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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-N253</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MUMA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">TS disp with factor 0.5.</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-May-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">30-Nov-2015</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">240</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">240</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H45F5FeN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H45F5FeN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">uwb97xd/gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pseudo=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=xqc</scalar>
               </parameter>
            </parameterList>
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               <formula concise="C28H45F5FeN2O"/>
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               <formula convention="iupac:inchi"
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               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=FeTMP2-fix-scan-ts-disp-bb-NITHF.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq uwb97xd/gen pseudo=read scf=xqc</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-58,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-58,82=7,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">TS disp with factor 0.5.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">56 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 19 19 19 19 19 16 12 1 1 12 1 1 12 1 1 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /ichec/packages/gaussian/09e01/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 56 58 58 58 59 60 60 61 61 62 62 63 70 70 71 71 71 74 74 74 77 77 77 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 59 3 4 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 72 31 32 64 33 36 38 34 37 39 35 40 42 35 41 43 44 45 46 48 50 47 49 51 52 54 56 53 55 57 78 59 63 69 60 61 68 62 67 63 66 65 71 74 72 73 77 75 76 80 78 79 80 81 82</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="85">1.8976 2.1028 1.4791 1.475 1.5443 1.5361 1.5462 1.5412 1.5317 1.5478 1.5233 1.0984 1.0968 1.5244 1.0986 1.0969 1.0955 1.0966 1.0948 1.0967 1.0939 1.0947 1.0984 1.0944 1.0957 1.0904 1.0944 1.0959 1.0902 1.093 1.1346 1.5063 1.5092 1.0231 1.5404 1.5308 1.5315 1.5397 1.5324 1.5314 1.525 1.0989 1.0953 1.5264 1.0992 1.0953 1.0942 1.096 1.0936 1.0933 1.0937 1.0937 1.0945 1.095 1.094 1.0899 1.0948 1.0939 1.0899 1.0893 1.8195 1.3834 1.3883 1.3578 1.3811 1.3888 1.3629 1.3892 1.3388 1.3899 1.335 1.3379 1.4338 1.4373 1.098 1.0927 1.524 1.0968 1.0938 1.5255 1.092 1.0949 1.5331 1.0919 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="162">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">2 1 1 3 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 6 31 31 32 30 30 30 33 33 36 30 30 30 34 34 37 31 31 31 35 35 40 32 32 32 35 35 41 33 33 33 34 34 44 31 31 31 46 46 48 32 32 32 47 47 49 31 31 31 52 52 54 32 32 32 53 53 55 38 59 59 63 1 1 58 59 59 61 60 60 62 61 61 63 58 58 62 71 70 70 70 72 72 73 13 70 70 70 75 75 76 71 71 71 78 78 79 56 74 74 74 77 77 81</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 56 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 70 71 71 71 71 71 71 72 74 74 74 74 74 74 77 77 77 77 77 77 78 80 80 80 80 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">59 3 4 4 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 72 32 64 64 33 36 38 36 38 38 34 37 39 37 39 39 35 40 42 40 42 42 35 41 43 41 43 43 34 44 45 44 45 45 46 48 50 48 50 50 47 49 51 49 51 51 52 54 56 54 56 56 53 55 57 55 57 57 78 63 69 69 58 60 60 61 68 68 62 67 67 63 66 66 62 65 65 74 72 73 77 73 77 77 71 75 76 80 76 80 80 78 79 80 79 80 80 77 77 81 82 81 82 82</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="162">124.1255 118.3327 121.1391 117.7188 110.9965 108.875 112.9484 106.4879 110.6314 106.5813 110.9324 107.8584 113.6 108.1783 109.9226 106.0774 113.5406 107.9119 109.0809 108.2627 110.8175 106.9758 112.143 108.3013 109.3183 108.9031 110.7482 107.2751 109.3713 110.0038 110.5649 110.2863 110.4063 106.1725 110.1995 112.2186 110.3661 107.0712 107.6334 109.1945 110.9693 110.2454 111.1375 106.8792 108.1924 109.2947 110.3562 113.0126 109.6604 107.3099 108.4484 107.9125 110.1902 113.0112 110.0141 107.0608 108.5976 107.8214 122.883 118.3017 104.1077 103.6356 110.8057 106.3479 111.0503 108.3807 112.039 107.9741 110.0875 106.6343 112.3363 109.336 110.2775 108.0469 113.7176 108.179 108.6382 108.3988 111.0538 106.572 112.7384 108.7404 108.5915 108.9269 110.9501 106.6928 109.6196 109.8136 110.5636 109.9571 110.6231 106.2134 109.8155 111.1975 111.8137 107.4653 108.1383 108.261 109.6337 111.4942 111.7552 107.9606 108.0705 107.7866 109.0838 113.4253 110.2996 107.4249 107.8472 108.5779 108.7717 113.4039 111.1231 107.1442 108.0186 108.1755 130.531 124.1854 119.2634 116.545 119.0835 126.2394 114.6249 124.2947 119.3832 116.3163 118.6089 121.7094 119.6812 119.6171 120.1743 120.2071 118.6637 121.7505 119.5851 111.3066 108.6487 107.6221 104.9143 108.9181 111.5905 114.8554 118.7014 107.9787 107.4515 105.1775 109.335 111.9159 114.6123 112.3953 110.3822 101.8315 108.3584 113.3185 110.4653 104.4024 102.1828 112.3716 110.3594 113.3445 110.2744 108.2339</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="243">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="243">59 59 2 2 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 4 7 15 6 32 32 32 64 64 64 31 31 31 64 64 64 30 30 30 36 36 36 38 38 38 30 30 30 33 33 33 38 38 38 30 30 30 33 33 33 36 36 36 30 30 30 37 37 37 39 39 39 30 30 30 34 34 34 39 39 39 30 30 30 34 34 34 37 37 37 31 31 31 40 40 40 42 42 42 32 32 32 41 41 41 43 43 43 31 52 54 38 63 63 69 69 59 59 69 69 1 1 58 58 59 59 68 68 60 60 67 67 61 61 66 66 74 74 74 71 71 71 70 73 77 70 70 70 72 72 72 73 73 73 70 70 70 75 75 75 76 76 76 71 79 80 71 71 71 78 78 78 79 79 79</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="243">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 13 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 56 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 62 62 62 62 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 71 71 71 74 74 74 74 74 74 74 74 74 77 77 77 77 77 77 77 77 77 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="243">2 2 59 59 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 72 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 56 56 56 78 59 59 59 59 63 63 63 63 60 60 60 60 61 61 61 61 62 62 62 62 63 63 63 63 71 71 71 74 74 74 72 72 72 77 77 77 77 77 77 77 77 77 80 80 80 80 80 80 80 80 80 78 78 78 80 80 80 80 80 80 80 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="243">3 4 58 60 5 8 10 5 8 10 6 9 11 6 9 11 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 72 72 72 71 33 36 38 33 36 38 34 37 39 34 37 39 35 40 42 35 40 42 35 40 42 46 48 50 46 48 50 46 48 50 52 54 56 52 54 56 52 54 56 35 41 43 35 41 43 35 41 43 47 49 51 47 49 51 47 49 51 53 55 57 53 55 57 53 55 57 34 44 45 34 44 45 34 44 45 33 44 45 33 44 45 33 44 45 78 78 78 77 1 60 1 60 62 65 62 65 61 68 61 68 62 67 62 67 63 66 63 66 58 65 58 65 72 73 77 75 76 80 13 13 13 78 79 80 78 79 80 78 79 80 77 81 82 77 81 82 77 81 82 56 56 56 74 81 82 74 81 82 74 81 82</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="243">50.0761 -110.5113 63.8161 -113.406 151.3197 34.4162 -83.7658 -47.4254 -164.3289 77.4891 -149.6964 -31.3911 85.8845 49.6014 167.9068 -74.8176 49.2622 -70.7409 173.3794 167.6196 47.6164 -68.2632 -76.948 163.0489 47.1692 179.0949 -61.6846 60.352 59.3522 178.5727 -59.3907 -58.7821 60.4384 -177.525 168.7911 -71.0509 49.3859 -66.0963 54.0618 174.4986 49.2778 169.4358 -70.1274 -53.0479 67.1501 -176.2738 -171.1592 -50.9612 65.6149 73.4334 -166.3685 -49.7924 -173.898 67.8873 -53.4575 -53.8408 -172.0554 66.5998 64.0564 -54.1582 -175.503 -165.6189 74.6588 -45.9105 69.4187 -50.3036 -170.8728 -47.3121 -167.0345 72.3963 -54.4817 -175.7542 67.2986 65.3222 -55.9503 -172.8975 -177.6517 61.0758 -55.8714 56.0434 177.1447 -65.8324 -63.8041 57.2972 174.3201 178.4609 -60.4378 56.5851 176.9263 -60.8726 59.0375 168.4668 -45.5117 -163.0923 79.6832 68.782 -48.7987 -166.0232 47.3973 165.9006 -75.9152 -67.1532 51.3502 169.5344 48.7519 -71.7207 172.9656 165.0825 44.6099 -70.7038 -75.8838 163.6437 48.33 177.9698 -63.2199 57.927 58.7912 177.6016 -61.2516 -62.7759 56.0345 177.1813 171.1781 -69.1372 52.9 -64.322 55.3627 177.3999 54.9511 174.6358 -63.327 -52.4275 68.4745 -175.7948 -169.2578 -48.3558 67.3749 72.0795 -167.0185 -51.2878 -173.8584 66.6463 -54.0596 -54.8642 -174.3596 64.9346 65.1769 -54.3184 -175.0243 -166.0619 74.837 -47.2757 70.7322 -48.369 -170.4817 -48.7155 -167.8167 70.0706 -55.6458 -176.5488 66.5698 64.703 -56.2 -173.0814 -178.545 60.552 -56.3294 57.5158 178.332 -64.6643 -63.2797 57.5365 174.5403 179.5627 -59.6211 57.3827 -176.5461 64.4202 -51.6906 -84.6117 -176.7554 0.7802 4.1808 -178.2836 -0.3139 179.9813 178.7731 -0.9317 176.6498 -4.262 -0.6798 178.4083 0.117 179.8752 -178.9966 0.7616 0.4017 179.9499 -179.3615 0.1867 -0.3095 179.4018 -179.8575 -0.1461 104.5732 -137.637 -14.885 110.1913 -131.9756 -9.4533 -110.4977 132.5387 4.6965 154.203 -84.6987 32.6189 36.7329 157.8312 -84.8512 -87.8499 33.2485 150.566 29.4821 151.3015 -87.7913 -87.5101 34.3093 155.2164 147.2608 -90.9198 29.9874 -157.2435 80.5049 -42.4651 -37.545 -158.6947 79.7895 -158.4881 80.3621 -41.1537 79.7126 -41.4372 -162.953</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="243">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">492</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">492</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 122 out of a maximum of 492</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="240">0.00057 0.00151 0.00167 0.00229 0.00246 0.00280 0.00313 0.00326 0.00338 0.00402 0.00414 0.00424 0.00580 0.00618 0.00647 0.00691 0.00802 0.00882 0.00981 0.01094 0.01257 0.01546 0.01695 0.01928 0.02203 0.02224 0.02228 0.02235 0.02239 0.02243 0.02262 0.02349 0.02394 0.02625 0.02711 0.02853 0.03007 0.03255 0.03514 0.03824 0.04164 0.04215 0.04304 0.04399 0.04563 0.04673 0.04750 0.04808 0.04859 0.04917 0.05104 0.05148 0.05215 0.05273 0.05310 0.05314 0.05333 0.05356 0.05425 0.05430 0.05444 0.05508 0.05534 0.05537 0.05562 0.05566 0.05588 0.05619 0.05633 0.05658 0.05677 0.05750 0.05757 0.05874 0.05942 0.06010 0.06173 0.06341 0.06393 0.06495 0.06688 0.06733 0.06870 0.07101 0.07159 0.07300 0.07422 0.07568 0.07876 0.07940 0.08086 0.08326 0.08406 0.08455 0.08598 0.08712 0.09299 0.09452 0.09911 0.10346 0.10830 0.10931 0.11317 0.11357 0.11499 0.11630 0.12136 0.12433 0.12784 0.13545 0.14569 0.14972 0.15368 0.15622 0.15813 0.15875 0.15931 0.15974 0.15991 0.15996 0.16005 0.16020 0.16026 0.16028 0.16049 0.16057 0.16070 0.16101 0.16151 0.16177 0.16254 0.16285 0.16379 0.16479 0.16628 0.17013 0.17468 0.17660 0.18612 0.19504 0.20927 0.21554 0.21971 0.23517 0.24613 0.24957 0.24983 0.25002 0.25003 0.25046 0.25072 0.25516 0.25674 0.26255 0.26386 0.27173 0.28158 0.28258 0.28314 0.28592 0.28684 0.28785 0.28919 0.29100 0.29338 0.29381 0.29503 0.29663 0.29825 0.30190 0.30544 0.30831 0.31284 0.32361 0.33155 0.33720 0.33769 0.33807 0.33888 0.33917 0.34014 0.34045 0.34069 0.34084 0.34132 0.34158 0.34168 0.34187 0.34192 0.34202 0.34217 0.34224 0.34268 0.34282 0.34296 0.34321 0.34334 0.34350 0.34365 0.34380 0.34400 0.34410 0.34446 0.34458 0.34485 0.34512 0.34522 0.34561 0.34626 0.34695 0.34827 0.34899 0.34964 0.35111 0.35382 0.35553 0.35813 0.36335 0.37996 0.38430 0.38900 0.39497 0.43550 0.43847 0.44161 0.44595 0.47428 0.47672 0.48178 0.48843 0.51546 0.52675 0.54281 0.57582 0.57711 0.58362 1.15914 1.52533 7.78273 12.84473</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.30793369e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="490">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243</array>
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                  </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">0.000216 0.000017 0.001147 0.000253</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.019202e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 56 58 58 58 59 60 60 61 61 62 62 63 70 70 71 71 71 74 74 74 77 77 77 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 59 3 4 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 72 31 32 64 33 36 38 34 37 39 35 40 42 35 41 43 44 45 46 48 50 47 49 51 52 54 56 53 55 57 78 59 63 69 60 61 68 62 67 63 66 65 71 74 72 73 77 75 76 80 78 79 80 81 82</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="162">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">2 1 1 3 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 6 31 31 32 30 30 30 33 33 36 30 30 30 34 34 37 31 31 31 35 35 40 32 32 32 35 35 41 33 33 33 34 34 44 31 31 31 46 46 48 32 32 32 47 47 49 31 31 31 52 52 54 32 32 32 53 53 55 38 59 59 63 1 1 58 59 59 61 60 60 62 61 61 63 58 58 62 71 70 70 70 72 72 73 13 70 70 70 75 75 76 71 71 71 78 78 79 56 74 74 74 77 77 81</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 56 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 70 71 71 71 71 71 71 72 74 74 74 74 74 74 77 77 77 77 77 77 78 80 80 80 80 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">59 3 4 4 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 72 32 64 64 33 36 38 36 38 38 34 37 39 37 39 39 35 40 42 40 42 42 35 41 43 41 43 43 34 44 45 44 45 45 46 48 50 48 50 50 47 49 51 49 51 51 52 54 56 54 56 56 53 55 57 55 57 57 78 63 69 69 58 60 60 61 68 68 62 67 67 63 66 66 62 65 65 74 72 73 77 73 77 77 71 75 76 80 76 80 80 78 79 80 79 80 80 77 77 81 82 81 82 82</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="162">124.7096 116.9804 120.4868 118.3374 111.61 108.1662 112.8173 106.8512 110.0582 107.0348 111.2767 107.4606 113.2534 108.2706 109.8769 106.441 113.8059 108.8407 108.8365 107.353 110.8533 106.9004 112.2817 108.4866 109.3076 108.2958 111.0089 107.2982 108.9536 109.6041 110.9567 110.0688 110.6276 106.6086 110.3773 112.0859 110.6209 106.912 107.8486 108.8347 111.2364 110.4385 110.724 106.8798 108.603 108.8436 110.4181 112.5501 110.0106 107.3639 108.4042 107.9568 110.2837 112.813 110.2249 107.2092 108.5586 107.6007 143.1523 117.6437 103.7184 103.1314 109.7658 106.1178 111.5863 109.3695 111.7061 108.1068 109.2961 106.5905 112.4933 109.4444 110.7488 108.143 113.1896 108.2319 109.0159 108.8578 110.7304 106.5718 113.0748 108.473 108.8054 109.0151 110.6638 106.5809 110.5626 109.6811 110.336 109.686 110.4236 106.0509 109.9833 110.9792 111.9407 107.1461 107.9529 108.6727 109.6825 111.4446 111.8397 107.6683 108.1055 107.9496 109.0055 113.4977 110.4719 107.208 107.8683 108.5949 108.9052 113.1424 111.2878 107.0286 108.1156 108.1616 135.4004 124.3369 119.134 116.5261 117.9535 127.4474 114.4846 124.3322 119.448 116.2165 118.6165 121.6811 119.702 119.6224 120.1922 120.184 118.6037 121.8103 119.5854 106.8261 107.4485 109.7859 106.8763 108.4632 113.3391 110.8346 99.4519 110.4745 108.0158 104.4067 108.6166 110.9901 114.2289 111.7887 110.7472 103.4516 107.5515 111.7368 111.6116 104.028 102.2962 112.4975 110.136 113.0836 110.112 108.6044</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="242">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="242">59 59 2 2 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 4 7 15 6 32 32 32 64 64 64 31 31 31 64 64 64 30 30 30 36 36 36 38 38 38 30 30 30 33 33 33 38 38 38 30 30 30 33 33 33 36 36 36 30 30 30 37 37 37 39 39 39 30 30 30 34 34 34 39 39 39 30 30 30 34 34 34 37 37 37 31 31 31 40 40 40 42 42 42 32 32 32 41 41 41 43 43 43 31 52 54 38 63 63 69 69 59 59 69 69 1 1 58 58 59 59 68 68 60 60 67 67 61 61 66 66 74 74 74 71 71 71 70 73 77 70 70 70 72 72 72 73 73 73 70 70 70 75 75 75 76 76 76 71 79 80 71 71 71 78 78 78 79 79</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="242">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 13 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 56 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 62 62 62 62 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 71 71 71 74 74 74 74 74 74 74 74 74 77 77 77 77 77 77 77 77 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="242">2 2 59 59 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 72 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 56 56 56 78 59 59 59 59 63 63 63 63 60 60 60 60 61 61 61 61 62 62 62 62 63 63 63 63 71 71 71 74 74 74 72 72 72 77 77 77 77 77 77 77 77 77 80 80 80 80 80 80 80 80 80 78 78 78 80 80 80 80 80 80 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="242">3 4 58 60 5 8 10 5 8 10 6 9 11 6 9 11 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 72 72 72 71 33 36 38 33 36 38 34 37 39 34 37 39 35 40 42 35 40 42 35 40 42 46 48 50 46 48 50 46 48 50 52 54 56 52 54 56 52 54 56 35 41 43 35 41 43 35 41 43 47 49 51 47 49 51 47 49 51 53 55 57 53 55 57 53 55 57 34 44 45 34 44 45 34 44 45 33 44 45 33 44 45 33 44 45 78 78 78 77 1 60 1 60 62 65 62 65 61 68 61 68 62 67 62 67 63 66 63 66 58 65 58 65 72 73 77 75 76 80 13 13 13 78 79 80 78 79 80 78 79 80 77 81 82 77 81 82 77 81 82 56 56 56 74 81 82 74 81 82 74 81</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="242">42.6545 -113.9534 68.8884 -106.9851 158.5252 41.2579 -76.9417 -44.3491 -161.6164 80.184 -156.6245 -38.2537 79.0104 47.0774 165.4482 -77.2876 47.7296 -71.9394 171.896 165.7882 46.1193 -70.0454 -78.3339 161.9971 45.8325 178.1671 -62.7799 58.8844 57.8766 176.9296 -61.4061 -60.0028 59.0502 -179.2855 170.727 -69.3137 51.1168 -63.8951 56.0643 176.4947 51.8672 171.8265 -67.743 -52.7949 66.8558 -176.4429 -170.6773 -51.0267 65.6747 73.4548 -166.8946 -50.1932 -175.23 66.263 -54.3693 -54.9357 -173.4427 65.925 63.1467 -55.3603 -175.9926 -168.3453 71.8102 -48.4923 66.5319 -53.3126 -173.6151 -50.4858 -170.3303 69.3672 -54.7163 -175.2111 67.3164 65.7917 -54.7031 -172.1756 -177.7879 61.7173 -55.7552 56.9617 177.1702 -65.27 -62.8002 57.4083 174.9682 179.654 -60.1375 57.4224 160.7053 -77.1796 42.7186 152.7303 -50.8257 -168.9044 73.5639 62.2438 -55.8349 -173.3665 51.2581 169.4442 -72.1941 -62.1379 56.0483 174.41 50.9639 -69.7883 174.6712 167.0055 46.2533 -69.2872 -73.3562 165.8916 50.3511 175.7263 -65.888 55.7215 57.3851 175.7707 -62.6198 -64.4457 53.9399 175.5494 166.0476 -74.5501 47.6892 -70.6584 48.7439 170.9833 49.7216 169.1239 -68.6368 -51.9801 69.0649 -175.3659 -168.3665 -47.3215 68.2477 72.4986 -166.4564 -50.8873 -173.8781 66.9902 -53.9488 -55.7895 -174.9211 64.1399 64.9434 -54.1883 -175.1273 -157.4679 83.6496 -38.3784 79.8937 -38.9888 -161.0168 -40.0232 -158.9056 79.0663 -54.4411 -175.5245 68.0053 65.9558 -55.1277 -171.5978 -177.2025 61.7141 -54.7561 55.0818 176.1624 -67.3134 -65.6557 55.4249 171.9491 177.4359 -61.4835 55.0407 154.418 35.3673 -80.5081 -59.2644 -175.727 0.6739 4.9218 -178.6773 -0.2941 179.9826 179.0725 -0.6508 175.4324 -5.2593 -0.5626 178.7458 0.0769 179.8422 -179.2517 0.5135 0.3472 179.9217 -179.4228 0.1517 -0.2457 179.4839 -179.8203 -0.0907 150.4669 -91.7666 28.5072 78.2324 -163.0979 -41.1535 -64.2805 177.0974 53.5621 115.8085 -124.2766 -4.5693 -2.3664 117.5485 -122.7442 -124.5917 -4.6768 115.0305 36.4353 158.0771 -80.6143 -82.6016 39.0402 160.3489 154.1952 -84.163 37.1456 -155.5337 82.6928 -40.125 -18.6862 -139.9252 98.3806 -139.0993 99.6617 -22.0326 100.427 -20.812</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="242">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.4620000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="45">12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 64 72 73 75 76 78 79 81 82</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="28">3 4 5 6 7 8 9 10 11 31 32 33 34 35 36 37 38 39 58 59 60 61 62 63 71 74 77 80</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">2 30</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">70</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">65 66 67 68 69</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</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">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">16</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="3">1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="3">392.6149787 71.1756979 17.7320281</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="3">-10.00000000 -63.26675180 -10.96133380</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="3">0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">126.0571895 138.1264251 54.2098858 9.2837966 8.6289082</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 18.17291370 339.12311640 317.10680120 -207.34216490</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">83.1759490 106.0559938 42.8284937 8.7701805 8.0397818</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">5.00000000 5.95359300 294.26655270 154.42446350 -95.31642490</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 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">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">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">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">41</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">42</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">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">61</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">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">67</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">68</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">69</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">70</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">71</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">72</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">73</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">74</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">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">75</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">76</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">77</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">78</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">79</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">80</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">81</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">82</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>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">648</scalar>
                           </list>
                        </list>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">82</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">82</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">82</scalar>
                              <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                              <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1133827327</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H45F5FeN2O(5)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="5">
                        <atomArray>
                           <atom elementType="Fe"
                                 id="a1"
                                 x3="-0.245946"
                                 y3="-0.026795"
                                 z3="0.231823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.149948"
                                 y3="-1.309621"
                                 z3="0.313289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.269212"
                                 y3="-2.288203"
                                 z3="-0.789337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.820425"
                                 y3="-1.627341"
                                 z3="1.588068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.734417"
                                 y3="-2.740729"
                                 z3="-0.971476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.285458"
                                 y3="-2.04284"
                                 z3="1.351036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.405674"
                                 y3="-3.166547"
                                 z3="0.327963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.856181"
                                 y3="-1.60872"
                                 z3="-2.103666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.816313"
                                 y3="-0.360793"
                                 z3="2.449375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.339213"
                                 y3="-3.51092"
                                 z3="-0.613473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.09216"
                                 y3="-2.712222"
                                 z3="2.417667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.299109"
                                 y3="-1.896695"
                                 z3="-1.390115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.837414"
                                 y3="-1.166795"
                                 z3="0.983982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.770626"
                                 y3="-3.548971"
                                 z3="-1.711969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.738347"
                                 y3="-2.336575"
                                 z3="2.305869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.459715"
                                 y3="-3.402819"
                                 z3="0.14537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.949076"
                                 y3="-4.085737"
                                 z3="0.714184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.951894"
                                 y3="-2.310613"
                                 z3="-2.938451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.396957"
                                 y3="-0.508215"
                                 z3="3.365577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.186781"
                                 y3="-1.270251"
                                 z3="-2.08561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.791334"
                                 y3="-0.114082"
