coupling.g">-0.251 -0.204 0.455</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.235 -0.191 0.425</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8814 0.4724 2.0E-4 0.0989 -0.1848 0.9778 -0.4619 0.8618 0.2096</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0985 -0.0749 0.1734</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.8 -2.889 6.689</vector3>
                     <vector3 dictRef="g:coupling.g">-1.356 -1.031 2.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.267 -0.964 2.231</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8134 -0.5593 -0.1598 0.1016 -0.134 0.9858 0.5727 0.8181 0.0522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0539 -0.0431 0.0971</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.08 -1.664 3.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.742 -0.594 1.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.694 -0.555 1.249</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6425 0.0098 0.7662 0.3465 0.8881 -0.3019 0.6835 -0.4595 -0.5672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0243 -0.0226 0.0468</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.258 -3.026 6.283</vector3>
                     <vector3 dictRef="g:coupling.g">-1.162 -1.08 2.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.087 -1.009 2.096</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Br</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">79</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3001 -0.2734 0.9139 -0.5538 0.7301 0.4003 0.7766 0.6263 -0.0677</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1649 -0.0408 0.2057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.134 -5.475 27.609</vector3>
                     <vector3 dictRef="g:coupling.g">-7.898 -1.954 9.852</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.383 -1.826 9.209</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9901 0.1336 -0.0438 -0.1047 0.9085 0.4046 0.0939 -0.396 0.9135</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2038 -0.1806 0.3844</vector3>
                     <vector3 dictRef="g:coupling.mhz">-27.348 -24.241 51.59</vector3>
                     <vector3 dictRef="g:coupling.g">-9.759 -8.65 18.408</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.122 -8.086 17.208</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0249 -0.3914 0.9199 0.689 -0.66 -0.2995 0.7243 0.6412 0.2533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0757 0.0245 0.0511</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.156 3.292 6.864</vector3>
                     <vector3 dictRef="g:coupling.g">-3.624 1.175 2.449</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.388 1.098 2.29</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9005 -0.3891 -0.1941 0.426 0.8791 0.214 0.0874 -0.2754 0.9573</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0645 -0.0582 0.1227</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.651 -7.808 16.459</vector3>
                     <vector3 dictRef="g:coupling.g">-3.087 -2.786 5.873</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.886 -2.605 5.49</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3812 0.8608 0.3372 0.9195 0.3908 0.0421 0.0955 -0.3261 0.9405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0642 -0.0587 0.1229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.611 -7.875 16.486</vector3>
                     <vector3 dictRef="g:coupling.g">-3.073 -2.81 5.883</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.872 -2.627 5.499</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0982 -0.2996 0.949 -0.5183 0.7987 0.3058 0.8496 0.5218 0.0769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0562 0.0238 0.0323</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.538 3.2 4.338</vector3>
                     <vector3 dictRef="g:coupling.g">-2.69 1.142 1.548</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.515 1.067 1.447</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0863 0.7319 -0.676 0.407 0.5934 0.6944 0.9093 -0.3351 -0.2467</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0018 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.237 -0.96 3.196</vector3>
                     <vector3 dictRef="g:coupling.g">-0.798 -0.342 1.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.746 -0.32 1.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0918 -0.31 0.9463 0.8502 -0.4703 -0.2365 0.5183 0.8263 0.2204</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0562 0.0246 0.0316</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.544 3.298 4.246</vector3>
                     <vector3 dictRef="g:coupling.g">-2.692 1.177 1.515</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.516 1.1 1.416</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.42 -0.5219 0.7425 0.7717 0.2252 0.5948 -0.4776 0.8228 0.3082</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0027 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.081 -1.438 3.52</vector3>