                                 z3="2.757608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.50774"
                                 y3="-0.755136"
                                 z3="-2.31207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.244598"
                                 y3="0.487252"
                                 z3="1.90617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.310673"
                                 y3="-4.10368"
                                 z3="-1.534536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.476536"
                                 y3="-2.725144"
                                 z3="3.443842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.656526"
                                 y3="-4.175683"
                                 z3="0.190443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.223179"
                                 y3="-3.716608"
                                 z3="2.014356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.676635"
                                 y3="-3.171537"
                                 z3="-0.388414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.020037"
                                 y3="-2.50179"
                                 z3="2.449631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a30"
                                 x3="-0.416138"
                                 y3="2.228544"
                                 z3="0.145087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.607644"
                                 y3="2.892336"
                                 z3="-0.738238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.876828"
                                 y3="2.96087"
                                 z3="1.381616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.245703"
                                 y3="4.369908"
                                 z3="-0.98044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.224049"
                                 y3="4.419967"
                                 z3="1.033523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.096047"
                                 y3="5.134557"
                                 z3="0.293925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.560142"
                                 y3="2.157472"
                                 z3="-2.080289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.138164"
                                 y3="2.242422"
                                 z3="1.872552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="2.01761"
                                 y3="2.733068"
                                 z3="-0.161849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="0.162405"
                                 y3="2.916251"
                                 z3="2.505542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.625196"
                                 y3="4.404288"
                                 z3="-1.649654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.124698"
                                 y3="4.427986"
                                 z3="0.403478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.071373"
                                 y3="4.849076"
                                 z3="-1.517375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.48211"
                                 y3="4.947603"
                                 z3="1.958012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.401303"
                                 y3="6.155067"
                                 z3="0.043562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.787656"
                                 y3="5.228149"
                                 z3="0.935416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.26087"
                                 y3="2.619784"
                                 z3="-2.781088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.577159"
                                 y3="2.798627"
                                 z3="2.705689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.851719"
                                 y3="1.109821"
                                 z3="-1.967857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.912368"
                                 y3="1.230698"
                                 z3="2.223885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.438127"
                                 y3="2.189442"
                                 z3="-2.526044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.892601"
                                 y3="2.161744"
                                 z3="1.082986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.746723"
                                 y3="3.083974"
                                 z3="-0.898069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.313217"
                                 y3="3.234981"
                                 z3="3.437598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.178332"
                                 y3="3.302301"
                                 z3="0.753619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.012104"
                                 y3="3.577417"
                                 z3="2.335992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.227686"
                                 y3="1.678158"
                                 z3="0.041955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.541849"
                                 y3="1.905412"
                                 z3="2.649415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="-2.946527"
                                 y3="-1.280922"
                                 z3="0.777562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="-2.26194"
                                 y3="-0.498773"
                                 z3="-0.13537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-2.99274"
                                 y3="-0.145535"
                                 z3="-1.252815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a61"
                                 x3="-4.305256"
                                 y3="-0.53566"
                                 z3="-1.484939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="-4.93968"
                                 y3="-1.331674"
                                 z3="-0.539598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="-4.256414"
                                 y3="-1.709333"
                                 z3="0.610306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-1.256633"
                                 y3="2.184928"
                                 z3="-0.436585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a65"
                                 x3="-4.87203"
                                 y3="-2.465996"
                                 z3="1.525989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a66"
                                 x3="-6.201361"
                                 y3="-1.723927"
                                 z3="-0.730575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a67"
                                 x3="-4.96644"
                                 y3="-0.160511"
                                 z3="-2.586932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a68"
                                 x3="-2.422933"
                                 y3="0.651811"
                                 z3="-2.199893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a69"
                                 x3="-2.328537"
                                 y3="-1.6532"
                                 z3="1.927801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a70"
                                 x3="5.802097"
                                 y3="-0.792713"
                                 z3="-1.065013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a71"
                                 x3="5.401602"
                                 y3="-0.340792"
                                 z3="0.235416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="4.952869"
                                 y3="-1.183754"
                                 z3="0.77726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="6.30119"
                                 y3="-0.01785"
                                 z3="0.764956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a74"
                                 x3="4.896329"
                                 y3="-0.329996"
                                 z3="-2.080588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="5.420381"
                                 y3="0.420082"
                                 z3="-2.685367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="4.641829"
                                 y3="-1.188327"
                                 z3="-2.708911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a77"
                                 x3="4.383298"
                                 y3="0.761806"
                                 z3="-0.028907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a78"
                                 x3="3.681114"
                                 y3="0.886555"
                                 z3="0.797976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a79"
                                 x3="4.890833"
                                 y3="1.717199"
                                 z3="-0.197437">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a80"
                                 x3="3.718651"
                                 y3="0.272701"
                                 z3="-1.320913">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a81"
                                 x3="3.225764"
                                 y3="1.069102"
                                 z3="-1.882253">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a82"
                                 x3="2.974879"
                                 y3="-0.499198"
                                 z3="-1.096385">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a59" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a64" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a41" order="S"/>
                           <bond atomRefs2="a34 a43" order="S"/>
                           <bond atomRefs2="a35 a45" order="S"/>
                           <bond atomRefs2="a35 a44" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a37 a51" order="S"/>
                           <bond atomRefs2="a37 a49" order="S"/>
                           <bond atomRefs2="a37 a47" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a38 a52" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a39 a53" order="S"/>
                           <bond atomRefs2="a39 a55" order="S"/>
                           <bond atomRefs2="a39 a57" order="S"/>
                           <bond atomRefs2="a58 a63" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a58 a69" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a68" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a67" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a62 a66" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a70 a74" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a71 a77" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a74 a80" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a77 a80" order="S"/>
                           <bond atomRefs2="a77 a79" order="S"/>
                           <bond atomRefs2="a77 a78" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                        </bondArray>
                        <formula concise="C28H45F5FeN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">531.1494159999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N.C9H18N.C6F5.C4H8O.Fe/c2*1-8(2)6-5-7-9(3,4)10-8;7-2-1-3(8)5(10)6(11)4(2)9;1-2-4-5-3-1;/h10H,5-7H2,1-4H3;5-7H2,1-4H3;;1-4H2;/q;-1;;;+1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,38,37,39,35,33,34,31,32,30;8,10,9,11,7,5,6,3,4,2;59,58,60,63,61,62,69,68,65,67,66;77,80,71,74,70;1/E:2*(1,2,3,4)(6,7)(8,9);(2,3)(4,5)(7,8)(9,10);(1,2)(3,4);/CRV:;10-1;1.2,2.3,3.3,4.3,5.3,6.3;;/rA:82FeNCCCCCCCCCHHHHHHHHHHHHHHHHHHNCCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3HFFFFFOCHHCHHCHHCHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s30;s30;s31;s32;s33s34;s31;s32;s31;s32;s33;s34;s33;s34;s35;s35;s36;s37;s36;s37;s36;s37;s38;s39;s38;s39;s38;s39;;s1s58;s59;s60;s61;s58s62;s30;s63;s62;s61;s60;s58;;s70;s71;s71;s70;s74;s74;s71;s77;s77;s74s77;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1301647 0.0770043 0.0622510</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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2.60096 2.60192 2.61620 2.63487 2.63636 2.64600 2.65039 2.65661 2.66898 2.67736 2.68222 2.68908 2.69417 2.70132 2.70519 2.71296 2.72288 2.72771 2.73018 2.74006 2.75426 2.75546 2.76528 2.77089 2.77483 2.77846 2.78467 2.79217 2.79877 2.80871 2.81446 2.81929 2.82196 2.82296 2.83020 2.83275 2.83803 2.84153 2.84725 2.85481 2.85868 2.86780 2.87074 2.87580 2.88531 2.88797 2.89200 2.89847 2.90553 2.91572 2.92555 2.92866 2.93169 2.93334 2.94372 2.94546 2.95313 2.95689 2.96733 2.96770 2.98288 2.98459 2.98900 2.99044 2.99609 2.99919 3.00181 3.00858 3.01533 3.02311 3.02654 3.03089 3.03122 3.04804 3.05823 3.06188 3.07393 3.08027 3.09536 3.10516 3.11576 3.12143 3.12622 3.12973 3.14578 3.17756 3.18491 3.21628 3.23836 3.25434 3.26197 3.30506 3.32758 3.33017 3.34329 3.35024 3.36388 3.36887 3.37329 3.38433 3.38887 3.39586 3.40150 3.41603 3.43013 3.43433 3.43607 3.43733 3.44832 3.45978 3.47053 3.48961 3.50200 3.51674 3.52035 3.52972 3.53921 3.55196 3.55623 3.56008 3.56574 3.56759 3.57475 3.57950 3.59083 3.59618 3.60516 3.61265 3.61849 3.62210 3.63110 3.63862 3.65039 3.65485 3.65961 3.67733 3.68168 3.69335 3.70799 3.73744 3.75795 3.85312 5.95525 5.95977 5.96697 5.98557 5.99127 5.99553 6.00591 37.59031</array>
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2.56749 2.57853 2.58500 2.59690 2.60121 2.60207 2.61650 2.63507 2.63670 2.64628 2.65065 2.65698 2.66936 2.67775 2.68274 2.68929 2.69468 2.70159 2.70553 2.71336 2.72334 2.72793 2.73035 2.74049 2.75455 2.75592 2.76547 2.77141 2.77499 2.77889 2.78522 2.79257 2.79908 2.80891 2.81476 2.81941 2.82227 2.82327 2.83041 2.83323 2.83834 2.84189 2.84744 2.85504 2.85895 2.86808 2.87107 2.87593 2.88558 2.88813 2.89220 2.89863 2.90580 2.91594 2.92584 2.92896 2.93197 2.93381 2.94402 2.94649 2.95342 2.95724 2.96755 2.96826 2.98318 2.98511 2.98921 2.99055 2.99622 2.99938 3.00201 3.00891 3.01564 3.02336 3.02673 3.03103 3.03145 3.04823 3.05838 3.06217 3.07417 3.08049 3.09561 3.10531 3.11608 3.12170 3.12637 3.13015 3.14654 3.17832 3.18534 3.21689 3.23910 3.25543 3.26236 3.30527 3.32775 3.33025 3.34337 3.35033 3.36394 3.36902 3.37343 3.38442 3.38893 3.39593 3.40164 3.41606 3.43039 3.43449 3.43611 3.43742 3.44863 3.45985 3.47066 3.48974 3.50207 3.51686 3.52043 3.52986 3.53932 3.55211 3.55633 3.56018 3.56582 3.56775 3.57486 3.57968 3.59093 3.59627 3.60525 3.61280 3.61855 3.62221 3.63121 3.63878 3.65053 3.65498 3.65969 3.67747 3.68192 3.69374 3.70835 3.73757 3.75802 3.85319 6.12067 6.13117 6.13501 6.14402 6.16014 6.16082 6.16437 37.70435</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">5-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8277 7.0851 1.3451</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7462</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-275.4140 -219.9940 -234.4584</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3989 -0.2537 5.0252</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.1252 23.2948 8.8303 -3.3989 -0.2537 5.0252</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.7764 45.3054 -0.3761 -23.3457 89.6574 58.7199 8.7781 8.2696 -10.5253 -31.6090</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14709.1165 -7338.0023 -3194.8896 152.7348 185.1139 71.8751 -0.6067 -39.0848 5.3433 -3474.9605 -2746.7524 -1756.9637 -29.1423 29.0615 12.0080</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H45F5FeN2O(5)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="5">
                        <atomArray>
                           <atom elementType="Fe"
                                 id="a1"
                                 x3="-0.228385"
                                 y3="-0.034373"
                                 z3="0.254065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.166366"
                                 y3="-1.30605"
                                 z3="0.412127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.207982"
                                 y3="-2.386946"
                                 z3="-0.599539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.823331"
                                 y3="-1.537848"
                                 z3="1.711069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.614781"
                                 y3="-3.01393"
                                 z3="-0.70411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.234481"
                                 y3="-2.125829"
                                 z3="1.526487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.232146"
                                 y3="-3.366907"
                                 z3="0.642638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.891265"
                                 y3="-1.771049"
                                 z3="-1.972475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.956158"
                                 y3="-0.180075"
                                 z3="2.40775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.154371"
                                 y3="-3.488466"
                                 z3="-0.343478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.998339"
                                 y3="-2.4384"
                                 z3="2.660697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.284799"
                                 y3="-2.299501"
                                 z3="-1.19327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.868495"
                                 y3="-1.366372"
                                 z3="1.05214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.561691"
                                 y3="-3.896604"
                                 z3="-1.352536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.667836"
                                 y3="-2.344399"
                                 z3="2.510171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.256004"
                                 y3="-3.724698"
                                 z3="0.494831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.681135"
                                 y3="-4.183679"
                                 z3="1.12482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.944374"
                                 y3="-2.535379"
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                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a77 a80" order="S"/>
                           <bond atomRefs2="a77 a79" order="S"/>
                           <bond atomRefs2="a77 a78" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                        </bondArray>
                        <formula concise="C28H45F5FeN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">531.1494159999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N.C9H18N.C6F5.C4H8O.Fe/c2*1-8(2)6-5-7-9(3,4)10-8;7-2-1-3(8)5(10)6(11)4(2)9;1-2-4-5-3-1;/h10H,5-7H2,1-4H3;5-7H2,1-4H3;;1-4H2;/q;-1;;;+1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,38,37,39,35,33,34,31,32,30;8,10,9,11,7,5,6,3,4,2;59,58,60,63,61,62,69,68,65,67,66;77,80,71,74,70;1/E:2*(1,2,3,4)(6,7)(8,9);(2,3)(4,5)(7,8)(9,10);(1,2)(3,4);/CRV:;10-1;1.2,2.3,3.3,4.3,5.3,6.3;;/rA:82FeNCCCCCCCCCHHHHHHHHHHHHHHHHHHNCCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3HFFFFFOCHHCHHCHHCHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s30;s30;s31;s32;s33s34;s31;s32;s31;s32;s33;s34;s33;s34;s35;s35;s36;s37;s36;s37;s36;s37;s38;s39;s38;s39;s38;s39;;s1s58;s59;s60;s61;s58s62;s30;s63;s62;s61;s60;s58;;s70;s71;s71;s70;s74;s74;s71;s77;s77;s74s77;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1265360 0.0746782 0.0611160</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 776 785 789 793 794 MxSgAt= 82 MxSgA2= 82.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 790 794 794 794 794 MxSgAt= 82 MxSgA2= 82.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0125</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="82">Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F O C H H C H H C H H C H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="82">57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 17 13 1 1 13 1 1 13 1 1 13 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00002 0.06638 0.00208 0.00253 0.00426 0.00487 -0.00020 0.00473 0.00514 0.00626 0.00707 -0.00014 -0.00012 0.00037 0.00059 0.00021 0.00004 0.00002 0.00050 0.00024 0.00029 -0.00007 0.00023 0.00024 0.00030 -0.00017 -0.00016 -0.00024 -0.00016 0.03996 0.00125 0.00125 0.00120 0.00130 0.00002 0.00030 0.00004 -0.00022 -0.00001 -0.00001 -0.00001 0.00017 0.00020 0.00001 0.00000 0.00003 0.00011 0.00027 0.00022 -0.00000 0.00000 -0.00004 -0.00002 -0.00000 0.00000 0.00011 0.00005 0.00362 0.02559 0.00406 0.00131 0.00246 0.00072 0.00073 0.00091 0.00073 0.00125 0.00496 0.00378 -0.00001 -0.00006 0.00001 -0.00000 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00069 -0.00001 -0.00007</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00068 5.36196 0.58454 0.71200 1.19742 1.36788 -0.05676 1.32926 1.44323 1.76058 1.98715 -0.15453 -0.12864 0.40902 0.66438 0.23449 0.04243 0.02690 0.55615 0.27146 0.32612 -0.07679 0.25443 0.27323 0.33035 -0.19298 -0.18096 -0.26265 -0.18310 3.22797 0.35267 0.35207 0.33631 0.36447 0.00618 0.08412 0.01157 -0.06138 -0.00182 -0.01634 -0.00909 0.18629 0.22048 0.01574 0.00543 0.02860 0.12160 0.30661 0.24293 -0.00031 0.00454 -0.04513 -0.02447 -0.00240 0.00191 0.12160 0.05522 1.01638 7.19083 1.13974 0.36804 0.69261 0.20256 0.81724 0.95832 0.76878 1.31504 5.22222 3.97992 0.00077 -0.01619 0.00732 -0.00258 -0.01690 0.03549 0.01351 -0.00400 0.00206 0.01118 0.19517 -0.01164 -0.08133</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00024 1.91328 0.20858 0.25406 0.42727 0.48809 -0.02025 0.47431 0.51498 0.62822 0.70906 -0.05514 -0.04590 0.14595 0.23707 0.08367 0.01514 0.00960 0.19845 0.09686 0.11637 -0.02740 0.09079 0.09750 0.11788 -0.06886 -0.06457 -0.09372 -0.06533 1.15182 0.12584 0.12563 0.12000 0.13005 0.00221 0.03002 0.00413 -0.02190 -0.00065 -0.00583 -0.00324 0.06647 0.07867 0.00562 0.00194 0.01021 0.04339 0.10941 0.08668 -0.00011 0.00162 -0.01610 -0.00873 -0.00086 0.00068 0.04339 0.01970 0.36267 2.56587 0.40669 0.13133 0.24714 0.07228 0.29161 0.34195 0.27432 0.46924 1.86342 1.42013 0.00027 -0.00578 0.00261 -0.00092 -0.00603 0.01266 0.00482 -0.00143 0.00074 0.00399 0.06964 -0.00415 -0.02902</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00023 1.78856 0.19498 0.23750 0.39942 0.45628 -0.01893 0.44339 0.48141 0.58727 0.66284 -0.05155 -0.04291 0.13644 0.22161 0.07822 0.01415 0.00897 0.18551 0.09055 0.10878 -0.02561 0.08487 0.09114 0.11019 -0.06437 -0.06036 -0.08761 -0.06107 1.07673 0.11764 0.11744 0.11218 0.12158 0.00206 0.02806 0.00386 -0.02047 -0.00061 -0.00545 -0.00303 0.06214 0.07354 0.00525 0.00181 0.00954 0.04056 0.10227 0.08103 -0.00010 0.00151 -0.01505 -0.00816 -0.00080 0.00064 0.04056 0.01842 0.33903 2.39860 0.38018 0.12277 0.23103 0.06757 0.27260 0.31966 0.25644 0.43865 1.74195 1.32756 0.00026 -0.00540 0.00244 -0.00086 -0.00564 0.01184 0.00451 -0.00133 0.00069 0.00373 0.06510 -0.00388 -0.02713</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="82">1.151268 0.241328 -0.011701 0.006281 0.009429 0.016328 0.004486 -0.012824 0.004925 -0.008070 -0.009868 0.008010 0.014515 0.000058 0.004154 0.003381 0.000378 -0.006685 0.001028 -0.028567 -0.016425 -0.002869 0.018771 -0.006672 -0.004205 -0.007589 -0.005967 -0.014058 -0.013930 -0.065881 -0.012799 -0.015811 -0.006654 -0.005916 -0.004281 -0.014024 -0.000995 0.002433 -0.010722 -0.004980 -0.002652 -0.003027 -0.003200 -0.002481 -0.003267 -0.004543 -0.001110 -0.014879 -0.000467 -0.012265 0.008690 0.002234 -0.005979 0.000194 -0.005131 0.020545 -0.014433 0.017870 0.126378 0.012428 0.014182 0.002165 0.014694 -0.015377 0.008735 -0.002446 0.009767 -0.006046 0.000834 0.004651 0.006755 0.007696 0.004248 0.004906 0.003015 0.003297 0.010669 0.015068 0.005962 0.011767 0.007504 0.020087</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="82">0.609589 -0.013352 0.022084 -0.009334 -0.000012 -0.005538 0.001629 -0.007628 -0.019436 0.024870 0.007441 -0.004093 -0.006907 0.002267 -0.002600 -0.000056 0.004165 -0.001167 -0.007992 -0.011930 -0.026681 -0.015187 -0.016910 0.009514 -0.000450 0.015652 0.009524 0.030148 0.008182 0.139691 0.025253 0.024171 0.012095 0.012249 0.008558 0.006572 0.005826 0.010383 0.009384 0.007715 0.007825 0.005663 0.005613 0.004965 0.006798 0.000950 0.001352 -0.012547 -0.009924 0.001817 0.001912 0.003056 0.002984 0.007494 0.007173 0.000637 0.001793 0.001839 -0.062857 -0.012811 -0.011690 0.006015 -0.009827 0.043284 -0.005215 0.006434 -0.011123 -0.005224 -0.003152 -0.002447 -0.003302 -0.003646 -0.002114 -0.003336 -0.002205 -0.002758 -0.004839 -0.006578 -0.002311 -0.006757 -0.005707 -0.013173</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="82">-1.760857 -0.227976 -0.010383 0.003053 -0.009417 -0.010790 -0.006115 0.020452 0.014510 -0.016799 0.002427 -0.003918 -0.007608 -0.002325 -0.001554 -0.003325 -0.004544 0.007852 0.006964 0.040496 0.043105 0.018056 -0.001861 -0.002842 0.004655 -0.008062 -0.003556 -0.016090 0.005748 -0.073810 -0.012453 -0.008360 -0.005442 -0.006333 -0.004277 0.007452 -0.004830 -0.012816 0.001338 -0.002736 -0.005172 -0.002637 -0.002413 -0.002483 -0.003531 0.003594 -0.000242 0.027426 0.010391 0.010448 -0.010601 -0.005290 0.002996 -0.007688 -0.002042 -0.021182 0.012640 -0.019709 -0.063521 0.000384 -0.002491 -0.008180 -0.004867 -0.027908 -0.003519 -0.003988 0.001356 0.011270 0.002318 -0.002204 -0.003453 -0.004051 -0.002134 -0.001569 -0.000810 -0.000539 -0.005830 -0.008490 -0.003652 -0.005010 -0.001798 -0.006914</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="82">-1.030892 0.115483 -0.028512 -0.028260 -0.016182 -0.014636 -0.009028 -0.011155 -0.004551 0.005880 -0.003016 -0.007414 -0.004507 -0.006110 -0.005300 -0.004800 -0.006780 -0.003825 -0.001592 -0.002017 -0.001665 -0.006093 0.009159 -0.001385 -0.003686 -0.003717 -0.005529 0.007595 -0.001947 -0.027938 0.014319 -0.009605 0.001634 -0.004054 0.000395 0.006798 -0.016182 0.016697 0.002112 -0.001191 -0.005692 0.002595 -0.002380 -0.000193 0.002098 0.004564 -0.006574 0.012851 -0.016977 -0.001215 -0.017534 0.008931 -0.000299 0.011132 0.004883 0.028733 0.007075 0.014419 0.057003 -0.006261 0.006981 -0.004056 0.011303 -0.035615 0.011344 -0.004257 0.001774 -0.007277 0.017469 -0.000723 -0.000261 -0.002104 0.000173 -0.000250 0.000526 -0.001366 0.003328 0.006367 0.003489 0.003226 0.005070 -0.002419</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="82">0.417783 -0.146603 -0.012698 0.031232 -0.006924 0.006055 0.000252 -0.018489 0.032027 -0.000943 0.001619 -0.008492 0.004192 -0.003576 0.005274 -0.000165 0.000877 -0.005250 0.012103 -0.000544 0.026433 -0.022594 0.027185 -0.000854 0.005259 0.000145 0.002668 0.001653 0.000917 0.009190 -0.006487 -0.004817 -0.000548 -0.000658 -0.000011 -0.007935 -0.012155 -0.002301 0.002547 0.000606 -0.000076 -0.001043 -0.000879 -0.000014 0.000288 -0.005482 -0.005988 -0.026686 -0.027595 0.001653 -0.006983 -0.003406 -0.000222 0.001862 0.002990 -0.003437 0.009529 -0.014959 0.038966 0.020231 0.008380 -0.002241 0.001675 0.015379 -0.004140 -0.002367 0.012431 0.017734 -0.017872 -0.001627 -0.000007 0.001219 0.000520 -0.003919 -0.002832 -0.004054 -0.001044 0.003513 -0.000842 -0.008497 -0.009613 -0.016473</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="82">0.016911 -0.101340 0.030468 -0.022279 0.006111 -0.003126 -0.000170 0.024278 -0.002722 0.008329 -0.022253 0.003778 -0.001283 0.004886 -0.002987 0.000169 -0.001037 0.010983 -0.001397 0.036136 -0.001391 0.008251 0.007025 0.008081 -0.008278 -0.000429 -0.008217 0.010019 -0.023303 -0.020016 -0.016166 0.018731 -0.004990 0.002777 0.000193 -0.022808 0.014452 -0.003698 0.015230 -0.005712 0.000485 -0.003505 0.003345 -0.000231 0.001452 -0.009441 0.007108 -0.028387 0.020735 -0.018168 0.005881 -0.003567 0.008918 0.002470 0.008332 -0.002610 0.023786 0.000722 0.001368 0.008799 -0.005393 0.011875 -0.006587 -0.024365 -0.007813 0.008647 -0.004560 -0.007279 -0.012951 0.000166 -0.000036 -0.000296 0.000006 0.000067 -0.000312 0.000819 -0.000227 0.000975 -0.000315 -0.001589 -0.003510 0.000157</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">-0.164 -0.0761 0.9835 0.5834 0.7965 0.1589 0.7954 -0.5999 0.0863</matrix>
                     <vector3 dictRef="g:coupling.au">-1.8318 -0.1422 1.9741</vector3>
                     <vector3 dictRef="g:coupling.mhz">-31.714 -2.462 34.177</vector3>
                     <vector3 dictRef="g:coupling.g">-11.316 -0.879 12.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-10.579 -0.821 11.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.204 0.2623 0.9432 -0.4287 0.8901 -0.1548 0.8801 0.3728 -0.2941</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2879 -0.0514 0.3392</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.103 -1.981 13.083</vector3>
                     <vector3 dictRef="g:coupling.g">-3.962 -0.707 4.668</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.703 -0.661 4.364</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.523 0.6173 -0.5877 0.74 0.0133 0.6725 -0.4229 0.7866 0.4498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0311 -0.0238 0.0548</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.171 -3.187 7.359</vector3>
                     <vector3 dictRef="g:coupling.g">-1.488 -1.137 2.626</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.391 -1.063 2.455</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">0.6657 0.7348 -0.1298 -0.3698 0.4761 0.7979 0.6481 -0.4831 0.5887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.031 -0.0247 0.0557</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.16 -3.317 7.477</vector3>
                     <vector3 dictRef="g:coupling.g">-1.484 -1.184 2.668</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.388 -1.106 2.494</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">0.3176 0.7062 -0.6328 0.5559 0.4019 0.7276 0.7682 -0.5828 -0.265</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0128 -0.0113 0.0241</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.713 -1.521 3.233</vector3>
                     <vector3 dictRef="g:coupling.g">-0.611 -0.543 1.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.571 -0.507 1.079</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">0.4294 0.8977 0.0987 -0.2115 -0.0063 0.9774 0.878 -0.4405 0.1872</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0121 0.025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.729 -1.621 3.35</vector3>
                     <vector3 dictRef="g:coupling.g">-0.617 -0.578 1.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.577 -0.541 1.117</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">-0.3473 -0.3849 0.8551 0.549 0.6559 0.5182 0.7603 -0.6494 0.0165</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0061 0.0122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.824 -0.814 1.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.294 -0.29 0.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.275 -0.271 0.546</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.4749 0.8368 -0.2725 0.8023 -0.2844 0.5249 -0.3617 0.4679 0.8064</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0219 -0.021 0.0428</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.934 -2.813 5.748</vector3>
                     <vector3 dictRef="g:coupling.g">-1.047 -1.004 2.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.979 -0.938 1.917</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">0.7084 0.4193 -0.5678 -0.2701 0.9042 0.3309 0.6521 -0.081 0.7538</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0234 -0.0191 0.0425</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.145 -2.559 5.704</vector3>
                     <vector3 dictRef="g:coupling.g">-1.122 -0.913 2.035</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.049 -0.854 1.903</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">0.1985 -0.2093 0.9575 0.9675 -0.114 -0.2255 0.1564 0.9712 0.1799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 -0.0085 0.0274</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.525 -1.146 3.671</vector3>
                     <vector3 dictRef="g:coupling.g">-0.901 -0.409 1.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.842 -0.382 1.225</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">0.1074 0.6684 0.736 0.9903 -0.006 -0.139 -0.0884 0.7438 -0.6626</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.0101 0.0276</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.355 -1.352 3.707</vector3>
                     <vector3 dictRef="g:coupling.g">-0.84 -0.482 1.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.785 -0.451 1.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.4857 0.073 0.8711 0.3038 0.9203 -0.2466 0.8196 -0.3844 -0.4247</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0076 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.447 -4.03 8.477</vector3>
                     <vector3 dictRef="g:coupling.g">-1.587 -1.438 3.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.484 -1.344 2.828</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">-0.0637 0.4843 0.8726 0.2598 0.8523 -0.4541 0.9636 -0.1977 0.1801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0076 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.602 -4.053 8.656</vector3>
                     <vector3 dictRef="g:coupling.g">-1.642 -1.446 3.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.535 -1.352 2.887</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.2572 -0.6515 0.7137 0.7807 0.2952 0.5508 -0.5695 0.6988 0.4327</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0048 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.933 -2.548 5.481</vector3>
                     <vector3 dictRef="g:coupling.g">-1.046 -0.909 1.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.978 -0.85 1.828</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.4456 0.8917 0.0792 -0.443 0.1428 0.8851 0.7779 -0.4295 0.4586</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0047 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.942 -2.495 5.436</vector3>
                     <vector3 dictRef="g:coupling.g">-1.05 -0.89 1.94</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.981 -0.832 1.813</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">0.537 0.7757 -0.3316 0.2088 0.2587 0.9431 0.8174 -0.5757 -0.023</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.842 -1.769 3.61</vector3>
                     <vector3 dictRef="g:coupling.g">-0.657 -0.631 1.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.614 -0.59 1.204</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">0.7274 0.4948 -0.4755 0.3291 0.3565 0.8744 -0.6021 0.7925 -0.0965</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0046 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.565 -2.474 5.038</vector3>
                     <vector3 dictRef="g:coupling.g">-0.915 -0.883 1.798</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.855 -0.825 1.681</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.6355 0.7211 -0.2761 0.7255 -0.4351 0.5333 -0.2644 0.5392 0.7996</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0083 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.665 -4.402 9.067</vector3>
                     <vector3 dictRef="g:coupling.g">-1.665 -1.571 3.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.556 -1.468 3.025</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">0.6772 0.5646 -0.4719 -0.4025 0.821 0.4049 0.616 -0.0842 0.7832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0079 0.0166</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.66 -4.215 8.875</vector3>
                     <vector3 dictRef="g:coupling.g">-1.663 -1.504 3.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.554 -1.406 2.96</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">0.5019 0.774 -0.386 0.8648 -0.4408 0.2405 -0.016 0.4545 0.8906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0313 -0.0277 0.0589</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.678 -14.774 31.452</vector3>
                     <vector3 dictRef="g:coupling.g">-5.951 -5.272 11.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.563 -4.928 10.491</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">0.6261 0.7484 -0.2191 0.6941 -0.6629 -0.2808 0.3554 -0.0237 0.9344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0277 -0.0255 0.0532</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.761 -13.62 28.381</vector3>
                     <vector3 dictRef="g:coupling.g">-5.267 -4.86 10.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.924 -4.543 9.467</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">0.6744 0.6891 0.2651 -0.5144 0.6961 -0.5008 -0.5297 0.2014 0.824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.018 -0.0166 0.0346</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.591 -8.868 18.459</vector3>
                     <vector3 dictRef="g:coupling.g">-3.422 -3.164 6.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.199 -2.958 6.157</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">-0.4802 -0.3328 0.8116 -0.3473 0.9218 0.1725 0.8055 0.199 0.5582</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0208 -0.019 0.0399</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.112 -10.162 21.274</vector3>
                     <vector3 dictRef="g:coupling.g">-3.965 -3.626 7.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.707 -3.39 7.096</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.6643 -0.2832 0.6917 0.7432 0.3488 -0.571 -0.0795 0.8934 0.4422</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0067 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.719 -3.557 7.276</vector3>
                     <vector3 dictRef="g:coupling.g">-1.327 -1.269 2.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.241 -1.186 2.427</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.6863 -0.3992 -0.6079 0.6391 0.73 0.2421 0.3471 -0.5547 0.7562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0064 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.585 -3.427 7.012</vector3>
                     <vector3 dictRef="g:coupling.g">-1.279 -1.223 2.502</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.196 -1.143 2.339</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.8685 0.1267 -0.4793 0.4711 0.0899 0.8775 -0.1542 0.9879 -0.0184</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.008 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.381 -4.284 8.665</vector3>
                     <vector3 dictRef="g:coupling.g">-1.563 -1.529 3.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.461 -1.429 2.89</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.9606 0.2469 -0.1277 0.0075 0.4363 0.8998 -0.2778 0.8653 -0.4172</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0075 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.131 -4.011 8.143</vector3>
                     <vector3 dictRef="g:coupling.g">-1.474 -1.431 2.906</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.378 -1.338 2.716</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.0262 -0.199 0.9796 0.9866 -0.1633 -0.0068 0.1613 0.9663 0.2006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0182 -0.0153 0.0335</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.694 -8.177 17.871</vector3>
                     <vector3 dictRef="g:coupling.g">-3.459 -2.918 6.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.234 -2.728 5.961</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.2577 0.6733 0.693 0.9651 -0.1452 -0.2179 -0.0461 0.725 -0.6872</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0165 -0.0138 0.0304</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.83 -7.387 16.217</vector3>
                     <vector3 dictRef="g:coupling.g">-3.151 -2.636 5.787</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.945 -2.464 5.409</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">-0.5372 0.0085 0.8434 0.8326 0.1649 0.5287 -0.1346 0.9863 -0.0957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0799 -0.0656 0.1454</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.08 -2.529 5.609</vector3>
                     <vector3 dictRef="g:coupling.g">-1.099 -0.902 2.002</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.027 -0.844 1.871</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.5722 0.1111 0.8125 0.7614 -0.44 -0.4761 0.3046 0.8911 -0.3364</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0192 -0.017 0.0362</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.581 -2.284 4.864</vector3>
                     <vector3 dictRef="g:coupling.g">-0.921 -0.815 1.736</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.861 -0.762 1.623</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.9372 0.0606 0.3435 -0.2808 -0.4529 0.8462 -0.2068 0.8895 0.4074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0182 -0.0168 0.035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.442 -2.253 4.694</vector3>
                     <vector3 dictRef="g:coupling.g">-0.871 -0.804 1.675</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.815 -0.751 1.566</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">0.7607 0.103 0.6409 -0.6435 0.2486 0.7239 0.0848 0.9631 -0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0067 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.925 -0.895 1.82</vector3>
                     <vector3 dictRef="g:coupling.g">-0.33 -0.319 0.649</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.309 -0.298 0.607</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.7999 0.0835 0.5942 -0.5634 -0.2366 0.7916 -0.2067 0.968 0.1423</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0067 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.916 -0.898 1.815</vector3>
                     <vector3 dictRef="g:coupling.g">-0.327 -0.321 0.648</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.306 -0.3 0.605</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">0.8199 -0.0338 0.5715 -0.5717 0.0053 0.8204 0.0307 0.9994 0.015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0043 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.578 -0.573 1.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 -0.204 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.191 0.384</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8125 0.2683 0.5175 -0.5398 0.6816 0.4941 -0.2202 -0.6808 0.6986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0168 -0.0153 0.0322</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.259 -2.059 4.318</vector3>
                     <vector3 dictRef="g:coupling.g">-0.806 -0.735 1.541</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.753 -0.687 1.44</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.4794 -0.2147 0.8509 0.6803 0.7035 -0.2058 -0.5544 0.6775 0.4833</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0153 -0.0141 0.0294</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.056 -1.886 3.942</vector3>
                     <vector3 dictRef="g:coupling.g">-0.734 -0.673 1.407</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.686 -0.629 1.315</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.0696 0.2007 0.9772 0.786 -0.5922 0.1776 0.6143 0.7804 -0.1165</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0107 0.0241</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.8 -1.432 3.231</vector3>
                     <vector3 dictRef="g:coupling.g">-0.642 -0.511 1.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.6 -0.478 1.078</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">0.8359 0.2656 -0.4803 0.5397 -0.557 0.6313 0.0999 0.7869 0.6089</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0099 0.0214</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.545 -1.332 2.877</vector3>
                     <vector3 dictRef="g:coupling.g">-0.551 -0.475 1.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.515 -0.444 0.96</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">-0.3693 0.3453 0.8628 0.9253 0.2233 0.3067 -0.0867 0.9115 -0.402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0051 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.818 -2.703 5.521</vector3>
                     <vector3 dictRef="g:coupling.g">-1.005 -0.965 1.97</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.94 -0.902 1.842</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.588 -0.2832 0.7576 0.7022 0.2861 0.6519 -0.4013 0.9154 0.0306</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.005 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.825 -2.69 5.515</vector3>
                     <vector3 dictRef="g:coupling.g">-1.008 -0.96 1.968</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.942 -0.897 1.84</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">0.3832 0.2232 0.8963 0.8884 -0.3546 -0.2915 0.2528 0.908 -0.3342</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0037 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.111 -1.985 4.096</vector3>
                     <vector3 dictRef="g:coupling.g">-0.753 -0.708 1.461</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.704 -0.662 1.366</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.9692 0.1886 0.1585 -0.0824 -0.3581 0.93 -0.2322 0.9144 0.3315</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0036 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.031 -1.933 3.964</vector3>
                     <vector3 dictRef="g:coupling.g">-0.725 -0.69 1.414</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.678 -0.645 1.322</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.6704 0.0402 0.7409 0.7415 -0.0016 -0.6709 -0.0258 0.9992 -0.0309</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.339 -1.317 2.655</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.47 0.948</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.446 -0.439 0.886</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">0.0392 -0.1442 0.9888 0.9801 -0.187 -0.0662 0.1944 0.9717 0.134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0037 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.991 -1.967 3.958</vector3>
                     <vector3 dictRef="g:coupling.g">-0.71 -0.702 1.412</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.664 -0.656 1.32</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">0.6113 0.423 0.6689 0.7093 -0.6677 -0.226 -0.3511 -0.6126 0.7081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0071 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.94 -3.785 7.725</vector3>
                     <vector3 dictRef="g:coupling.g">-1.406 -1.351 2.757</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.314 -1.263 2.577</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">0.6581 -0.1192 0.7434 0.5376 0.7657 -0.3531 -0.5272 0.632 0.568</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0065 0.0132</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.566 -3.49 7.056</vector3>
                     <vector3 dictRef="g:coupling.g">-1.272 -1.245 2.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.189 -1.164 2.354</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">0.6882 0.457 0.5635 -0.6109 0.784 0.1103 -0.3913 -0.4201 0.8188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0282 -0.0266 0.0547</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.042 -14.168 29.21</vector3>
                     <vector3 dictRef="g:coupling.g">-5.367 -5.056 10.423</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.018 -4.726 9.744</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">0.728 -0.1229 0.6745 0.3773 0.8932 -0.2445 -0.5724 0.4325 0.6966</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0232 -0.0228 0.0459</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.362 -12.15 24.512</vector3>
                     <vector3 dictRef="g:coupling.g">-4.411 -4.335 8.746</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.123 -4.053 8.176</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">-0.3518 0.7223 0.5954 0.9345 0.3084 0.178 0.0551 -0.619 0.7835</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0124 0.0249</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.706 -6.59 13.296</vector3>
                     <vector3 dictRef="g:coupling.g">-2.393 -2.351 4.744</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.237 -2.198 4.435</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">0.037 -0.33 0.9432 0.6634 0.714 0.2238 0.7473 -0.6175 -0.2454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0125 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.9 -6.689 13.589</vector3>
                     <vector3 dictRef="g:coupling.g">-2.462 -2.387 4.849</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.302 -2.231 4.533</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.1793 0.1902 0.9652 0.7235 -0.6903 0.0017 0.6666 0.698 -0.2614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0063 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.535 -3.359 6.894</vector3>
                     <vector3 dictRef="g:coupling.g">-1.261 -1.199 2.46</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.179 -1.12 2.3</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.8585 0.375 -0.3498 0.5124 -0.5999 0.6145 -0.0206 0.7068 0.7072</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0059 0.0119</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.212 -3.145 6.357</vector3>
                     <vector3 dictRef="g:coupling.g">-1.146 -1.122 2.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.071 -1.049 2.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.2668 0.0379 0.963 0.7682 -0.5951 0.2362 0.582 0.8028 0.1297</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0079 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.326 -4.192 8.518</vector3>
                     <vector3 dictRef="g:coupling.g">-1.543 -1.496 3.039</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.443 -1.398 2.841</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.4961 -0.3064 0.8124 0.8186 -0.4768 0.3201 0.2893 0.8239 0.4874</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0068 0.0138</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.741 -3.631 7.372</vector3>
                     <vector3 dictRef="g:coupling.g">-1.335 -1.296 2.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.248 -1.211 2.459</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">0.01 0.1043 0.9945 -0.5827 0.8089 -0.079 0.8126 0.5787 -0.0689</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0215 -0.0198 0.0413</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.466 -10.568 22.034</vector3>
                     <vector3 dictRef="g:coupling.g">-4.091 -3.771 7.862</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.825 -3.525 7.35</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.74 0.3959 -0.5437 -0.63 0.6912 -0.3541 0.2356 0.6045 0.7609</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0176 -0.0168 0.0345</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.417 -8.985 18.401</vector3>
                     <vector3 dictRef="g:coupling.g">-3.36 -3.206 6.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.141 -2.997 6.138</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">0.3772 -0.2175 0.9002 -0.3406 0.8713 0.3532 0.8612 0.4398 -0.2546</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0262 -0.0035 0.0297</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.509 -0.47 3.979</vector3>
                     <vector3 dictRef="g:coupling.g">-1.252 -0.168 1.42</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.171 -0.157 1.327</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">-0.3113 0.7896 0.5289 -0.0031 -0.5573 0.8303 0.9503 0.2568 0.1759</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0844 -0.0646 0.149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.328 -8.666 19.994</vector3>