                     <vector3 dictRef="g:coupling.g">-0.743 -0.513 1.256</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.694 -0.48 1.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6897 -0.6653 -0.286 0.7176 0.6807 0.1471 0.0968 -0.3067 0.9469</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0736 -0.0653 0.1389</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.877 -8.761 18.638</vector3>
                     <vector3 dictRef="g:coupling.g">-3.524 -3.126 6.65</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.294 -2.922 6.217</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.148 -0.4751 0.8674 -0.5063 0.7171 0.4791 0.8496 0.51 0.1344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.325 -0.768 2.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.473 -0.274 0.747</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.442 -0.256 0.698</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0382 -0.2737 0.9611 0.8724 -0.4782 -0.1015 0.4873 0.8345 0.257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.298 -0.552 1.851</vector3>
                     <vector3 dictRef="g:coupling.g">-0.463 -0.197 0.66</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.433 -0.184 0.617</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7042 -0.6505 -0.2845 0.0793 -0.3262 0.942 0.7055 0.6859 0.1781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0101 -0.0011 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.369 -0.589 5.958</vector3>
                     <vector3 dictRef="g:coupling.g">-1.916 -0.21 2.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.791 -0.196 1.987</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6326 0.6489 0.4227 0.7321 0.6791 0.0532 0.2525 -0.3432 0.9047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3377 -0.3314 0.6691</vector3>
                     <vector3 dictRef="g:coupling.mhz">-45.31 -44.476 89.786</vector3>
                     <vector3 dictRef="g:coupling.g">-16.168 -15.87 32.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.114 -14.836 29.949</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7997 -0.3293 -0.502 -0.1117 0.74 -0.6632 0.5899 0.5865 0.555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0173 -0.0118 0.0292</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.325 -1.587 3.912</vector3>
                     <vector3 dictRef="g:coupling.g">-0.83 -0.566 1.396</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.776 -0.529 1.305</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4592 0.7727 0.4383 -0.3361 -0.6078 0.7194 0.8223 0.183 0.5388</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0017 0.0139</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.645 -0.226 1.87</vector3>
                     <vector3 dictRef="g:coupling.g">-0.587 -0.081 0.667</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.549 -0.075 0.624</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6829 0.6959 0.2224 -0.4783 0.656 -0.5839 -0.5522 0.2924 0.7807</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0073 0.0167</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.26 -0.985 2.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 -0.351 0.801</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.42 -0.329 0.749</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.535 0.8299 0.1581 -0.5784 -0.4962 0.6475 0.6158 0.2549 0.7455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1716 -0.1393 0.3108</vector3>
                     <vector3 dictRef="g:coupling.mhz">12.414 10.078 -22.492</vector3>
                     <vector3 dictRef="g:coupling.g">4.43 3.596 -8.026</vector3>
                     <vector3 dictRef="g:coupling.ten">4.141 3.362 -7.503</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.712 0.3389 -0.615 -0.0776 0.9085 0.4107 0.6979 -0.2447 0.6731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0281 -0.014 0.0421</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.084 -0.54 1.624</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.193 0.579</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.18 0.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4685 0.7492 0.4682 -0.3866 -0.6504 0.6538 0.7944 0.1253 0.5943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0028 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.286 -1.495 5.781</vector3>
                     <vector3 dictRef="g:coupling.g">-1.529 -0.533 2.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.43 -0.499 1.928</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7472 -0.615 -0.252 -0.2771 -0.6329 0.723 0.6041 0.4704 0.6433</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0116 0.0023 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.188 1.208 4.98</vector3>
                     <vector3 dictRef="g:coupling.g">-2.208 0.431 1.777</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.064 0.403 1.661</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0287 0.8028 0.5956 -0.1984 -0.5886 0.7837 0.9797 -0.0957 0.1762</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 0.0013 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.569 0.682 4.887</vector3>