                     <vector3 dictRef="g:coupling.g">-4.042 -3.092 7.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.778 -2.891 6.669</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">0.4382 0.6756 -0.5929 -0.4085 0.7373 0.5381 0.8007 0.0064 0.5991</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0246 -0.0029 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.301 -0.392 3.692</vector3>
                     <vector3 dictRef="g:coupling.g">-1.178 -0.14 1.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.101 -0.131 1.232</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.3081 0.8257 0.4725 -0.2014 -0.542 0.8159 0.9298 0.1562 0.3333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0174 -0.001 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.332 -0.131 2.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.832 -0.047 0.879</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.778 -0.044 0.822</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.0032 -0.4939 0.8695 0.9361 0.3044 0.1764 -0.3518 0.8145 0.4614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 4.0E-4 0.0145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.002 0.057 1.945</vector3>
                     <vector3 dictRef="g:coupling.g">-0.714 0.02 0.694</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.668 0.019 0.649</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">-0.3126 0.829 0.4637 0.2024 -0.4188 0.8852 0.9281 0.3705 -0.0369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0178 -0.0014 0.0191</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.385 -0.183 2.568</vector3>
                     <vector3 dictRef="g:coupling.g">-0.851 -0.065 0.916</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.796 -0.061 0.857</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">-0.5432 0.0136 0.8395 0.7281 0.5055 0.4629 -0.4181 0.8627 -0.2845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0383 -0.0303 0.0686</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.41 -16.18 36.59</vector3>
                     <vector3 dictRef="g:coupling.g">-7.283 -5.774 13.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.808 -5.397 12.205</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">-0.3195 0.8192 0.4763 0.5199 -0.2687 0.8109 0.7922 0.5067 -0.3401</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0142 -0.0036 0.0178</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.123 -1.8 8.923</vector3>
                     <vector3 dictRef="g:coupling.g">-2.542 -0.642 3.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.376 -0.6 2.976</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0063 -0.4931 0.8699 0.9529 0.2607 0.1547 -0.3031 0.83 0.4683</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.004 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.456 -2.006 6.462</vector3>
                     <vector3 dictRef="g:coupling.g">-1.59 -0.716 2.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.486 -0.669 2.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3062 0.8229 0.4787 -0.5043 -0.5667 0.6516 0.8074 -0.0419 0.5885</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0144 -0.0043 0.0187</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.25 -2.16 9.41</vector3>
                     <vector3 dictRef="g:coupling.g">-2.587 -0.771 3.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.418 -0.72 3.139</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8548 0.2268 -0.4669 -0.036 0.9232 0.3827 0.5178 -0.3103 0.7973</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 -0.008 0.0256</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.871 -3.997 12.867</vector3>
                     <vector3 dictRef="g:coupling.g">-3.165 -1.426 4.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.959 -1.333 4.292</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7531 -0.6043 0.26 0.2217 0.6052 0.7646 0.6194 0.5182 -0.5898</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0194 -0.0131 0.0325</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.719 -6.587 16.306</vector3>
                     <vector3 dictRef="g:coupling.g">-3.468 -2.35 5.818</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.242 -2.197 5.439</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2139 -0.0582 0.9751 0.1082 0.9935 0.0355 0.9708 -0.0979 -0.2188</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0025 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.186 0.182 -0.368</vector3>
                     <vector3 dictRef="g:coupling.g">0.066 0.065 -0.131</vector3>
                     <vector3 dictRef="g:coupling.ten">0.062 0.061 -0.123</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">0.0065 0.2291 0.9734 0.0251 0.9731 -0.2291 0.9997 -0.0259 -6.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.443 0.907</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.158 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.148 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</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">-0.0258 0.3877 0.9214 0.202 0.9048 -0.375 0.9791 -0.1764 0.1016</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.004 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.246 -2.13 4.376</vector3>
                     <vector3 dictRef="g:coupling.g">-0.801 -0.76 1.562</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.749 -0.711 1.46</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</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">-0.0834 0.1305 0.9879 -0.0162 0.9911 -0.1322 0.9964 0.027 0.0805</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.162 -1.13 2.292</vector3>
                     <vector3 dictRef="g:coupling.g">-0.415 -0.403 0.818</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.388 -0.377 0.764</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</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">0.3932 0.4364 0.8093 -0.1654 0.8994 -0.4047 0.9044 -0.0252 -0.4259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.461 -0.446 0.907</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.159 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.149 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</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">0.4009 0.3907 0.8286 -0.257 0.9161 -0.3077 0.8793 0.0897 -0.4677</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.241 -1.199 2.441</vector3>
                     <vector3 dictRef="g:coupling.g">-0.443 -0.428 0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.414 -0.4 0.814</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</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">0.5468 0.4189 0.7249 -0.0928 0.8908 -0.4448 0.8321 -0.1759 -0.526</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.003 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.667 -1.614 3.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.595 -0.576 1.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.556 -0.538 1.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</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">0.0539 0.045 0.9975 -0.2033 0.9786 -0.0332 0.9776 0.201 -0.0618</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0055 0.0114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.791 -0.741 1.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.264 0.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.264 -0.247 0.511</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</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">-0.1282 -0.0616 0.9898 -0.2662 0.9636 0.0255 0.9553 0.2603 0.1399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.0083 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.805 -4.435 9.24</vector3>
                     <vector3 dictRef="g:coupling.g">-1.715 -1.582 3.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.603 -1.479 3.082</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</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">0.0607 0.0718 0.9956 -0.3465 0.9369 -0.0465 0.9361 0.3421 -0.0817</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0036 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.988 -1.913 3.901</vector3>
                     <vector3 dictRef="g:coupling.g">-0.709 -0.683 1.392</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.663 -0.638 1.301</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</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">0.3569 0.1677 0.919 -0.208 0.9733 -0.0969 0.9107 0.1566 -0.3822</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0073 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 -0.978 2.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.349 0.761</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.326 0.711</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</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">0.3452 0.4776 0.8079 -0.4719 0.8324 -0.2905 0.8113 0.281 -0.5127</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0074 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.258 -3.925 8.182</vector3>
                     <vector3 dictRef="g:coupling.g">-1.519 -1.401 2.92</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.42 -1.309 2.729</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.11248863e+00 2.78748172e+00 5.29185123e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="82">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="82">26 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 1 9 9 9 9 9 8 6 1 1 6 1 1 6 1 1 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040700 0.000369405 -0.000755338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363134 -0.000990092 -0.000259841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001616563 0.002751613 -0.000089768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659760 0.003793635 -0.002195487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000727010 0.005005522 0.002326315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019560816 -0.000541674 -0.006919167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185227 0.000460066 0.000200396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345999 -0.000294755 0.000928871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856847 0.000407443 -0.000225181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144143 -0.000305742 -0.000378086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452657 -0.000860042 -0.000148655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006180172 0.020751883 -0.001729349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044532903 0.014083216 -0.023222093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399704 0.000231300 -0.000552922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000884111 -0.000139328 -0.000743724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000450806 -0.000410233 0.000834485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714977 -0.000058484 -0.000183225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110165 0.000057667 -0.000335833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104849 -0.000234436 0.000018309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110672 -0.000240138 -0.000116825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130168 0.000057426 0.000051661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003550802 0.000594497 0.001415873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002015679 0.000222172 -0.002164046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095052 -0.000067388 0.000016457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000212212 0.000008558 0.000069591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059513 -0.000061540 0.000131018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000249540 -0.000102059 0.000066491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000127172 -0.000035796 0.000029760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000234365 0.000190296 -0.000377608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127463 0.000194830 0.000227471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000584272 -0.001235342 0.000255518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109996 -0.000193320 -0.000065019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438496 0.000049495 -0.000037468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000103712 0.000074934 0.000253961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004945 0.000051012 -0.000053238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000107966 0.000277686 -0.000107262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000081736 0.000083882 0.000072403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005240675 -0.001609799 -0.002462835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060304 0.000042095 0.000038247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016930 -0.000101338 0.000172859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099028 -0.000008360 -0.000062494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111527 0.000007317 -0.000083001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003687 -0.000013240 -0.000009485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005829 -0.000000670 -0.000034627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015076 -0.000102919 0.000027836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016119 -0.000356543 0.000256125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040509 0.000004468 0.000112519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000817856 -0.000320369 -0.000161539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144038 0.000042773 -0.000154049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087332 0.000076128 0.000185879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002193 -0.000078661 -0.000117592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061250 0.000182196 -0.000540385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005456 0.000115903 0.000103361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004633 -0.000194904 -0.000380738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011550 -0.000001815 0.000028229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005628850 -0.007841220 -0.000075479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231460 -0.000035713 -0.000066500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571880 0.000481122 -0.000807120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049523 -0.000172034 0.000007307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264897 -0.000097337 0.000213357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000422507 -0.000014444 0.000207071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125145 0.000019404 -0.000024072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025362 0.000024989 -0.000104246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069308 0.000218054 0.000103862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128207 -0.000183939 0.000192411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000286873 -0.000047633 0.000003357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000213259 0.000047034 -0.000116920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001553 0.000018100 0.000006370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000601651 -0.000029381 0.000351851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235727 0.003433977 0.004267237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020366206 -0.001558605 0.018713457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040927585 -0.009789735 0.019220374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000743651 -0.004058036 -0.000108411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011127629 0.000257766 -0.010996516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001832196 -0.000323595 0.001601923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002057926 -0.001678294 0.001463761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004485677 0.002172994 0.000351386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004511702 0.001684967 0.001980861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023870 -0.000175700 -0.001317017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002133265 -0.005729960 0.004099302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001663222 0.000544095 0.001073822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007095035 -0.018795303 -0.003398180</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044532903</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005558307</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0136</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0126</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0128</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0124</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0118</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0121</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0119</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0118</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0123</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0118</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0121</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0118</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0125</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0119</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0114</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0115</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0112</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0112</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0109</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0110</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">6.0111</scalar>
               </module>
               <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">-1901.03704753766</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704867199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001134336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1901.03704874769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1901.03704875</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">6.0111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.837032055951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.473627842862e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.851165067408e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2117101 IEndB=     2117101 NGot= 13421772800 MDV= 13420351316</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420351316 LenY= 13419659924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 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">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="82">Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F O C H H C H H C H H C H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="82">57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 17 13 1 1 13 1 1 13 1 1 13 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00002 0.06163 0.00265 0.00337 0.00401 0.00396 -0.00014 0.00544 0.00511 0.00572 0.00752 -0.00011 -0.00008 0.00037 0.00059 0.00017 0.00003 0.00026 0.00025 0.00029 0.00030 -0.00000 0.00007 0.00018 0.00036 -0.00014 -0.00016 -0.00022 -0.00010 0.04049 0.00085 0.00033 0.00105 0.00115 0.00013 0.00306 0.00108 -0.00003 -0.00004 -0.00001 -0.00000 0.00015 0.00016 0.00001 0.00000 0.00056 0.00026 0.00064 0.00033 0.00009 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00208 0.01995 0.00221 0.00098 0.00260 0.00031 0.00080 0.00096 0.00077 0.00126 0.00628 0.00709 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 0.00001 -0.00002</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00070 4.97860 0.74459 0.94804 1.12571 1.11161 -0.04055 1.52945 1.43491 1.60709 2.11315 -0.12082 -0.08823 0.41091 0.65704 0.18900 0.03115 0.29474 0.27926 0.32586 0.33230 -0.00483 0.08297 0.20254 0.40161 -0.15945 -0.17943 -0.24663 -0.11447 3.27093 0.23782 0.09329 0.29576 0.32350 0.03619 0.85946 0.30331 -0.00941 -0.01146 -0.00858 -0.00198 0.17029 0.18267 0.01018 0.00423 0.62501 0.28675 0.71699 0.36788 0.10285 0.03904 -0.03648 0.00063 -0.00643 -0.00930 0.02924 0.01261 0.58319 5.60744 0.62231 0.27476 0.73029 0.08656 0.88932 1.01169 0.80630 1.32452 6.60441 7.45282 -0.00046 -0.00056 0.00015 -0.00016 -0.00903 0.00549 0.00162 -0.00298 0.00046 0.00162 0.02861 0.01190 -0.01779</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00025 1.77649 0.26569 0.33829 0.40168 0.39665 -0.01447 0.54574 0.51201 0.57345 0.75402 -0.04311 -0.03148 0.14662 0.23445 0.06744 0.01112 0.10517 0.09965 0.11627 0.11857 -0.00172 0.02960 0.07227 0.14330 -0.05690 -0.06403 -0.08801 -0.04084 1.16715 0.08486 0.03329 0.10553 0.11543 0.01291 0.30668 0.10823 -0.00336 -0.00409 -0.00306 -0.00071 0.06076 0.06518 0.00363 0.00151 0.22302 0.10232 0.25584 0.13127 0.03670 0.01393 -0.01302 0.00022 -0.00229 -0.00332 0.01043 0.00450 0.20810 2.00087 0.22206 0.09804 0.26059 0.03089 0.31733 0.36100 0.28771 0.47262 2.35662 2.65935 -0.00017 -0.00020 0.00005 -0.00006 -0.00322 0.00196 0.00058 -0.00106 0.00016 0.00058 0.01021 0.00425 -0.00635</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00023 1.66068 0.24837 0.31623 0.37550 0.37079 -0.01352 0.51017 0.47863 0.53607 0.70487 -0.04030 -0.02943 0.13707 0.21917 0.06304 0.01039 0.09831 0.09315 0.10869 0.11084 -0.00161 0.02768 0.06756 0.13396 -0.05319 -0.05985 -0.08227 -0.03818 1.09106 0.07933 0.03112 0.09865 0.10791 0.01207 0.28669 0.10117 -0.00314 -0.00382 -0.00286 -0.00066 0.05680 0.06093 0.00340 0.00141 0.20848 0.09565 0.23916 0.12271 0.03431 0.01302 -0.01217 0.00021 -0.00214 -0.00310 0.00975 0.00421 0.19453 1.87044 0.20758 0.09165 0.24360 0.02887 0.29665 0.33747 0.26895 0.44181 2.20299 2.48599 -0.00015 -0.00019 0.00005 -0.00005 -0.00301 0.00183 0.00054 -0.00099 0.00015 0.00054 0.00954 0.00397 -0.00593</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="82">1.210416 0.240457 -0.013604 0.005342 0.005907 0.012626 0.003190 -0.014008 0.009883 -0.006810 -0.009239 0.006727 0.013463 -0.000758 0.003650 0.002635 -0.000527 -0.006853 0.001863 -0.029106 -0.011640 -0.001568 0.020712 -0.006955 -0.004356 -0.008590 -0.007073 -0.014653 -0.015750 -0.058041 -0.013955 -0.014474 -0.006730 -0.005089 -0.004248 -0.016564 -0.001616 -0.000192 -0.009292 -0.005090 -0.001659 -0.003489 -0.002786 -0.002394 -0.003372 -0.004871 -0.001090 -0.008545 -0.005349 -0.015025 0.011401 0.000907 -0.005760 -0.001844 -0.004966 0.010991 -0.011039 0.021240 0.111421 0.009405 0.012911 0.002104 0.014648 -0.013444 0.009376 -0.002498 0.008002 -0.007426 0.006005 0.004576 0.004732 0.004454 0.002978 0.004654 0.002727 0.003413 0.007124 0.009069 0.004279 0.009555 0.005846 0.020610</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="82">0.230332 -0.047451 0.028344 -0.012291 0.004045 -0.003305 0.002749 -0.002340 -0.019935 0.025410 0.002044 -0.002163 -0.006395 0.003984 -0.002512 0.000649 0.004850 0.000520 -0.008219 -0.008195 -0.027069 -0.013214 -0.014862 0.011163 -0.002009 0.017049 0.009018 0.033413 0.002417 0.128942 0.026097 0.022806 0.011802 0.011308 0.008513 0.010403 0.005792 0.011057 0.009076 0.007551 0.007127 0.005846 0.005375 0.004870 0.006793 0.001026 0.000718 -0.011231 -0.010277 -0.000394 -0.000882 0.004094 0.003137 0.008232 0.007285 0.005928 0.005275 0.000438 -0.058777 -0.010123 -0.012628 0.008677 -0.011335 0.044112 -0.007417 0.008488 -0.011728 -0.006730 -0.008046 -0.002468 -0.002368 -0.002197 -0.001500 -0.003299 -0.002103 -0.003283 -0.003281 -0.004077 -0.001682 -0.005501 -0.003660 -0.011942</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="82">-1.440748 -0.193006 -0.014740 0.006949 -0.009953 -0.009321 -0.005939 0.016348 0.010053 -0.018600 0.007194 -0.004564 -0.007067 -0.003226 -0.001137 -0.003283 -0.004323 0.006333 0.006357 0.037300 0.038709 0.014782 -0.005850 -0.004208 0.006365 -0.008459 -0.001945 -0.018760 0.013334 -0.070901 -0.012143 -0.008332 -0.005072 -0.006219 -0.004265 0.006161 -0.004176 -0.010865 0.000216 -0.002461 -0.005468 -0.002357 -0.002589 -0.002476 -0.003421 0.003845 0.000372 0.019775 0.015626 0.015420 -0.010520 -0.005000 0.002622 -0.006388 -0.002319 -0.016919 0.005765 -0.021677 -0.052644 0.000719 -0.000284 -0.010781 -0.003313 -0.030669 -0.001959 -0.005991 0.003726 0.014156 0.002040 -0.002108 -0.002364 -0.002257 -0.001477 -0.001355 -0.000624 -0.000129 -0.003843 -0.004993 -0.002597 -0.004054 -0.002186 -0.008668</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="82">-1.545494 0.085576 -0.028095 -0.026323 -0.016861 -0.014527 -0.009014 -0.013286 -0.002082 0.006530 -0.003748 -0.008393 -0.005358 -0.006128 -0.005131 -0.004934 -0.006463 -0.004132 -0.000609 -0.002424 0.002821 -0.008101 0.009829 -0.000611 -0.003338 -0.002304 -0.004642 0.011429 -0.001993 -0.034255 0.012028 -0.010243 -0.000039 -0.005368 -0.000779 0.007821 -0.017083 0.013924 0.001795 -0.002412 -0.006872 0.001727 -0.002978 -0.000988 0.001054 0.004832 -0.006586 0.017713 -0.015721 -0.001325 -0.018514 0.008315 -0.000432 0.008270 0.003216 0.024344 0.007911 0.010732 0.058175 -0.003982 0.007659 -0.005179 0.011379 -0.040590 0.010615 -0.004679 0.003147 -0.007593 0.022856 -0.001115 0.000028 -0.000533 0.000257 -0.000309 0.000291 -0.001471 0.002379 0.003472 0.002532 0.003078 0.004556 0.002736</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="82">0.389238 -0.168061 -0.009774 0.032457 -0.004756 0.007415 0.001034 -0.016698 0.030882 -0.001043 0.001271 -0.006920 0.004000 -0.002633 0.005458 0.000304 0.001417 -0.004784 0.012325 -0.001230 0.031980 -0.021650 0.022487 -0.000418 0.005690 0.000192 0.002882 0.002028 0.000783 0.012588 -0.005556 -0.005016 -0.000115 -0.000728 0.000012 -0.008932 -0.013216 -0.001177 0.001905 0.001256 -0.000127 -0.000778 -0.001027 0.000056 0.000085 -0.005950 -0.006478 -0.032710 -0.026835 0.002050 -0.009688 -0.002780 -0.000364 0.001056 0.001728 0.000636 0.008394 -0.012842 0.043386 0.018676 0.008173 -0.001129 0.001455 0.016254 -0.004897 -0.001528 0.011992 0.019159 -0.025312 -0.001986 -0.000632 0.000409 -0.000524 -0.004003 -0.002728 -0.004949 -0.000981 0.001604 -0.000758 -0.006249 -0.006354 -0.012539</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="82">-0.525400 -0.111326 0.028240 -0.021632 0.005064 -0.004138 -0.001018 0.026060 0.000904 0.006327 -0.023013 0.003957 -0.001431 0.004471 -0.003054 -0.000190 -0.002031 0.011557 -0.000163 0.038401 0.008863 0.010373 0.006053 0.007438 -0.008093 -0.002483 -0.010361 0.008829 -0.025644 -0.016419 -0.015742 0.017249 -0.005629 0.002306 -0.000277 -0.026401 0.014911 -0.002816 0.013369 -0.006507 0.000436 -0.003885 0.003040 -0.000578 0.000911 -0.010137 0.007248 -0.030386 0.021692 -0.022263 0.007163 -0.003419 0.008643 0.001781 0.006758 0.000295 0.019850 0.000787 0.004835 0.011648 -0.003895 0.009917 -0.005429 -0.023485 -0.006737 0.007183 -0.002943 -0.007334 -0.014917 0.000266 -0.000023 -0.000047 -0.000039 0.000085 -0.000191 0.000953 -0.000241 0.000373 -0.000297 -0.001403 -0.002700 -0.001762</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">0.0355 0.3042 0.9519 0.6106 0.7475 -0.2617 0.7911 -0.5906 0.1592</matrix>
                     <vector3 dictRef="g:coupling.au">-1.5941 -0.8483 2.4424</vector3>
                     <vector3 dictRef="g:coupling.mhz">-27.599 -14.686 42.285</vector3>
                     <vector3 dictRef="g:coupling.g">-9.848 -5.24 15.088</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.206 -4.899 14.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2359 0.3483 0.9072 -0.3926 0.8881 -0.2389 0.8889 0.2999 -0.3463</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2795 -0.0553 0.3348</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.778 -2.134 12.912</vector3>
                     <vector3 dictRef="g:coupling.g">-3.846 -0.762 4.607</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.595 -0.712 4.307</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">-0.534 -0.5551 0.6378 0.7472 0.0433 0.6632 -0.3957 0.8307 0.3916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0311 -0.0239 0.055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.178 -3.208 7.386</vector3>
                     <vector3 dictRef="g:coupling.g">-1.491 -1.145 2.635</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.394 -1.07 2.464</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">0.6483 0.751 -0.125 -0.414 0.4856 0.7699 0.639 -0.4474 0.6257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0314 -0.0241 0.0556</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.215 -3.24 7.455</vector3>
                     <vector3 dictRef="g:coupling.g">-1.504 -1.156 2.66</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.406 -1.081 2.487</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">0.5332 0.7031 -0.4705 0.4609 0.2249 0.8585 0.7094 -0.6746 -0.2041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0112 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.628 -1.5 3.128</vector3>
                     <vector3 dictRef="g:coupling.g">-0.581 -0.535 1.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.543 -0.5 1.043</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">0.5521 0.7369 -0.39 0.0069 0.4637 0.886 0.8337 -0.4919 0.2509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 -0.0114 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.61 -1.534 3.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.575 -0.547 1.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.537 -0.512 1.049</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">0.2501 0.3597 0.8989 0.6547 0.6212 -0.4307 0.7134 -0.6962 0.0802</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.006 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.813 -0.811 1.624</vector3>
                     <vector3 dictRef="g:coupling.g">-0.29 -0.289 0.58</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.271 -0.271 0.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.8098 0.5851 -0.0442 0.4696 -0.6011 0.6467 -0.3518 0.5444 0.7615</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0227 -0.02 0.0427</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.046 -2.684 5.729</vector3>
                     <vector3 dictRef="g:coupling.g">-1.087 -0.958 2.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.016 -0.895 1.911</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">0.5595 0.6231 -0.5465 -0.4335 0.782 0.4478 0.7064 -0.0137 0.7077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0226 -0.0183 0.0409</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.032 -2.451 5.483</vector3>
                     <vector3 dictRef="g:coupling.g">-1.082 -0.874 1.957</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.012 -0.817 1.829</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">0.1582 -0.1592 0.9745 0.9705 -0.1566 -0.1832 0.1817 0.9747 0.1298</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0198 -0.0077 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.657 -1.029 3.686</vector3>
                     <vector3 dictRef="g:coupling.g">-0.948 -0.367 1.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.886 -0.343 1.23</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">0.2018 0.7399 0.6417 0.9751 -0.0902 -0.2027 0.0921 -0.6667 0.7396</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0189 -0.0092 0.0281</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.541 -1.229 3.77</vector3>
                     <vector3 dictRef="g:coupling.g">-0.907 -0.438 1.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.848 -0.41 1.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.4424 0.0293 0.8963 0.4148 0.8794 -0.2335 0.7951 -0.4751 -0.3769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0072 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.188 -3.827 8.015</vector3>
                     <vector3 dictRef="g:coupling.g">-1.494 -1.366 2.86</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.397 -1.277 2.674</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.0296 0.672 0.74 0.3037 0.6993 -0.6471 0.9523 -0.2438 0.1834</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0074 0.0156</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.379 -3.947 8.326</vector3>
                     <vector3 dictRef="g:coupling.g">-1.562 -1.409 2.971</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.461 -1.317 2.777</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.2958 -0.5592 0.7744 0.8011 0.2964 0.52 -0.5203 0.7742 0.3603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0047 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.907 -2.526 5.433</vector3>
                     <vector3 dictRef="g:coupling.g">-1.037 -0.901 1.939</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.97 -0.843 1.812</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.5058 0.8621 -0.0298 -0.4079 0.2695 0.8723 0.7601 -0.4291 0.488</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0046 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.89 -2.472 5.362</vector3>
                     <vector3 dictRef="g:coupling.g">-1.031 -0.882 1.913</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.964 -0.825 1.789</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">0.5977 0.7091 -0.3741 0.2115 0.3106 0.9267 0.7733 -0.633 0.0357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.819 -1.749 3.568</vector3>
                     <vector3 dictRef="g:coupling.g">-0.649 -0.624 1.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.607 -0.583 1.19</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">0.7859 0.43 -0.4443 0.2885 0.3806 0.8786 -0.5469 0.8187 -0.1751</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0047 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.596 -2.528 5.123</vector3>
                     <vector3 dictRef="g:coupling.g">-0.926 -0.902 1.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.866 -0.843 1.709</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.7017 0.6557 -0.2787 0.665 -0.4623 0.5866 -0.2558 0.5969 0.7604</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0082 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.703 -4.375 9.078</vector3>
                     <vector3 dictRef="g:coupling.g">-1.678 -1.561 3.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.569 -1.459 3.028</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">0.6152 0.6121 -0.4969 -0.4595 0.7905 0.4049 0.6407 -0.0207 0.7675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0079 0.0166</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.642 -4.241 8.883</vector3>
                     <vector3 dictRef="g:coupling.g">-1.656 -1.513 3.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.548 -1.415 2.963</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">0.5945 0.7059 -0.3851 0.8037 -0.5063 0.3126 -0.0257 0.4954 0.8683</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0312 -0.0281 0.0592</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.64 -14.97 31.61</vector3>
                     <vector3 dictRef="g:coupling.g">-5.938 -5.342 11.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.551 -4.993 10.544</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">0.4807 0.8112 -0.333 0.7629 -0.5741 -0.2973 0.4324 0.1111 0.8948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.029 -0.0262 0.0553</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.493 -13.994 29.486</vector3>
                     <vector3 dictRef="g:coupling.g">-5.528 -4.993 10.521</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.168 -4.668 9.836</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">0.6246 0.7612 0.1744 -0.5537 0.5891 -0.5886 -0.5508 0.2711 0.7894</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.016 0.0334</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.329 -8.518 17.847</vector3>
                     <vector3 dictRef="g:coupling.g">-3.329 -3.039 6.368</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.112 -2.841 5.953</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">-0.4258 -0.2668 0.8646 -0.3201 0.9382 0.1319 0.8463 0.2206 0.4848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 -0.0174 0.0362</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.027 -9.265 19.291</vector3>
                     <vector3 dictRef="g:coupling.g">-3.578 -3.306 6.884</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.345 -3.09 6.435</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.4454 -0.3219 0.8355 0.8947 0.1957 -0.4016 -0.0342 0.9263 0.3751</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.893 -3.682 7.575</vector3>
                     <vector3 dictRef="g:coupling.g">-1.389 -1.314 2.703</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.299 -1.228 2.527</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">-0.3952 0.701 0.5936 0.8521 0.5212 -0.0482 0.3431 -0.4868 0.8033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0067 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.724 -3.585 7.309</vector3>
                     <vector3 dictRef="g:coupling.g">-1.329 -1.279 2.608</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.242 -1.196 2.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.9588 0.1106 0.2618 -0.2701 0.0685 0.9604 -0.0883 0.9915 -0.0955</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0087 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.697 -4.637 9.333</vector3>
                     <vector3 dictRef="g:coupling.g">-1.676 -1.654 3.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.567 -1.547 3.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.905 -0.0118 -0.4253 0.3607 0.5513 0.7523 -0.2256 0.8342 -0.5032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -0.0082 0.0165</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.464 -4.352 8.816</vector3>
                     <vector3 dictRef="g:coupling.g">-1.593 -1.553 3.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.489 -1.452 2.941</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.0464 -0.1526 0.9872 0.975 -0.222 0.0115 0.2174 0.963 0.1591</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0202 -0.0172 0.0375</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.789 -9.194 19.983</vector3>
                     <vector3 dictRef="g:coupling.g">-3.85 -3.281 7.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.599 -3.067 6.665</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.3411 0.7381 0.5821 0.9393 -0.2431 -0.2422 0.0373 -0.6294 0.7762</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0187 -0.0154 0.0342</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.992 -8.236 18.228</vector3>
                     <vector3 dictRef="g:coupling.g">-3.565 -2.939 6.504</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.333 -2.747 6.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">-0.5496 -0.0246 0.835 0.8162 0.1973 0.543 -0.1781 0.98 -0.0883</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0787 -0.0579 0.1366</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.035 -2.235 5.27</vector3>
                     <vector3 dictRef="g:coupling.g">-1.083 -0.797 1.881</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.012 -0.745 1.758</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.6377 0.0971 0.7641 0.7254 -0.4093 -0.5534 0.259 0.9072 -0.3315</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 -0.0165 0.0353</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.52 -2.214 4.735</vector3>
                     <vector3 dictRef="g:coupling.g">-0.899 -0.79 1.689</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.841 -0.739 1.579</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.9291 0.0822 0.3606 -0.2875 -0.4526 0.8441 -0.2326 0.8879 0.3969</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0173 -0.0159 0.0332</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.325 -2.13 4.455</vector3>
                     <vector3 dictRef="g:coupling.g">-0.83 -0.76 1.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.776 -0.71 1.486</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">0.6352 0.224 0.7391 0.7723 -0.184 -0.608 -2.0E-4 0.957 -0.2899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0066 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.923 -0.89 1.813</vector3>
                     <vector3 dictRef="g:coupling.g">-0.329 -0.317 0.647</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.308 -0.297 0.605</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.9447 0.2553 0.2056 -0.164 -0.175 0.9708 -0.2838 0.9509 0.1235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0065 0.0132</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.899 -0.874 1.773</vector3>
                     <vector3 dictRef="g:coupling.g">-0.321 -0.312 0.633</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.3 -0.291 0.591</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">0.9834 0.0635 0.17 -0.171 0.0109 0.9852 -0.0607 0.9979 -0.0216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0043 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.577 -0.573 1.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 -0.204 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.192 -0.191 0.383</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8054 0.2567 0.5342 -0.5527 0.6508 0.5206 0.214 0.7146 -0.666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0174 0.0374</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.683 -2.329 5.013</vector3>
                     <vector3 dictRef="g:coupling.g">-0.957 -0.831 1.789</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.895 -0.777 1.672</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.7572 0.1583 0.6337 0.3467 0.7248 -0.5954 -0.5535 0.6706 0.494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 -0.0146 0.0309</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.18 -1.963 4.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.778 -0.701 1.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.727 -0.655 1.382</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.2157 0.2526 0.9432 0.8033 -0.5033 0.3185 0.5552 0.8264 -0.0943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0094 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.523 -1.259 2.782</vector3>
                     <vector3 dictRef="g:coupling.g">-0.543 -0.449 0.993</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.508 -0.42 0.928</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">0.7349 0.3418 -0.5857 0.672 -0.4825 0.5617 0.0906 0.8065 0.5843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.009 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.339 -1.206 2.545</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.43 0.908</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.402 0.849</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">-0.378 0.352 0.8563 0.9111 0.3058 0.2765 -0.1645 0.8847 -0.4363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0055 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.036 -2.944 5.98</vector3>
                     <vector3 dictRef="g:coupling.g">-1.083 -1.051 2.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.013 -0.982 1.995</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.5152 -0.3067 0.8003 0.7101 0.3702 0.599 -0.48 0.8769 0.0271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0053 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.963 -2.854 5.817</vector3>
                     <vector3 dictRef="g:coupling.g">-1.057 -1.018 2.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.988 -0.952 1.94</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">0.491 0.2449 0.836 0.8551 -0.319 -0.4087 0.1665 0.9156 -0.366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0038 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.109 -2.007 4.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.753 -0.716 1.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.703 -0.669 1.373</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.948 0.2391 0.2099 -0.1166 -0.3526 0.9285 -0.296 0.9047 0.3064</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0036 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.008 -1.929 3.937</vector3>
                     <vector3 dictRef="g:coupling.g">-0.717 -0.688 1.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.67 -0.643 1.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.7343 0.1495 0.6621 -0.6659 -0.0307 0.7454 -0.1318 0.9883 -0.077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.357 -1.335 2.692</vector3>
                     <vector3 dictRef="g:coupling.g">-0.484 -0.476 0.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.453 -0.445 0.898</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">0.3384 -0.1173 0.9337 0.9355 -0.0652 -0.3473 0.1016 0.991 0.0876</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0035 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.87 -1.855 3.725</vector3>
                     <vector3 dictRef="g:coupling.g">-0.667 -0.662 1.329</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.624 -0.619 1.243</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">0.6253 0.41 0.664 0.6968 -0.6765 -0.2385 -0.3513 -0.6118 0.7087</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0075 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.279 -4.015 8.294</vector3>
                     <vector3 dictRef="g:coupling.g">-1.527 -1.433 2.959</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.427 -1.339 2.767</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">0.8378 0.2759 0.4712 0.1218 0.7468 -0.6537 -0.5323 0.6051 0.5921</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0067 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.683 -3.575 7.258</vector3>
                     <vector3 dictRef="g:coupling.g">-1.314 -1.276 2.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.228 -1.193 2.421</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">0.546 0.5176 0.6587 -0.6847 0.7288 -0.0052 -0.4828 -0.4481 0.7524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0312 -0.0277 0.0589</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.655 -14.754 31.409</vector3>
                     <vector3 dictRef="g:coupling.g">-5.943 -5.264 11.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.556 -4.921 10.477</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">0.8332 0.4545 0.3149 -0.2042 0.7821 -0.5887 -0.5139 0.4262 0.7445</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0241 -0.0225 0.0466</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.841 -12.005 24.846</vector3>
                     <vector3 dictRef="g:coupling.g">-4.582 -4.284 8.866</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.283 -4.004 8.288</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">-0.1024 0.8096 0.578 0.9934 0.1139 0.0164 0.0526 -0.5759 0.8158</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0161 -0.0151 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.603 -8.08 16.682</vector3>
                     <vector3 dictRef="g:coupling.g">-3.07 -2.883 5.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.869 -2.695 5.565</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">0.251 0.6996 -0.669 0.5811 0.4438 0.6822 0.7742 -0.56 -0.2951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0144 -0.0141 0.0285</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.67 -7.53 15.199</vector3>
                     <vector3 dictRef="g:coupling.g">-2.737 -2.687 5.424</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.558 -2.512 5.07</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.0093 0.31 0.9507 0.7872 -0.5885 0.1842 0.6166 0.7467 -0.2495</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.006 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.277 -3.18 6.457</vector3>
                     <vector3 dictRef="g:coupling.g">-1.169 -1.135 2.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.093 -1.061 2.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.7521 0.4762 -0.4556 0.6582 -0.5087 0.5549 -0.0325 0.7172 0.6961</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0057 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.101 -3.059 6.16</vector3>
                     <vector3 dictRef="g:coupling.g">-1.107 -1.091 2.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.034 -1.02 2.055</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.341 0.0776 0.9368 0.8039 -0.4925 0.3334 0.4872 0.8669 0.1056</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0065 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.535 -3.454 6.988</vector3>
                     <vector3 dictRef="g:coupling.g">-1.261 -1.232 2.494</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.179 -1.152 2.331</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.5809 -0.2554 0.7729 0.7849 -0.4271 0.4489 0.2154 0.8674 0.4486</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0057 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.122 -3.056 6.178</vector3>
                     <vector3 dictRef="g:coupling.g">-1.114 -1.09 2.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.041 -1.019 2.061</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">-0.151 0.1479 0.9774 -0.6523 0.728 -0.2109 0.7427 0.6694 0.0134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -0.016 0.0329</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.056 -8.522 17.577</vector3>
                     <vector3 dictRef="g:coupling.g">-3.231 -3.041 6.272</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.021 -2.842 5.863</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7127 0.3327 -0.6175 -0.6438 0.6599 -0.3874 0.2786 0.6737 0.6845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0146 -0.0141 0.0287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.8 -7.521 15.321</vector3>
                     <vector3 dictRef="g:coupling.g">-2.783 -2.684 5.467</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.602 -2.509 5.111</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">0.2919 -0.1479 0.9449 -0.2898 0.9278 0.2348 0.9115 0.3424 -0.228</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0027 0.0285</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.458 -0.364 3.822</vector3>
                     <vector3 dictRef="g:coupling.g">-1.234 -0.13 1.364</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.153 -0.122 1.275</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">-0.3475 0.8497 0.3964 -0.0747 -0.4465 0.8916 0.9347 0.2803 0.2187</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0803 -0.0587 0.139</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.777 -7.877 18.654</vector3>
                     <vector3 dictRef="g:coupling.g">-3.846 -2.811 6.656</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.595 -2.627 6.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">0.4284 0.649 -0.6287 -0.5013 0.7496 0.4322 0.7518 0.13 0.6465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.024 -7.0E-4 0.0248</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.225 -0.1 3.325</vector3>
                     <vector3 dictRef="g:coupling.g">-1.151 -0.036 1.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.076 -0.033 1.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.3221 0.8754 0.3604 -0.2607 -0.448 0.8552 0.9101 0.1815 0.3725</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -7.0E-4 0.0178</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.288 -0.099 2.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.816 -0.035 0.852</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.763 -0.033 0.796</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.0597 -0.3967 0.916 0.9245 0.3241 0.2006 -0.3765 0.8588 0.3474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 0.0 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.013 0.006 2.007</vector3>
                     <vector3 dictRef="g:coupling.g">-0.718 0.002 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.672 0.002 0.67</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">-0.3232 0.8748 0.3609 0.1509 -0.3288 0.9323 0.9342 0.3557 -0.0257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0178 -0.0012 0.0189</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.386 -0.156 2.542</vector3>
                     <vector3 dictRef="g:coupling.g">-0.851 -0.056 0.907</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.796 -0.052 0.848</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">-0.5503 -0.0324 0.8343 0.7028 0.5215 0.4839 -0.4508 0.8526 -0.2642</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0405 -0.0324 0.0729</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.596 -17.273 38.87</vector3>
                     <vector3 dictRef="g:coupling.g">-7.706 -6.164 13.87</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.204 -5.762 12.966</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">-0.3223 0.8766 0.3574 0.4785 -0.175 0.8605 0.8168 0.4483 -0.363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 -0.0033 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.064 -1.663 8.728</vector3>