                     <vector3 dictRef="g:coupling.g">-1.987 0.243 1.744</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.858 0.227 1.63</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2081 0.958 0.1972 0.4947 -0.2771 0.8237 0.8438 -0.0739 -0.5316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0038 0.0114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.028 -2.04 6.068</vector3>
                     <vector3 dictRef="g:coupling.g">-1.437 -0.728 2.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.344 -0.681 2.024</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8592 0.4668 0.2095 0.1518 -0.6236 0.7668 -0.4886 0.6271 0.6067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0041 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.993 -2.214 6.207</vector3>
                     <vector3 dictRef="g:coupling.g">-1.425 -0.79 2.215</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.332 -0.738 2.07</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6186 0.779 0.1021 0.6727 -0.5923 0.4435 -0.406 0.2057 0.8904</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0045 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.405 -2.383 5.788</vector3>
                     <vector3 dictRef="g:coupling.g">-1.215 -0.85 2.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.136 -0.795 1.931</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7298 0.257 0.6335 -0.3717 -0.6286 0.6832 -0.5738 0.734 0.3632</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 3.0E-4 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.936 0.158 3.779</vector3>
                     <vector3 dictRef="g:coupling.g">-1.405 0.056 1.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.313 0.053 1.26</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7954 -0.0272 0.6055 -0.5842 -0.3006 0.7539 -0.1615 0.9534 0.255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 6.0E-4 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.915 0.078 0.836</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 0.028 0.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.305 0.026 0.279</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.568 -0.3671 0.7366 0.168 0.8244 0.5404 0.8057 -0.4307 0.4066</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.002 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.674 -0.265 0.939</vector3>
                     <vector3 dictRef="g:coupling.g">-0.24 -0.095 0.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.225 -0.089 0.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4172 -0.0862 0.9047 0.3166 0.9194 0.2336 0.8519 -0.3839 0.3563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0011 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.707 -0.149 0.856</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.053 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 -0.05 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7987 -0.1063 0.5923 -0.5871 -0.3539 0.7281 -0.1322 0.9292 0.345</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 7.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.567 0.099 0.469</vector3>
                     <vector3 dictRef="g:coupling.g">-0.202 0.035 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.189 0.033 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6015 0.0434 0.7977 0.7158 0.4141 -0.5623 -0.3547 0.9092 0.218</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -4.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.454 -0.236 1.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.519 -0.084 0.603</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.485 -0.079 0.564</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8336 -0.0903 0.545 -0.5516 -0.1891 0.8124 -0.0297 0.9778 0.2074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 7.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 0.093 0.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 0.033 0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 0.031 0.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9958 0.0867 -0.0301 0.0218 0.095 0.9952 -0.0891 0.9917 -0.0927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0015 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.235 -0.796 2.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.441 -0.284 0.725</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.412 -0.265 0.677</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5844 -0.2862 0.7593 0.0236 0.9293 0.3685 0.8111 -0.2333 0.5363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0026 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.673 -0.355 1.028</vector3>