                     <vector3 dictRef="g:coupling.g">-2.521 -0.594 3.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.356 -0.555 2.911</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0695 -0.3953 0.9159 0.9508 0.2517 0.1807 -0.302 0.8834 0.3584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.004 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.508 -2.022 6.53</vector3>
                     <vector3 dictRef="g:coupling.g">-1.608 -0.722 2.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.504 -0.675 2.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3204 0.876 0.3604 -0.5538 -0.4819 0.6791 0.7686 0.018 0.6395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 -0.004 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.076 -1.991 9.067</vector3>
                     <vector3 dictRef="g:coupling.g">-2.525 -0.711 3.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.36 -0.664 3.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8612 0.2649 -0.4337 -0.0959 0.9228 0.3731 0.4991 -0.2797 0.8202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0194 -0.0089 0.0283</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.748 -4.473 14.221</vector3>
                     <vector3 dictRef="g:coupling.g">-3.478 -1.596 5.074</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.252 -1.492 4.744</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6963 -0.6615 0.2784 0.2523 0.5887 0.768 0.6719 0.4645 -0.5768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0177 0.0435</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.971 -8.894 21.865</vector3>
                     <vector3 dictRef="g:coupling.g">-4.628 -3.174 7.802</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.327 -2.967 7.294</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2939 0.624 0.724 -0.0573 0.7676 -0.6383 0.9541 -0.1461 -0.2614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0026 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.194 0.189 -0.383</vector3>
                     <vector3 dictRef="g:coupling.g">0.069 0.067 -0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">0.065 0.063 -0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">0.0817 0.3302 0.9404 -0.033 0.9439 -0.3286 0.9961 0.0042 -0.0881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0024 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.326 -0.317 0.643</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.113 0.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.106 0.214</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</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">-0.0351 0.2894 0.9566 0.0934 0.9539 -0.2852 0.995 -0.0793 0.0605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.22 -1.193 2.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.435 -0.426 0.861</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.407 -0.398 0.805</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</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">0.0903 0.3288 0.9401 -0.0914 0.9427 -0.3209 0.9917 0.057 -0.1152</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.822 -0.807 1.629</vector3>
                     <vector3 dictRef="g:coupling.g">-0.293 -0.288 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.274 -0.269 0.543</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</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">0.3838 0.5678 0.7282 -0.2306 0.8226 -0.5198 0.8942 -0.0315 -0.4466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.456 -0.438 0.894</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.156 0.319</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.146 0.298</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</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">0.3987 0.5011 0.7681 -0.2861 0.8637 -0.4149 0.8713 0.0543 -0.4877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.155 -1.125 2.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.401 0.813</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.375 0.76</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</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">0.5401 0.5943 0.5959 -0.2387 0.7871 -0.5687 0.807 -0.1649 -0.567</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0035 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.955 -1.881 3.836</vector3>
                     <vector3 dictRef="g:coupling.g">-0.698 -0.671 1.369</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.652 -0.627 1.28</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</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">0.0433 0.2024 0.9783 -0.2252 0.956 -0.1878 0.9733 0.2122 -0.087</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0038 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.528 -0.509 1.037</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.182 0.37</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.176 -0.17 0.346</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</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">-0.1291 0.0725 0.989 -0.2285 0.9683 -0.1008 0.965 0.239 0.1084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.761 -2.633 5.394</vector3>
                     <vector3 dictRef="g:coupling.g">-0.985 -0.939 1.925</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.921 -0.878 1.799</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</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">0.0157 0.247 0.9689 -0.3579 0.9062 -0.2253 0.9336 0.3433 -0.1026</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0026 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.433 -1.392 2.824</vector3>
                     <vector3 dictRef="g:coupling.g">-0.511 -0.497 1.008</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.478 -0.464 0.942</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</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">0.2681 0.387 0.8823 -0.3004 0.9037 -0.3051 0.9154 0.1832 -0.3585</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0061 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.881 -0.812 1.693</vector3>
                     <vector3 dictRef="g:coupling.g">-0.314 -0.29 0.604</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.294 -0.271 0.565</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</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">0.2509 0.5084 0.8238 -0.5086 0.7933 -0.3347 0.8236 0.335 -0.4576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0054 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.088 -2.903 5.991</vector3>
                     <vector3 dictRef="g:coupling.g">-1.102 -1.036 2.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.03 -0.968 1.998</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2186120.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-05-21T17:17:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">5-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.49463409e+00 3.02726724e+00 4.95034657e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7990 7.6945 1.2583</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.6730</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-261.8306 -220.6878 -236.1126</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6692 -2.4028 2.6910</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.2869 18.8558 3.4310 -1.6692 -2.4028 2.6910</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.4782 41.6504 1.6751 -35.9314 106.6401 41.8239 11.2685 10.5080 -8.9820 -32.8977</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14167.6500 -7443.3994 -3381.0032 187.6336 77.7969 88.3074 2.9306 -45.9257 11.5604 -3601.4887 -2873.4689 -1803.5787 -72.4694 35.8890 12.4619</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a69" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a68" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a74" order="S"/>
                  <bond atomRefs2="a71 a77" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">531.1494159999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H19N.C9H18N.C6F5.C4H8O.Fe/c2*1-8(2)6-5-7-9(3,4)10-8;7-2-1-3(8)5(10)6(11)4(2)9;1-2-4-5-3-1;/h10H,5-7H2,1-4H3;5-7H2,1-4H3;;1-4H2;/q;-1;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,38,37,39,35,33,34,31,32,30;8,10,9,11,7,5,6,3,4,2;59,58,60,63,61,62,69,68,65,67,66;77,80,71,74,70;1/E:2*(1,2,3,4)(6,7)(8,9);(2,3)(4,5)(7,8)(9,10);(1,2)(3,4);/CRV:;10-1;1.2,2.3,3.3,4.3,5.3,6.3;;/rA:82FeNCCCCCCCCCHHHHHHHHHHHHHHHHHHNCCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3HFFFFFOCHHCHHCHHCHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s30;s30;s31;s32;s33s34;s31;s32;s31;s32;s33;s34;s33;s34;s35;s35;s36;s37;s36;s37;s36;s37;s38;s39;s38;s39;s38;s39;;s1s58;s59;s60;s61;s58s62;s30;s63;s62;s61;s60;s58;;s70;s71;s71;s70;s74;s74;s71;s77;s77;s74s77;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-N253</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MUMA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">TS disp with factor 0.5.</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G09RevE.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">240</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H45F5FeN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">UwB97XD/ChkBas</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="5">
               <atomArray>
                  <atom elementType="Fe"
                        id="a1"
                        x3="-0.228385"
                        y3="-0.034373"
                        z3="0.254065">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.166366"
                        y3="-1.30605"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                     </property>
                  </atom>
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                        id="a4"
                        x3="1.823331"
                        y3="-1.537848"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="2.614781"
                        y3="-3.01393"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="3.234481"
                        y3="-2.125829"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="3.232146"
                        y3="-3.366907"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
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                  </atom>
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                        id="a14"
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                        id="a23"
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                        id="a24"
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                        id="a25"
                        x3="1.420783"
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                        id="a29"
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                        z3="-0.718421">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a60"
                        x3="-2.904713"
                        y3="-0.279741"
                        z3="-1.381918">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="-4.204823"
                        y3="-0.696729"
                        z3="-1.638695">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a62"
                        x3="-4.891769"
                        y3="-1.383112"
                        z3="-0.645456">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a63"
                        x3="-4.271975"
                        y3="-1.628887"
                        z3="0.574274">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="-1.30806"
                        y3="2.088394"
                        z3="-0.371824">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a65"
                        x3="-4.937914"
                        y3="-2.280906"
                        z3="1.534027">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a66"
                        x3="-6.142987"
                        y3="-1.796907"
                        z3="-0.857921">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a67"
                        x3="-4.80419"
                        y3="-0.449054"
                        z3="-2.809605">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a68"
                        x3="-2.282515"
                        y3="0.402567"
                        z3="-2.383744">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a69"
                        x3="-2.413952"
                        y3="-1.426641"
                        z3="1.975413">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a70"
                        x3="5.639117"
                        y3="-1.090804"
                        z3="-1.254239">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="6.082892"
                        y3="-0.168576"
                        z3="-0.268157">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="6.201517"
                        y3="-0.720851"
                        z3="0.667176">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="7.060619"
                        y3="0.242179"
                        z3="-0.556192">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a74"
                        x3="4.857935"
                        y3="-0.356906"
                        z3="-2.179892">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a75"
                        x3="5.506412"
                        y3="0.207234"
                        z3="-2.869687">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a76"
                        x3="4.265737"
                        y3="-1.067927"
                        z3="-2.760851">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a77"
                        x3="5.016957"
                        y3="0.951498"
                        z3="-0.188179">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a78"
                        x3="4.526817"
                        y3="0.976164"
                        z3="0.788558">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a79"
                        x3="5.472124"
                        y3="1.931957"
                        z3="-0.353588">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a80"
                        x3="4.029412"
                        y3="0.587362"
                        z3="-1.313023">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a81"
                        x3="3.671603"
                        y3="1.458206"
                        z3="-1.867485">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a82"
                        x3="3.164338"
                        y3="0.057341"
                        z3="-0.898129">
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                        <scalar dataType="xsd:integer">0</scalar>
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               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
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                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
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                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
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                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a69" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
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                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
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                  <bond atomRefs2="a70 a74" order="S"/>
                  <bond atomRefs2="a71 a77" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
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               <formula concise="C28H45F5FeN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">531.1494159999996</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H19N.C9H18N.C6F5.C4H8O.Fe/c2*1-8(2)6-5-7-9(3,4)10-8;7-2-1-3(8)5(10)6(11)4(2)9;1-2-4-5-3-1;/h10H,5-7H2,1-4H3;5-7H2,1-4H3;;1-4H2;/q;-1;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,38,37,39,35,33,34,31,32,30;8,10,9,11,7,5,6,3,4,2;59,58,60,63,61,62,69,68,65,67,66;77,80,71,74,70;1/E:2*(1,2,3,4)(6,7)(8,9);(2,3)(4,5)(7,8)(9,10);(1,2)(3,4);/CRV:;10-1;1.2,2.3,3.3,4.3,5.3,6.3;;/rA:82FeNCCCCCCCCCHHHHHHHHHHHHHHHHHHNCCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3HFFFFFOCHHCHHCHHCHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s30;s30;s31;s32;s33s34;s31;s32;s31;s32;s33;s34;s33;s34;s35;s35;s36;s37;s36;s37;s36;s37;s38;s39;s38;s39;s38;s39;;s1s58;s59;s60;s61;s58s62;s30;s63;s62;s61;s60;s58;;s70;s71;s71;s70;s74;s74;s71;s77;s77;s74s77;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">TS disp with factor 0.5.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">56 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 19 19 19 19 19 16 12 1 1 12 1 1 12 1 1 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">55.9349393 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">-13.9100000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /ichec/packages/gaussian/09e01/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "FeTMP2-fix-scan-ts-disp-bb-NITHF.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 56 58 58 58 59 60 60 61 61 62 62 63 70 70 71 71 71 74 74 74 77 77 77 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">2 59 3 4 5 8 10 6 9 11 7 12 14 7 13 15 16 17 18 20 22 19 21 23 24 26 28 25 27 29 72 31 32 64 33 36 38 34 37 39 35 40 42 35 41 43 44 45 46 48 50 47 49 51 52 54 56 53 55 57 78 59 63 69 60 61 68 62 67 63 66 65 71 74 72 73 77 75 76 80 78 79 80 81 82</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="85">1.8941 2.1088 1.4811 1.474 1.5437 1.5377 1.5456 1.5399 1.5318 1.5471 1.523 1.0948 1.0965 1.5236 1.0972 1.0969 1.0946 1.0969 1.0949 1.097 1.0946 1.0947 1.0985 1.0943 1.0958 1.0909 1.0942 1.0961 1.0905 1.0939 2.4511 1.5037 1.5072 1.0241 1.5397 1.5312 1.5309 1.5405 1.5316 1.5345 1.5279 1.099 1.0954 1.5284 1.0992 1.0956 1.0942 1.0963 1.0939 1.0959 1.0937 1.0937 1.0956 1.0942 1.0935 1.089 1.0928 1.0935 1.0902 1.0903 2.6242 1.3839 1.3877 1.3588 1.3816 1.3893 1.3625 1.3891 1.3385 1.3901 1.3349 1.3378 1.4212 1.4162 1.0927 1.0989 1.5483 1.1021 1.0926 1.5263 1.0931 1.0935 1.5405 1.0926 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="162">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">2 1 1 3 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 12 4 4 4 7 7 13 5 5 5 6 6 16 3 3 3 18 18 20 4 4 4 19 19 21 3 3 3 24 24 26 4 4 4 25 25 27 6 31 31 32 30 30 30 33 33 36 30 30 30 34 34 37 31 31 31 35 35 40 32 32 32 35 35 41 33 33 33 34 34 44 31 31 31 46 46 48 32 32 32 47 47 49 31 31 31 52 52 54 32 32 32 53 53 55 38 59 59 63 1 1 58 59 59 61 60 60 62 61 61 63 58 58 62 71 70 70 70 72 72 73 13 70 70 70 75 75 76 71 71 71 78 78 79 56 74 74 74 77 77 81</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 56 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 70 71 71 71 71 71 71 72 74 74 74 74 74 74 77 77 77 77 77 77 78 80 80 80 80 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">59 3 4 4 5 8 10 8 10 10 6 9 11 9 11 11 7 12 14 12 14 14 7 13 15 13 15 15 6 16 17 16 17 17 18 20 22 20 22 22 19 21 23 21 23 23 24 26 28 26 28 28 25 27 29 27 29 29 72 32 64 64 33 36 38 36 38 38 34 37 39 37 39 39 35 40 42 40 42 42 35 41 43 41 43 43 34 44 45 44 45 45 46 48 50 48 50 50 47 49 51 49 51 51 52 54 56 54 56 56 53 55 57 55 57 57 78 63 69 69 58 60 60 61 68 68 62 67 67 63 66 66 62 65 65 74 72 73 77 73 77 77 71 75 76 80 76 80 80 78 79 80 79 80 80 77 77 81 82 81 82 82</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="162">124.7096 116.9804 120.4868 118.3374 111.61 108.1662 112.8173 106.8512 110.0582 107.0348 111.2767 107.4606 113.2534 108.2706 109.8769 106.441 113.8059 108.8407 108.8365 107.353 110.8533 106.9004 112.2817 108.4866 109.3076 108.2958 111.0089 107.2982 108.9536 109.6041 110.9567 110.0688 110.6276 106.6086 110.3773 112.0859 110.6209 106.912 107.8486 108.8347 111.2364 110.4385 110.724 106.8798 108.603 108.8436 110.4181 112.5501 110.0106 107.3639 108.4042 107.9568 110.2837 112.813 110.2249 107.2092 108.5586 107.6007 143.1523 117.6437 103.7184 103.1314 109.7658 106.1178 111.5863 109.3695 111.7061 108.1068 109.2961 106.5905 112.4933 109.4444 110.7488 108.143 113.1896 108.2319 109.0159 108.8578 110.7304 106.5718 113.0748 108.473 108.8054 109.0151 110.6638 106.5809 110.5626 109.6811 110.336 109.686 110.4236 106.0509 109.9833 110.9792 111.9407 107.1461 107.9529 108.6727 109.6825 111.4446 111.8397 107.6683 108.1055 107.9496 109.0055 113.4977 110.4719 107.208 107.8683 108.5949 108.9052 113.1424 111.2878 107.0286 108.1156 108.1616 135.4004 124.3369 119.134 116.5261 117.9535 127.4474 114.4846 124.3322 119.448 116.2165 118.6165 121.6811 119.702 119.6224 120.1922 120.184 118.6037 121.8103 119.5854 106.8261 107.4485 109.7859 106.8763 108.4632 113.3391 110.8346 99.4519 110.4745 108.0158 104.4067 108.6166 110.9901 114.2289 111.7887 110.7472 103.4516 107.5515 111.7368 111.6116 104.028 102.2962 112.4975 110.136 113.0836 110.112 108.6044</array>
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                               size="162">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="243">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="243">59 59 2 2 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 8 8 8 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 5 5 5 8 8 8 2 2 2 9 9 9 11 11 11 2 2 2 6 6 6 11 11 11 2 2 2 6 6 6 9 9 9 3 3 3 12 12 12 14 14 14 4 4 4 13 13 13 15 15 15 4 7 15 6 32 32 32 64 64 64 31 31 31 64 64 64 30 30 30 36 36 36 38 38 38 30 30 30 33 33 33 38 38 38 30 30 30 33 33 33 36 36 36 30 30 30 37 37 37 39 39 39 30 30 30 34 34 34 39 39 39 30 30 30 34 34 34 37 37 37 31 31 31 40 40 40 42 42 42 32 32 32 41 41 41 43 43 43 31 52 54 38 63 63 69 69 59 59 69 69 1 1 58 58 59 59 68 68 60 60 67 67 61 61 66 66 74 74 74 71 71 71 70 73 77 70 70 70 72 72 72 73 73 73 70 70 70 75 75 75 76 76 76 71 79 80 71 71 71 78 78 78 79 79 79</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="243">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 13 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 38 38 38 56 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 62 62 62 62 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 71 71 71 74 74 74 74 74 74 74 74 74 77 77 77 77 77 77 77 77 77 77 77 77</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="243">2 2 59 59 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 72 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 56 56 56 78 59 59 59 59 63 63 63 63 60 60 60 60 61 61 61 61 62 62 62 62 63 63 63 63 71 71 71 74 74 74 72 72 72 77 77 77 77 77 77 77 77 77 80 80 80 80 80 80 80 80 80 78 78 78 80 80 80 80 80 80 80 80 80</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="243">3 4 58 60 5 8 10 5 8 10 6 9 11 6 9 11 7 12 14 7 12 14 7 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 7 13 15 7 13 15 7 13 15 19 21 23 19 21 23 19 21 23 25 27 29 25 27 29 25 27 29 6 16 17 6 16 17 6 16 17 5 16 17 5 16 17 5 16 17 72 72 72 71 33 36 38 33 36 38 34 37 39 34 37 39 35 40 42 35 40 42 35 40 42 46 48 50 46 48 50 46 48 50 52 54 56 52 54 56 52 54 56 35 41 43 35 41 43 35 41 43 47 49 51 47 49 51 47 49 51 53 55 57 53 55 57 53 55 57 34 44 45 34 44 45 34 44 45 33 44 45 33 44 45 33 44 45 78 78 78 77 1 60 1 60 62 65 62 65 61 68 61 68 62 67 62 67 63 66 63 66 58 65 58 65 72 73 77 75 76 80 13 13 13 78 79 80 78 79 80 78 79 80 77 81 82 77 81 82 77 81 82 56 56 56 74 81 82 74 81 82 74 81 82</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="243">42.6545 -113.9534 68.8884 -106.9851 158.5252 41.2579 -76.9417 -44.3491 -161.6164 80.184 -156.6245 -38.2537 79.0104 47.0774 165.4482 -77.2876 47.7296 -71.9394 171.896 165.7882 46.1193 -70.0454 -78.3339 161.9971 45.8325 178.1671 -62.7799 58.8844 57.8766 176.9296 -61.4061 -60.0028 59.0502 -179.2855 170.727 -69.3137 51.1168 -63.8951 56.0643 176.4947 51.8672 171.8265 -67.743 -52.7949 66.8558 -176.4429 -170.6773 -51.0267 65.6747 73.4548 -166.8946 -50.1932 -175.23 66.263 -54.3693 -54.9357 -173.4427 65.925 63.1467 -55.3603 -175.9926 -168.3453 71.8102 -48.4923 66.5319 -53.3126 -173.6151 -50.4858 -170.3303 69.3672 -54.7163 -175.2111 67.3164 65.7917 -54.7031 -172.1756 -177.7879 61.7173 -55.7552 56.9617 177.1702 -65.27 -62.8002 57.4083 174.9682 179.654 -60.1375 57.4224 160.7053 -77.1796 42.7186 152.7303 -50.8257 -168.9044 73.5639 62.2438 -55.8349 -173.3665 51.2581 169.4442 -72.1941 -62.1379 56.0483 174.41 50.9639 -69.7883 174.6712 167.0055 46.2533 -69.2872 -73.3562 165.8916 50.3511 175.7263 -65.888 55.7215 57.3851 175.7707 -62.6198 -64.4457 53.9399 175.5494 166.0476 -74.5501 47.6892 -70.6584 48.7439 170.9833 49.7216 169.1239 -68.6368 -51.9801 69.0649 -175.3659 -168.3665 -47.3215 68.2477 72.4986 -166.4564 -50.8873 -173.8781 66.9902 -53.9488 -55.7895 -174.9211 64.1399 64.9434 -54.1883 -175.1273 -157.4679 83.6496 -38.3784 79.8937 -38.9888 -161.0168 -40.0232 -158.9056 79.0663 -54.4411 -175.5245 68.0053 65.9558 -55.1277 -171.5978 -177.2025 61.7141 -54.7561 55.0818 176.1624 -67.3134 -65.6557 55.4249 171.9491 177.4359 -61.4835 55.0407 154.418 35.3673 -80.5081 -59.2644 -175.727 0.6739 4.9218 -178.6773 -0.2941 179.9826 179.0725 -0.6508 175.4324 -5.2593 -0.5626 178.7458 0.0769 179.8422 -179.2517 0.5135 0.3472 179.9217 -179.4228 0.1517 -0.2457 179.4839 -179.8203 -0.0907 150.4669 -91.7666 28.5072 78.2324 -163.0979 -41.1535 -64.2805 177.0974 53.5621 115.8085 -124.2766 -4.5693 -2.3664 117.5485 -122.7442 -124.5917 -4.6768 115.0305 36.4353 158.0771 -80.6143 -82.6016 39.0402 160.3489 154.1952 -84.163 37.1456 -155.5337 82.6928 -40.125 -18.6862 -139.9252 98.3806 -139.0993 99.6617 -22.0326 100.427 -20.812 -142.5063</array>
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                               size="243">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">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="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="240">0.00030 0.00101 0.00120 0.00142 0.00178 0.00202 0.00277 0.00311 0.00348 0.00372 0.00413 0.00450 0.00459 0.00474 0.00532 0.00552 0.00604 0.00636 0.00668 0.00750 0.00851 0.01228 0.01329 0.01421 0.01920 0.01973 0.02044 0.02160 0.02373 0.02497 0.02529 0.02621 0.02699 0.02739 0.02816 0.02873 0.02962 0.03082 0.03377 0.03402 0.03717 0.03756 0.03858 0.03943 0.03984 0.03984 0.04027 0.04089 0.04207 0.04258 0.04306 0.04373 0.04438 0.04481 0.04524 0.04535 0.04546 0.04563 0.04591 0.04607 0.04611 0.04635 0.04668 0.04685 0.04708 0.04751 0.04798 0.04824 0.04852 0.04865 0.04951 0.05117 0.05292 0.05324 0.05424 0.05444 0.05586 0.05723 0.05786 0.05821 0.06110 0.06326 0.06401 0.06479 0.06538 0.06712 0.07022 0.07058 0.07148 0.07199 0.07308 0.07336 0.07383 0.07579 0.07807 0.08151 0.08378 0.08654 0.08868 0.08987 0.09369 0.09508 0.09682 0.09936 0.10019 0.10644 0.10666 0.11104 0.11435 0.11904 0.12027 0.12153 0.12272 0.12360 0.12501 0.12512 0.12734 0.13043 0.13389 0.13537 0.13787 0.14002 0.14203 0.14343 0.14594 0.14731 0.14884 0.15077 0.15205 0.15332 0.15453 0.15502 0.15676 0.15842 0.15937 0.16052 0.16155 0.16627 0.17421 0.17795 0.17981 0.18249 0.18659 0.19480 0.19684 0.20272 0.20855 0.21123 0.21703 0.21920 0.22596 0.22862 0.23372 0.23869 0.24448 0.25008 0.25223 0.25333 0.26120 0.26265 0.26677 0.26692 0.26895 0.27468 0.27905 0.28105 0.28241 0.28449 0.28785 0.28945 0.29123 0.29983 0.30364 0.31061 0.31719 0.32202 0.32354 0.32547 0.32997 0.33189 0.33231 0.33524 0.33631 0.33705 0.33745 0.33772 0.33813 0.33887 0.33954 0.34028 0.34096 0.34125 0.34136 0.34177 0.34209 0.34255 0.34294 0.34302 0.34399 0.34461 0.34528 0.34581 0.34628 0.34662 0.34704 0.34714 0.34755 0.34795 0.34859 0.34909 0.34934 0.35007 0.35028 0.35112 0.35213 0.35303 0.35444 0.35513 0.35572 0.35721 0.36028 0.36236 0.36426 0.37114 0.38278 0.38612 0.39644 0.42705 0.43085 0.44183 0.45278 0.48138 0.48461 0.49606 0.49913 0.55083 0.82530 1.21959 4.18459 15.32042</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 88.35 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00116527 0.00002792 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000183 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="490">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243</array>
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                  </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>
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.307992e-07</scalar>
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               </module>
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         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1079823833</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H45F5FeN2O(5)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1265360 0.0746782 0.0611160</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 790 794 794 794 794 MxSgAt= 82 MxSgA2= 82.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">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">-1901.03704874771</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1901.03704875</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">6.0111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.837032055879e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.473627842880e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.851165067655e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2117101 IEndB=     2117101 NGot= 13421772800 MDV= 13420351316</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420351316 LenY= 13419659924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 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">6.0111</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    82.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     83 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">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 13421770396 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 96.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 249 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">249 vectors produced by pass 0 Test12= 1.90D-13 1.00D-09 XBig12= 2.98D+02 3.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">247 vectors produced by pass 1 Test12= 1.90D-13 1.00D-09 XBig12= 2.38D+01 6.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 2 Test12= 1.90D-13 1.00D-09 XBig12= 1.12D+00 2.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 3 Test12= 1.90D-13 1.00D-09 XBig12= 2.61D-02 2.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 4 Test12= 1.90D-13 1.00D-09 XBig12= 3.38D-04 1.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 5 Test12= 1.90D-13 1.00D-09 XBig12= 3.62D-06 1.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">240 vectors produced by pass 6 Test12= 1.90D-13 1.00D-09 XBig12= 3.30D-08 1.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 7 Test12= 1.90D-13 1.00D-09 XBig12= 2.78D-10 8.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 8 Test12= 1.90D-13 1.00D-09 XBig12= 2.87D-12 9.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 1.90D-13 1.00D-09 XBig12= 3.77D-14 9.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 10 Test12= 1.90D-13 1.00D-09 XBig12= 5.46D-16 1.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1824 with 249 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 343.78 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">384.057 4.224 337.473 7.541 -7.966 309.804</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">385.169 10.930 351.097 9.394 -17.050 378.752</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="82">Fe N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F O C H H C H H C H H C H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="82">57 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 17 13 1 1 13 1 1 13 1 1 13 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00002 0.06163 0.00265 0.00337 0.00401 0.00396 -0.00014 0.00544 0.00511 0.00572 0.00752 -0.00011 -0.00008 0.00037 0.00059 0.00017 0.00003 0.00026 0.00025 0.00029 0.00030 -0.00000 0.00007 0.00018 0.00036 -0.00014 -0.00016 -0.00022 -0.00010 0.04049 0.00085 0.00033 0.00105 0.00115 0.00013 0.00306 0.00108 -0.00003 -0.00004 -0.00001 -0.00000 0.00015 0.00016 0.00001 0.00000 0.00056 0.00026 0.00064 0.00033 0.00009 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00208 0.01995 0.00221 0.00098 0.00260 0.00031 0.00080 0.00096 0.00077 0.00126 0.00628 0.00709 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 0.00001 -0.00002</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00070 4.97860 0.74459 0.94804 1.12571 1.11161 -0.04055 1.52945 1.43491 1.60709 2.11315 -0.12082 -0.08823 0.41091 0.65704 0.18900 0.03115 0.29474 0.27926 0.32586 0.33230 -0.00483 0.08297 0.20254 0.40161 -0.15945 -0.17943 -0.24663 -0.11447 3.27093 0.23782 0.09329 0.29576 0.32350 0.03619 0.85946 0.30331 -0.00941 -0.01146 -0.00858 -0.00198 0.17029 0.18267 0.01018 0.00423 0.62501 0.28675 0.71699 0.36788 0.10285 0.03904 -0.03648 0.00063 -0.00643 -0.00930 0.02924 0.01261 0.58319 5.60744 0.62231 0.27477 0.73029 0.08656 0.88932 1.01170 0.80630 1.32453 6.60441 7.45282 -0.00046 -0.00056 0.00015 -0.00016 -0.00903 0.00549 0.00162 -0.00298 0.00046 0.00162 0.02861 0.01190 -0.01779</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00025 1.77649 0.26569 0.33829 0.40168 0.39665 -0.01447 0.54574 0.51201 0.57345 0.75402 -0.04311 -0.03148 0.14662 0.23445 0.06744 0.01112 0.10517 0.09965 0.11627 0.11857 -0.00172 0.02960 0.07227 0.14330 -0.05690 -0.06403 -0.08801 -0.04084 1.16715 0.08486 0.03329 0.10553 0.11543 0.01291 0.30668 0.10823 -0.00336 -0.00409 -0.00306 -0.00071 0.06076 0.06518 0.00363 0.00151 0.22302 0.10232 0.25584 0.13127 0.03670 0.01393 -0.01302 0.00022 -0.00229 -0.00332 0.01043 0.00450 0.20810 2.00087 0.22205 0.09804 0.26059 0.03089 0.31733 0.36100 0.28771 0.47262 2.35662 2.65935 -0.00017 -0.00020 0.00005 -0.00006 -0.00322 0.00196 0.00058 -0.00106 0.00016 0.00058 0.01021 0.00425 -0.00635</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.00023 1.66068 0.24837 0.31623 0.37550 0.37079 -0.01352 0.51017 0.47863 0.53607 0.70487 -0.04030 -0.02943 0.13707 0.21917 0.06304 0.01039 0.09831 0.09315 0.10870 0.11084 -0.00161 0.02768 0.06756 0.13396 -0.05319 -0.05985 -0.08227 -0.03818 1.09106 0.07933 0.03112 0.09865 0.10791 0.01207 0.28669 0.10117 -0.00314 -0.00382 -0.00286 -0.00066 0.05680 0.06093 0.00340 0.00141 0.20848 0.09565 0.23916 0.12271 0.03431 0.01302 -0.01217 0.00021 -0.00214 -0.00310 0.00975 0.00421 0.19453 1.87044 0.20758 0.09165 0.24360 0.02887 0.29665 0.33747 0.26895 0.44181 2.20299 2.48599 -0.00015 -0.00019 0.00005 -0.00005 -0.00301 0.00183 0.00054 -0.00099 0.00015 0.00054 0.00954 0.00397 -0.00593</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="82">1.210415 0.240457 -0.013604 0.005342 0.005907 0.012626 0.003190 -0.014008 0.009883 -0.006810 -0.009239 0.006727 0.013463 -0.000758 0.003650 0.002635 -0.000527 -0.006853 0.001863 -0.029106 -0.011640 -0.001568 0.020712 -0.006955 -0.004356 -0.008590 -0.007073 -0.014653 -0.015750 -0.058041 -0.013955 -0.014474 -0.006730 -0.005089 -0.004248 -0.016564 -0.001616 -0.000192 -0.009292 -0.005090 -0.001659 -0.003489 -0.002786 -0.002394 -0.003372 -0.004871 -0.001090 -0.008545 -0.005349 -0.015025 0.011401 0.000907 -0.005760 -0.001844 -0.004966 0.010991 -0.011039 0.021240 0.111421 0.009405 0.012911 0.002104 0.014648 -0.013444 0.009376 -0.002498 0.008002 -0.007426 0.006005 0.004576 0.004732 0.004454 0.002978 0.004654 0.002727 0.003413 0.007124 0.009069 0.004279 0.009555 0.005846 0.020610</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="82">0.230333 -0.047451 0.028344 -0.012291 0.004045 -0.003305 0.002749 -0.002340 -0.019935 0.025410 0.002044 -0.002163 -0.006395 0.003984 -0.002512 0.000649 0.004850 0.000520 -0.008219 -0.008195 -0.027069 -0.013214 -0.014862 0.011163 -0.002009 0.017049 0.009018 0.033413 0.002417 0.128942 0.026097 0.022806 0.011802 0.011308 0.008513 0.010403 0.005792 0.011057 0.009076 0.007551 0.007127 0.005846 0.005375 0.004870 0.006793 0.001026 0.000718 -0.011231 -0.010277 -0.000394 -0.000882 0.004094 0.003137 0.008232 0.007285 0.005928 0.005275 0.000438 -0.058777 -0.010123 -0.012628 0.008677 -0.011335 0.044112 -0.007417 0.008488 -0.011728 -0.006730 -0.008046 -0.002468 -0.002368 -0.002197 -0.001500 -0.003299 -0.002103 -0.003283 -0.003281 -0.004077 -0.001682 -0.005501 -0.003660 -0.011942</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="82">-1.440749 -0.193006 -0.014740 0.006949 -0.009953 -0.009321 -0.005939 0.016348 0.010053 -0.018600 0.007194 -0.004564 -0.007067 -0.003226 -0.001137 -0.003283 -0.004323 0.006333 0.006357 0.037300 0.038709 0.014782 -0.005850 -0.004208 0.006365 -0.008459 -0.001945 -0.018760 0.013334 -0.070901 -0.012143 -0.008332 -0.005072 -0.006219 -0.004265 0.006161 -0.004176 -0.010865 0.000216 -0.002461 -0.005468 -0.002357 -0.002589 -0.002476 -0.003421 0.003845 0.000372 0.019775 0.015626 0.015420 -0.010520 -0.005000 0.002622 -0.006388 -0.002319 -0.016919 0.005765 -0.021677 -0.052644 0.000719 -0.000284 -0.010781 -0.003313 -0.030669 -0.001959 -0.005991 0.003726 0.014156 0.002040 -0.002108 -0.002364 -0.002257 -0.001477 -0.001355 -0.000624 -0.000129 -0.003843 -0.004993 -0.002597 -0.004054 -0.002186 -0.008668</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="82">-1.545494 0.085576 -0.028095 -0.026323 -0.016861 -0.014527 -0.009014 -0.013286 -0.002082 0.006530 -0.003748 -0.008393 -0.005358 -0.006128 -0.005131 -0.004934 -0.006463 -0.004132 -0.000609 -0.002424 0.002821 -0.008101 0.009829 -0.000611 -0.003338 -0.002304 -0.004642 0.011429 -0.001993 -0.034255 0.012028 -0.010243 -0.000039 -0.005368 -0.000779 0.007821 -0.017083 0.013924 0.001795 -0.002412 -0.006872 0.001727 -0.002978 -0.000988 0.001054 0.004832 -0.006586 0.017713 -0.015721 -0.001325 -0.018514 0.008315 -0.000432 0.008270 0.003216 0.024344 0.007911 0.010732 0.058175 -0.003982 0.007659 -0.005179 0.011379 -0.040590 0.010615 -0.004679 0.003147 -0.007593 0.022856 -0.001115 0.000028 -0.000533 0.000257 -0.000309 0.000291 -0.001471 0.002379 0.003472 0.002532 0.003078 0.004556 0.002736</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="82">0.389237 -0.168061 -0.009774 0.032457 -0.004756 0.007415 0.001034 -0.016698 0.030882 -0.001043 0.001271 -0.006920 0.004000 -0.002633 0.005458 0.000304 0.001417 -0.004784 0.012325 -0.001230 0.031980 -0.021650 0.022487 -0.000418 0.005690 0.000192 0.002882 0.002028 0.000783 0.012588 -0.005556 -0.005016 -0.000115 -0.000728 0.000012 -0.008932 -0.013216 -0.001177 0.001905 0.001256 -0.000127 -0.000778 -0.001027 0.000056 0.000085 -0.005950 -0.006478 -0.032710 -0.026835 0.002050 -0.009688 -0.002780 -0.000364 0.001056 0.001728 0.000636 0.008394 -0.012842 0.043386 0.018676 0.008173 -0.001128 0.001455 0.016254 -0.004897 -0.001528 0.011992 0.019159 -0.025312 -0.001986 -0.000632 0.000409 -0.000524 -0.004003 -0.002728 -0.004949 -0.000981 0.001604 -0.000758 -0.006249 -0.006354 -0.012539</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="82">-0.525400 -0.111326 0.028240 -0.021632 0.005064 -0.004138 -0.001018 0.026060 0.000904 0.006327 -0.023013 0.003957 -0.001431 0.004471 -0.003054 -0.000190 -0.002031 0.011557 -0.000163 0.038401 0.008863 0.010373 0.006053 0.007438 -0.008093 -0.002483 -0.010361 0.008829 -0.025644 -0.016419 -0.015742 0.017249 -0.005629 0.002306 -0.000277 -0.026401 0.014911 -0.002816 0.013369 -0.006507 0.000436 -0.003885 0.003040 -0.000578 0.000911 -0.010137 0.007248 -0.030386 0.021692 -0.022263 0.007163 -0.003419 0.008643 0.001781 0.006758 0.000295 0.019850 0.000787 0.004835 0.011648 -0.003895 0.009917 -0.005429 -0.023485 -0.006737 0.007183 -0.002943 -0.007334 -0.014917 0.000266 -0.000023 -0.000047 -0.000039 0.000085 -0.000191 0.000953 -0.000241 0.000373 -0.000297 -0.001403 -0.002700 -0.001762</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">0.0355 0.3042 0.9519 0.6106 0.7475 -0.2617 0.7911 -0.5906 0.1592</matrix>
                     <vector3 dictRef="g:coupling.au">-1.5941 -0.8483 2.4424</vector3>
                     <vector3 dictRef="g:coupling.mhz">-27.599 -14.686 42.285</vector3>
                     <vector3 dictRef="g:coupling.g">-9.848 -5.24 15.088</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.206 -4.899 14.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2359 0.3483 0.9072 -0.3926 0.8881 -0.2389 0.8889 0.2999 -0.3463</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2795 -0.0553 0.3348</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.778 -2.134 12.912</vector3>
                     <vector3 dictRef="g:coupling.g">-3.846 -0.762 4.607</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.595 -0.712 4.307</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">-0.534 -0.5551 0.6378 0.7472 0.0433 0.6632 -0.3957 0.8307 0.3916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0311 -0.0239 0.055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.178 -3.208 7.386</vector3>
                     <vector3 dictRef="g:coupling.g">-1.491 -1.145 2.635</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.394 -1.07 2.464</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">0.6483 0.751 -0.125 -0.414 0.4856 0.7699 0.639 -0.4474 0.6257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0314 -0.0241 0.0556</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.215 -3.24 7.455</vector3>
                     <vector3 dictRef="g:coupling.g">-1.504 -1.156 2.66</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.406 -1.081 2.487</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">0.5332 0.7031 -0.4705 0.4609 0.2249 0.8585 0.7094 -0.6746 -0.2041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0112 0.0233</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.628 -1.5 3.128</vector3>
                     <vector3 dictRef="g:coupling.g">-0.581 -0.535 1.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.543 -0.5 1.043</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">0.5521 0.7369 -0.39 0.0069 0.4637 0.886 0.8337 -0.4919 0.2509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 -0.0114 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.61 -1.534 3.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.575 -0.547 1.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.537 -0.512 1.049</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">0.2501 0.3597 0.8989 0.6547 0.6212 -0.4307 0.7134 -0.6962 0.0802</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.006 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.813 -0.811 1.624</vector3>
                     <vector3 dictRef="g:coupling.g">-0.29 -0.289 0.58</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.271 -0.271 0.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.8098 0.5851 -0.0442 0.4696 -0.6011 0.6467 -0.3518 0.5444 0.7615</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0227 -0.02 0.0427</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.046 -2.684 5.729</vector3>
                     <vector3 dictRef="g:coupling.g">-1.087 -0.958 2.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.016 -0.895 1.911</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">0.5595 0.6231 -0.5465 -0.4335 0.782 0.4478 0.7064 -0.0137 0.7077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0226 -0.0183 0.0409</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.032 -2.451 5.483</vector3>
                     <vector3 dictRef="g:coupling.g">-1.082 -0.874 1.957</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.012 -0.817 1.829</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">0.1582 -0.1592 0.9745 0.9705 -0.1566 -0.1832 0.1817 0.9747 0.1298</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0198 -0.0077 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.657 -1.029 3.686</vector3>
                     <vector3 dictRef="g:coupling.g">-0.948 -0.367 1.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.886 -0.343 1.23</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">0.2018 0.7399 0.6417 0.9751 -0.0902 -0.2027 0.0921 -0.6667 0.7396</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0189 -0.0092 0.0281</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.541 -1.229 3.77</vector3>
                     <vector3 dictRef="g:coupling.g">-0.907 -0.438 1.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.848 -0.41 1.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">0.4424 0.0293 0.8963 0.4148 0.8794 -0.2335 0.7951 -0.4751 -0.3769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0072 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.188 -3.827 8.015</vector3>
                     <vector3 dictRef="g:coupling.g">-1.494 -1.366 2.86</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.397 -1.277 2.674</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">0.0296 0.672 0.74 0.3037 0.6993 -0.6471 0.9523 -0.2438 0.1834</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0074 0.0156</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.379 -3.947 8.326</vector3>
                     <vector3 dictRef="g:coupling.g">-1.562 -1.409 2.971</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.461 -1.317 2.777</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.2958 -0.5592 0.7744 0.8011 0.2964 0.52 -0.5203 0.7742 0.3603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0047 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.907 -2.526 5.433</vector3>
                     <vector3 dictRef="g:coupling.g">-1.037 -0.901 1.939</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.97 -0.843 1.812</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.5058 0.8621 -0.0298 -0.4079 0.2695 0.8723 0.7601 -0.4291 0.488</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0046 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.89 -2.472 5.362</vector3>
                     <vector3 dictRef="g:coupling.g">-1.031 -0.882 1.913</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.964 -0.825 1.789</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">0.5977 0.7091 -0.3741 0.2115 0.3106 0.9267 0.7733 -0.633 0.0357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.819 -1.749 3.568</vector3>
                     <vector3 dictRef="g:coupling.g">-0.649 -0.624 1.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.607 -0.583 1.19</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">0.7859 0.43 -0.4443 0.2885 0.3806 0.8786 -0.5469 0.8187 -0.1751</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0047 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.596 -2.528 5.123</vector3>
                     <vector3 dictRef="g:coupling.g">-0.926 -0.902 1.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.866 -0.843 1.709</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.7017 0.6557 -0.2787 0.665 -0.4623 0.5866 -0.2558 0.5969 0.7604</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0082 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.703 -4.375 9.078</vector3>
                     <vector3 dictRef="g:coupling.g">-1.678 -1.561 3.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.569 -1.459 3.028</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">0.6152 0.6121 -0.4969 -0.4595 0.7905 0.4049 0.6407 -0.0207 0.7675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0079 0.0166</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.642 -4.241 8.883</vector3>
                     <vector3 dictRef="g:coupling.g">-1.656 -1.513 3.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.548 -1.415 2.963</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">0.5945 0.7059 -0.3851 0.8037 -0.5063 0.3126 -0.0257 0.4954 0.8683</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0312 -0.0281 0.0592</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.64 -14.97 31.61</vector3>
                     <vector3 dictRef="g:coupling.g">-5.938 -5.342 11.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.551 -4.993 10.544</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">0.4807 0.8112 -0.333 0.7629 -0.5741 -0.2973 0.4324 0.1111 0.8948</matrix>
                     <vector3 dictRef="g:coupling.au">-0.029 -0.0262 0.0553</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.493 -13.994 29.486</vector3>
                     <vector3 dictRef="g:coupling.g">-5.528 -4.993 10.521</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.168 -4.668 9.836</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">0.6246 0.7612 0.1744 -0.5537 0.5891 -0.5886 -0.5508 0.2711 0.7894</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.016 0.0334</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.329 -8.518 17.847</vector3>
                     <vector3 dictRef="g:coupling.g">-3.329 -3.039 6.368</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.112 -2.841 5.953</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">-0.4258 -0.2668 0.8646 -0.3201 0.9382 0.1319 0.8463 0.2206 0.4848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 -0.0174 0.0362</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.027 -9.265 19.291</vector3>
                     <vector3 dictRef="g:coupling.g">-3.578 -3.306 6.884</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.345 -3.09 6.435</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.4454 -0.3219 0.8355 0.8947 0.1957 -0.4016 -0.0342 0.9263 0.3751</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0069 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.893 -3.682 7.575</vector3>
                     <vector3 dictRef="g:coupling.g">-1.389 -1.314 2.703</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.299 -1.228 2.527</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">-0.3952 0.701 0.5936 0.8521 0.5212 -0.0482 0.3431 -0.4868 0.8033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0067 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.724 -3.585 7.309</vector3>
                     <vector3 dictRef="g:coupling.g">-1.329 -1.279 2.608</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.242 -1.196 2.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">0.9588 0.1106 0.2618 -0.2701 0.0685 0.9604 -0.0883 0.9915 -0.0955</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.0087 0.0175</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.697 -4.637 9.333</vector3>
                     <vector3 dictRef="g:coupling.g">-1.676 -1.654 3.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.567 -1.547 3.113</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">0.905 -0.0118 -0.4253 0.3607 0.5513 0.7523 -0.2256 0.8342 -0.5032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -0.0082 0.0165</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.464 -4.352 8.816</vector3>
                     <vector3 dictRef="g:coupling.g">-1.593 -1.553 3.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.489 -1.452 2.941</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.0464 -0.1526 0.9872 0.975 -0.222 0.0115 0.2174 0.963 0.1591</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0202 -0.0172 0.0375</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.789 -9.194 19.983</vector3>
                     <vector3 dictRef="g:coupling.g">-3.85 -3.281 7.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.599 -3.067 6.665</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.3411 0.7381 0.5821 0.9393 -0.2431 -0.2422 0.0373 -0.6294 0.7762</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0187 -0.0154 0.0342</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.992 -8.236 18.228</vector3>
                     <vector3 dictRef="g:coupling.g">-3.565 -2.939 6.504</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.333 -2.747 6.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">-0.5496 -0.0246 0.835 0.8162 0.1973 0.543 -0.1781 0.98 -0.0883</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0787 -0.0579 0.1366</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.035 -2.235 5.27</vector3>
                     <vector3 dictRef="g:coupling.g">-1.083 -0.797 1.881</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.012 -0.745 1.758</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.6377 0.0971 0.7641 0.7254 -0.4093 -0.5534 0.259 0.9072 -0.3315</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 -0.0165 0.0353</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.52 -2.214 4.735</vector3>
                     <vector3 dictRef="g:coupling.g">-0.899 -0.79 1.689</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.841 -0.739 1.579</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">0.9291 0.0822 0.3606 -0.2875 -0.4526 0.8441 -0.2326 0.8879 0.3969</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0173 -0.0159 0.0332</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.325 -2.13 4.455</vector3>