                     <vector3 dictRef="g:coupling.g">-0.24 -0.127 0.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.225 -0.118 0.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5144 -0.1398 0.8461 0.8043 0.4208 -0.4195 -0.2974 0.8963 0.3289</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.509 -0.347 0.857</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.124 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 -0.116 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9885 0.0914 0.1203 -0.1171 -0.0393 0.9923 -0.0955 0.995 0.0281</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.352 0.764</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.126 0.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.118 0.255</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT74572.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan 29 17:10:25 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-10.26089 -10.25688 -10.25273 -10.25272 -10.23589 -10.23584 -10.23314 -10.23306 -10.22163 -10.22160 -10.22121 -10.22100 -10.20826 -10.19068 -10.18843 -10.17517 -10.17291 -10.17209 -10.16978 -10.16858 -10.16527 -10.16423 -10.16354 -10.16092 -10.15921 -10.15765 -10.15486 -10.15340 -10.15188 -4.60852 -2.92084 -2.91051 -2.87189 -1.00647 -1.00488 -0.97778 -0.91012 -0.88229 -0.84263 -0.84075 -0.83556 -0.82311 -0.78418 -0.78056 -0.77840 -0.76107 -0.73177 -0.72382 -0.72157 -0.71829 -0.69578 -0.68930 -0.67825 -0.67635 -0.67021 -0.63648 -0.62957 -0.60224 -0.59350 -0.58926 -0.58703 -0.57147 -0.57015 -0.54591 -0.52813 -0.52022 -0.51591 -0.51437 -0.50650 -0.49978 -0.47220 -0.46814 -0.46798 -0.46623 -0.45854 -0.45573 -0.45264 -0.44983 -0.43751 -0.43591 -0.43500 -0.42545 -0.42331 -0.42100 -0.41411 -0.41287 -0.40773 -0.40441 -0.39956 -0.39548 -0.39046 -0.38946 -0.38060 -0.37649 -0.37479 -0.37302 -0.36541 -0.36119 -0.35595 -0.35451 -0.34718 -0.34502 -0.34227 -0.33928 -0.33559 -0.33049 -0.33013 -0.32755 -0.32599 -0.32251 -0.31621 -0.30127 -0.29131 -0.28192 -0.27528 -0.26341 -0.24815 -0.24457 -0.24168 -0.24121 -0.23658 -0.23116 -0.22545 -0.21163 -0.19423 -0.13866</array>
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="129">-19.08605 -14.38977 -14.38709 -14.33430 -10.26174 -10.26088 -10.25711 -10.25282 -10.25274 -10.23588 -10.23575 -10.23312 -10.23311 -10.22158 -10.22151 -10.22117 -10.22099 -10.20836 -10.19187 -10.17893 -10.17355 -10.17294 -10.17097 -10.16949 -10.16796 -10.16532 -10.16472 -10.16359 -10.16081 -10.15910 -10.15477 -10.15312 -10.15236 -10.15142 -4.56987 -2.86191 -2.86109 -2.85934 -1.00325 -1.00314 -0.97585 -0.90878 -0.88180 -0.84057 -0.84017 -0.83530 -0.82244 -0.78024 -0.77818 -0.77357 -0.75590 -0.73018 -0.72348 -0.71785 -0.71400 -0.68909 -0.68864 -0.67773 -0.67485 -0.66971 -0.63547 -0.62624 -0.59949 -0.59306 -0.58821 -0.58644 -0.57010 -0.56659 -0.54550 -0.52585 -0.51862 -0.51549 -0.51332 -0.50534 -0.49917 -0.46773 -0.46702 -0.46696 -0.46602 -0.45639 -0.45182 -0.45023 -0.43892 -0.43627 -0.43411 -0.42674 -0.42411 -0.42175 -0.41813 -0.41316 -0.40706 -0.40331 -0.40091 -0.39728 -0.38978 -0.38774 -0.37874 -0.37481 -0.37344 -0.37021 -0.35750 -0.35493 -0.35209 -0.34685 -0.34299 -0.34059 -0.33960 -0.33883 -0.33388 -0.33260 -0.32941 -0.32781 -0.32260 -0.31970 -0.31127 -0.30013 -0.28047 -0.27654 -0.27473 -0.27400 -0.26218 -0.24127 -0.23897 -0.23695 -0.23228 -0.22979 -0.22464 -0.21364 -0.19139</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.80503333e-01 -7.34251229e+00 -4.75774854e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.97958082e+02 8.74555548e+01 6.82647036e+02 -3.02035719e+01 7.62435394e+01 2.92653295e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-386.2222 -0.0038 -0.0023 -0.0013 6.1805 9.3859 14.0040 18.9053 23.2822</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="177">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="177">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="177">-386.2222 18.6626 22.9865 23.8857 28.8427 37.8994 43.4920 53.2287 59.5050 64.6568 73.1209 81.7655 95.9315 101.9538 105.9108 113.3972 125.0002 138.0050 145.1012 155.4070 162.3573 179.9445 198.6907 217.3412 222.5839 227.5907 242.7355 257.7443 260.7701 264.8530 289.4430 305.7549 319.8123 335.5730 356.5612 372.9548 414.9029 417.3198 421.5452 423.8443 431.6127 437.7823 456.4852 492.6651 515.9856 521.7456 526.1551 530.2870 540.1762 562.7131 569.0179 571.0845 582.5909 617.2428 619.8462 633.3989 634.0511 655.4123 666.6197 697.7195 708.8869 736.5929 737.6976 740.9458 745.6945 767.5076 774.0362 788.5233 805.9448 819.6459 840.6609 848.0810 848.3862 852.5277 866.8189 883.2314 889.4947 911.5700 918.1822 918.3374 967.6513 968.2502 980.9647 981.8667 990.4217 991.0491 991.8807 995.4083 995.8303 1007.1691 1010.3981 1011.7764 1012.9808 1014.9184 1051.1510 1056.8645 1061.6301 1083.6726 1085.5928 1112.4537 1118.3188 1122.6573 1133.1724 1170.5420 1177.4204 1185.9698 1193.9548 1195.6262 1206.8327 1221.9418 1240.7514 1245.3179 1250.3388 1258.2918 1259.3009 1286.5182 1295.4140 1323.4598 1328.3170 1355.2017 1358.7276 1364.0639 1373.0055 1373.9350 1388.9282 1428.0127 1442.6882 1457.3315 1459.7159 1469.7452 1482.1207 1482.6428 1495.3954 1497.6941 1505.3947 1518.4749 1525.7301 1531.8994 1542.8664 1547.8677 1564.4800 1585.5690 1607.0612 1630.1480 1634.9795 1642.5635 1652.1429 1658.0861 1663.5175 1674.0647 1720.2813 1980.8584 3002.5824 3008.0272 3052.0831 3074.0600 3126.1979 3145.6900 3179.3638 3181.9568 3186.6306 3193.1896 3196.6052 3199.6963 3202.4115 3207.3988 3208.5645 3209.5004 3211.3094 3216.3221 3228.7927 3229.2024 3234.2088 3239.5486 3240.0714 3279.3749 3548.1052</array>
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