                     <vector3 dictRef="g:coupling.g">-0.83 -0.76 1.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.776 -0.71 1.486</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">0.6352 0.224 0.7391 0.7723 -0.184 -0.608 -2.0E-4 0.957 -0.2899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0066 0.0135</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.923 -0.89 1.813</vector3>
                     <vector3 dictRef="g:coupling.g">-0.329 -0.317 0.647</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.308 -0.297 0.605</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">0.9447 0.2553 0.2056 -0.164 -0.175 0.9708 -0.2838 0.9509 0.1235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0065 0.0132</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.899 -0.874 1.773</vector3>
                     <vector3 dictRef="g:coupling.g">-0.321 -0.312 0.633</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.3 -0.291 0.591</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">0.9834 0.0635 0.17 -0.171 0.0109 0.9852 -0.0607 0.9979 -0.0216</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0043 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.577 -0.573 1.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 -0.204 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.192 -0.191 0.383</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.8054 0.2567 0.5342 -0.5527 0.6508 0.5206 0.214 0.7146 -0.666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0174 0.0374</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.683 -2.329 5.013</vector3>
                     <vector3 dictRef="g:coupling.g">-0.957 -0.831 1.789</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.895 -0.777 1.672</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">0.7572 0.1583 0.6337 0.3467 0.7248 -0.5954 -0.5535 0.6706 0.494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 -0.0146 0.0309</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.18 -1.963 4.143</vector3>
                     <vector3 dictRef="g:coupling.g">-0.778 -0.701 1.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.727 -0.655 1.382</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</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">-0.2157 0.2526 0.9432 0.8033 -0.5033 0.3185 0.5552 0.8264 -0.0943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0094 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.523 -1.259 2.782</vector3>
                     <vector3 dictRef="g:coupling.g">-0.543 -0.449 0.993</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.508 -0.42 0.928</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">0.7349 0.3418 -0.5857 0.672 -0.4825 0.5617 0.0906 0.8065 0.5843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.009 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.339 -1.206 2.545</vector3>
                     <vector3 dictRef="g:coupling.g">-0.478 -0.43 0.908</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.447 -0.402 0.849</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">-0.378 0.352 0.8563 0.9111 0.3058 0.2765 -0.1645 0.8847 -0.4363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0055 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.036 -2.944 5.98</vector3>
                     <vector3 dictRef="g:coupling.g">-1.083 -1.051 2.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.013 -0.982 1.995</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</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">-0.5152 -0.3067 0.8003 0.7101 0.3702 0.599 -0.48 0.8769 0.0271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0053 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.963 -2.854 5.817</vector3>
                     <vector3 dictRef="g:coupling.g">-1.057 -1.018 2.076</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.988 -0.952 1.94</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">0.491 0.2449 0.836 0.8551 -0.319 -0.4087 0.1665 0.9156 -0.366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0038 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.109 -2.007 4.116</vector3>
                     <vector3 dictRef="g:coupling.g">-0.753 -0.716 1.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.703 -0.669 1.373</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</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">0.948 0.2391 0.2099 -0.1166 -0.3526 0.9285 -0.296 0.9047 0.3064</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0036 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.008 -1.929 3.937</vector3>
                     <vector3 dictRef="g:coupling.g">-0.717 -0.688 1.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.67 -0.643 1.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.7343 0.1495 0.6621 -0.6659 -0.0307 0.7454 -0.1318 0.9883 -0.077</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0025 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.357 -1.335 2.692</vector3>
                     <vector3 dictRef="g:coupling.g">-0.484 -0.476 0.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.453 -0.445 0.898</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">0.3384 -0.1173 0.9337 0.9355 -0.0652 -0.3473 0.1016 0.991 0.0876</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0035 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.87 -1.855 3.725</vector3>
                     <vector3 dictRef="g:coupling.g">-0.667 -0.662 1.329</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.624 -0.619 1.243</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">0.6253 0.41 0.664 0.6968 -0.6765 -0.2385 -0.3513 -0.6118 0.7087</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0075 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.279 -4.015 8.294</vector3>
                     <vector3 dictRef="g:coupling.g">-1.527 -1.433 2.959</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.427 -1.339 2.767</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">0.8378 0.2759 0.4712 0.1218 0.7468 -0.6537 -0.5323 0.6051 0.5921</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0067 0.0136</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.683 -3.575 7.258</vector3>
                     <vector3 dictRef="g:coupling.g">-1.314 -1.276 2.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.228 -1.193 2.421</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">0.546 0.5176 0.6587 -0.6847 0.7288 -0.0052 -0.4828 -0.4481 0.7524</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0312 -0.0277 0.0589</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.655 -14.754 31.409</vector3>
                     <vector3 dictRef="g:coupling.g">-5.943 -5.264 11.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.556 -4.921 10.477</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">0.8332 0.4545 0.3149 -0.2042 0.7821 -0.5887 -0.5139 0.4262 0.7445</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0241 -0.0225 0.0466</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.841 -12.005 24.846</vector3>
                     <vector3 dictRef="g:coupling.g">-4.582 -4.284 8.866</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.283 -4.004 8.288</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">-0.1024 0.8096 0.578 0.9934 0.1139 0.0164 0.0526 -0.5759 0.8158</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0161 -0.0151 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.603 -8.08 16.682</vector3>
                     <vector3 dictRef="g:coupling.g">-3.07 -2.883 5.953</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.869 -2.695 5.565</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">0.251 0.6996 -0.669 0.5811 0.4438 0.6822 0.7742 -0.56 -0.2951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0144 -0.0141 0.0285</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.67 -7.53 15.199</vector3>
                     <vector3 dictRef="g:coupling.g">-2.737 -2.687 5.424</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.558 -2.512 5.07</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</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">0.0093 0.31 0.9507 0.7872 -0.5885 0.1842 0.6166 0.7467 -0.2495</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.006 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.277 -3.18 6.457</vector3>
                     <vector3 dictRef="g:coupling.g">-1.169 -1.135 2.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.093 -1.061 2.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.7521 0.4762 -0.4556 0.6582 -0.5087 0.5549 -0.0325 0.7172 0.6961</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0057 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.101 -3.059 6.16</vector3>
                     <vector3 dictRef="g:coupling.g">-1.107 -1.091 2.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.034 -1.02 2.055</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">-0.341 0.0776 0.9368 0.8039 -0.4925 0.3334 0.4872 0.8669 0.1056</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0065 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.535 -3.454 6.988</vector3>
                     <vector3 dictRef="g:coupling.g">-1.261 -1.232 2.494</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.179 -1.152 2.331</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</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">-0.5809 -0.2554 0.7729 0.7849 -0.4271 0.4489 0.2154 0.8674 0.4486</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0057 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.122 -3.056 6.178</vector3>
                     <vector3 dictRef="g:coupling.g">-1.114 -1.09 2.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.041 -1.019 2.061</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">-0.151 0.1479 0.9774 -0.6523 0.728 -0.2109 0.7427 0.6694 0.0134</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -0.016 0.0329</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.056 -8.522 17.577</vector3>
                     <vector3 dictRef="g:coupling.g">-3.231 -3.041 6.272</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.021 -2.842 5.863</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.7127 0.3327 -0.6175 -0.6438 0.6599 -0.3874 0.2786 0.6737 0.6845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0146 -0.0141 0.0287</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.8 -7.521 15.321</vector3>
                     <vector3 dictRef="g:coupling.g">-2.783 -2.684 5.467</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.602 -2.509 5.111</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">0.2919 -0.1479 0.9449 -0.2898 0.9278 0.2348 0.9115 0.3424 -0.228</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0027 0.0285</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.458 -0.364 3.822</vector3>
                     <vector3 dictRef="g:coupling.g">-1.234 -0.13 1.364</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.153 -0.122 1.275</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">-0.3475 0.8497 0.3964 -0.0747 -0.4465 0.8916 0.9347 0.2803 0.2187</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0803 -0.0587 0.139</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.777 -7.877 18.654</vector3>
                     <vector3 dictRef="g:coupling.g">-3.846 -2.811 6.656</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.595 -2.627 6.222</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">0.4284 0.649 -0.6287 -0.5013 0.7496 0.4322 0.7518 0.13 0.6465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.024 -7.0E-4 0.0248</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.225 -0.1 3.325</vector3>
                     <vector3 dictRef="g:coupling.g">-1.151 -0.036 1.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.076 -0.033 1.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.3221 0.8754 0.3604 -0.2607 -0.448 0.8552 0.9101 0.1815 0.3725</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -7.0E-4 0.0178</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.288 -0.099 2.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.816 -0.035 0.852</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.763 -0.033 0.796</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.0597 -0.3967 0.916 0.9245 0.3241 0.2006 -0.3765 0.8588 0.3474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 0.0 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.013 0.006 2.007</vector3>
                     <vector3 dictRef="g:coupling.g">-0.718 0.002 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.672 0.002 0.67</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">-0.3232 0.8748 0.3609 0.1509 -0.3288 0.9323 0.9342 0.3557 -0.0257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0178 -0.0012 0.0189</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.386 -0.156 2.542</vector3>
                     <vector3 dictRef="g:coupling.g">-0.851 -0.056 0.907</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.796 -0.052 0.848</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">-0.5503 -0.0324 0.8343 0.7028 0.5215 0.4839 -0.4508 0.8526 -0.2642</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0405 -0.0324 0.0729</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.596 -17.273 38.87</vector3>
                     <vector3 dictRef="g:coupling.g">-7.706 -6.164 13.87</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.204 -5.762 12.966</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">-0.3223 0.8766 0.3574 0.4785 -0.175 0.8605 0.8168 0.4483 -0.363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 -0.0033 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.064 -1.663 8.728</vector3>
                     <vector3 dictRef="g:coupling.g">-2.521 -0.594 3.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.356 -0.555 2.911</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0695 -0.3953 0.9159 0.9508 0.2517 0.1807 -0.302 0.8834 0.3584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -0.004 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.508 -2.022 6.53</vector3>
                     <vector3 dictRef="g:coupling.g">-1.608 -0.722 2.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.504 -0.675 2.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3204 0.876 0.3604 -0.5537 -0.4819 0.6791 0.7686 0.018 0.6395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 -0.004 0.0181</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.076 -1.991 9.067</vector3>
                     <vector3 dictRef="g:coupling.g">-2.525 -0.711 3.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.36 -0.664 3.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8612 0.2649 -0.4337 -0.0959 0.9228 0.3731 0.4991 -0.2797 0.8202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0194 -0.0089 0.0283</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.748 -4.473 14.221</vector3>
                     <vector3 dictRef="g:coupling.g">-3.478 -1.596 5.074</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.252 -1.492 4.744</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6963 -0.6615 0.2784 0.2523 0.5887 0.768 0.6719 0.4645 -0.5768</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0177 0.0435</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.971 -8.894 21.865</vector3>
                     <vector3 dictRef="g:coupling.g">-4.628 -3.174 7.802</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.327 -2.967 7.294</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2939 0.624 0.724 -0.0573 0.7676 -0.6383 0.9541 -0.1461 -0.2614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0026 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.194 0.189 -0.383</vector3>
                     <vector3 dictRef="g:coupling.g">0.069 0.067 -0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">0.065 0.063 -0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">0.0817 0.3302 0.9404 -0.033 0.9439 -0.3286 0.9961 0.0042 -0.0881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0024 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.326 -0.317 0.643</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.113 0.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.106 0.214</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</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">-0.0351 0.2894 0.9566 0.0934 0.9539 -0.2852 0.995 -0.0793 0.0605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.22 -1.193 2.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.435 -0.426 0.861</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.407 -0.398 0.805</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</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">0.0903 0.3288 0.9401 -0.0914 0.9427 -0.3209 0.9917 0.057 -0.1152</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.822 -0.807 1.629</vector3>
                     <vector3 dictRef="g:coupling.g">-0.293 -0.288 0.581</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.274 -0.269 0.543</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</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">0.3838 0.5678 0.7282 -0.2306 0.8226 -0.5198 0.8942 -0.0315 -0.4466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0033 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.456 -0.438 0.894</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.156 0.319</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.146 0.298</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</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">0.3987 0.5011 0.7681 -0.2861 0.8637 -0.4149 0.8713 0.0543 -0.4877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.155 -1.125 2.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.401 0.813</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.375 0.76</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</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">0.5401 0.5943 0.5959 -0.2387 0.7871 -0.5687 0.807 -0.1649 -0.567</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0035 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.955 -1.881 3.836</vector3>
                     <vector3 dictRef="g:coupling.g">-0.698 -0.671 1.369</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.652 -0.627 1.28</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</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">0.0433 0.2024 0.9783 -0.2252 0.956 -0.1878 0.9733 0.2122 -0.087</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0038 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.528 -0.509 1.037</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.182 0.37</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.176 -0.17 0.346</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</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">-0.1291 0.0725 0.989 -0.2285 0.9683 -0.1008 0.965 0.239 0.1084</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.761 -2.633 5.394</vector3>
                     <vector3 dictRef="g:coupling.g">-0.985 -0.939 1.925</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.921 -0.878 1.799</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</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">0.0157 0.247 0.9689 -0.3579 0.9062 -0.2253 0.9336 0.3433 -0.1026</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0026 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.433 -1.392 2.824</vector3>
                     <vector3 dictRef="g:coupling.g">-0.511 -0.497 1.008</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.478 -0.464 0.942</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</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">0.2681 0.387 0.8823 -0.3004 0.9037 -0.3051 0.9154 0.1832 -0.3585</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0061 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.881 -0.812 1.693</vector3>
                     <vector3 dictRef="g:coupling.g">-0.314 -0.29 0.604</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.294 -0.271 0.565</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</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">0.2509 0.5084 0.8238 -0.5086 0.7933 -0.3347 0.8236 0.335 -0.4576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0054 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.088 -2.903 5.991</vector3>
                     <vector3 dictRef="g:coupling.g">-1.102 -1.036 2.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.03 -0.968 1.998</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</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 /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT174686.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-05-21T18:31:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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1.94704 1.94982 1.95156 1.95419 1.96002 1.96508 1.96753 1.97742 1.98518 1.98732 1.98907 1.99200 1.99432 1.99970 2.00100 2.00406 2.00901 2.01432 2.02138 2.02805 2.03355 2.03572 2.04257 2.04494 2.05086 2.05766 2.06107 2.06712 2.07207 2.07724 2.08831 2.09111 2.10296 2.11102 2.11299 2.11833 2.12649 2.12888 2.13696 2.14036 2.14509 2.15051 2.15337 2.15732 2.16058 2.16311 2.16513 2.17281 2.17614 2.17796 2.18192 2.18676 2.18741 2.18978 2.19256 2.19742 2.19940 2.20869 2.21077 2.21556 2.21692 2.22263 2.22429 2.22504 2.23285 2.23506 2.23904 2.24066 2.24816 2.25776 2.26041 2.26446 2.26866 2.27917 2.28261 2.28753 2.29315 2.29526 2.30004 2.30432 2.30894 2.31321 2.31736 2.32406 2.32903 2.33180 2.33899 2.34194 2.34356 2.34700 2.35183 2.35428 2.35747 2.36669 2.37051 2.38077 2.38877 2.39189 2.39548 2.40511 2.41625 2.42309 2.42501 2.43567 2.43701 2.44088 2.44536 2.44787 2.45521 2.45666 2.46683 2.46965 2.47422 2.47791 2.48180 2.48501 2.49042 2.49792 2.50727 2.50890 2.52069 2.52670 2.53897 2.54167 2.54944 2.55060 2.56369 2.56600 2.57576 2.58237 2.58637 2.59034 2.59734 2.60772 2.62906 2.64291 2.64487 2.64883 2.65603 2.65756 2.66074 2.66309 2.67867 2.68442 2.68993 2.70560 2.71092 2.71553 2.72056 2.72788 2.73172 2.74915 2.75583 2.75767 2.76073 2.76575 2.76983 2.78507 2.79829 2.80326 2.80387 2.80952 2.81617 2.82080 2.82340 2.82729 2.83107 2.83585 2.83721 2.84556 2.85026 2.85339 2.85997 2.86571 2.86634 2.87953 2.88422 2.89163 2.89605 2.90556 2.91385 2.92273 2.92667 2.92979 2.94107 2.94462 2.94790 2.95039 2.95618 2.96294 2.96771 2.97766 2.98288 2.98406 2.98998 2.99488 2.99701 2.99965 3.01042 3.01439 3.01778 3.02538 3.03103 3.03261 3.03939 3.04964 3.05519 3.07107 3.07337 3.08253 3.09457 3.09640 3.10008 3.11147 3.13243 3.17249 3.18175 3.18564 3.21397 3.24982 3.26422 3.30764 3.32940 3.33241 3.34442 3.34694 3.35291 3.36407 3.36804 3.37277 3.37983 3.38911 3.39553 3.40083 3.40844 3.41850 3.43149 3.43603 3.43828 3.45018 3.46206 3.46671 3.47839 3.50181 3.51964 3.52458 3.53108 3.54117 3.55171 3.55846 3.56192 3.56797 3.57278 3.57594 3.58453 3.59136 3.59297 3.60142 3.61046 3.61966 3.62397 3.62953 3.63912 3.64543 3.65540 3.65695 3.66456 3.66936 3.68374 3.69996 3.71124 3.73490 6.12848 6.13339 6.13722 6.15044 6.16070 6.16819 6.17978 35.61842</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">5-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.49463415e+00 3.02726729e+00 4.95034546e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.84057323e+02 4.22372635e+00 3.37473093e+02 7.54077259e+00 -7.96637768e+00 3.09803798e+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">-14.0589 -7.6384 -0.0004 0.0004 0.0005 4.7251 19.0297 23.4855 25.8909</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="240">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="240">18.0572 23.1518 25.2892 33.2449 40.1831 48.1137 51.4514 54.9563 65.1584 67.7737 76.2233 79.6445 82.1355 85.3373 93.1913 103.7052 104.6085 122.6085 130.8859 132.4325 149.9935 152.8532 155.1245 170.1734 170.9156 183.0674 187.5478 195.2178 225.6203 226.4312 255.6428 272.2672 275.2981 276.7437 282.6187 287.2417 292.4585 293.3197 298.5881 301.3454 303.4762 307.3404 315.3025 318.1829 320.9971 331.8049 335.9129 343.8238 350.0585 362.8535 368.7853 394.9516 397.6754 413.2108 416.6512 418.8839 430.0242 438.7268 453.0933 484.7663 486.8864 491.5421 495.7164 504.9588 507.6718 536.9825 550.1604 583.7090 586.5871 596.7063 602.3928 627.1912 632.4375 686.0273 700.7353 723.5417 734.8367 743.6881 758.9727 777.2329 780.1838 781.6759 816.9350 865.5359 872.6841 878.3330 891.6900 907.5293 914.9176 930.1714 932.4345 933.7823 936.0126 939.8282 952.8143 961.6602 962.2523 968.0815 971.7408 972.4893 976.2135 980.0089 991.6308 992.1952 995.3751 1006.2167 1013.8056 1019.7608 1021.9169 1035.5678 1054.3907 1069.4280 1083.2073 1083.7715 1086.4344 1087.4028 1093.0165 1100.2760 1111.5006 1117.2355 1139.0901 1156.6852 1166.6647 1169.2719 1183.9854 1220.2709 1234.8118 1239.3931 1241.0600 1242.1932 1243.8838 1250.4604 1254.7214 1265.3978 1267.5614 1273.3888 1285.3076 1285.8947 1289.5301 1294.9846 1296.4501 1297.5897 1333.1180 1334.6440 1336.4209 1356.0068 1364.8279 1378.6762 1380.4567 1382.6884 1390.0393 1397.6495 1399.0395 1403.0417 1404.3573 1405.7805 1412.8858 1418.3775 1424.0225 1426.9623 1433.5777 1435.9810 1441.0184 1449.2427 1480.3486 1484.1421 1486.4763 1488.7624 1490.8924 1492.4811 1495.9055 1498.3793 1499.3994 1501.6984 1503.6986 1504.9575 1505.9409 1509.2851 1512.7728 1513.1091 1515.1369 1517.1432 1518.9862 1520.6260 1527.7205 1528.3861 1530.7882 1538.2462 1539.0381 1547.6482 1550.6800 1552.3865 1565.5901 1687.3265 1699.9021 3007.2000 3038.7859 3042.4992 3048.1951 3051.0181 3054.2507 3060.6597 3061.2533 3064.0049 3065.6056 3069.6151 3069.8892 3072.2779 3074.6699 3083.6272 3091.8893 3095.3252 3097.0942 3110.6875 3111.1361 3116.4843 3119.8521 3122.2755 3126.0843 3129.5496 3134.1537 3134.7970 3140.1173 3141.4714 3141.8738 3146.8594 3147.8084 3149.8472 3151.4668 3155.8467 3156.6082 3159.4525 3165.4553 3168.8677 3173.8275 3174.0185 3196.9123 3201.5383 3212.3946 3478.1571</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="240">8.3631 5.6871 5.6412 5.3670 3.6223 3.7342 6.3747 5.4479 3.6224 3.3818 2.3316 5.3916 4.1708 3.4888 4.0238 3.6993 8.1393 3.9367 15.9316 3.0144 2.6546 3.2606 3.4985 5.8096 1.7213 1.2672 1.5843 8.4332 7.1127 2.4656 3.3295 1.2309 17.1712 5.8825 2.5533 1.6294 1.5049 1.1814 1.9673 1.8297 2.1585 1.8509 4.5846 1.2318 1.7994 1.9814 2.3121 1.6628 10.4491 1.9668 6.9401 2.2275 2.1867 2.4338 2.3733 1.8852 12.5837 2.0487 15.8604 2.2359 2.2203 13.8704 3.1683 2.9799 2.7150 2.2712 4.1184 13.0445 3.0437 2.1132 2.4946 11.4838 2.1073 12.1754 5.2819 11.6858 2.8237 12.0931 2.5366 12.1130 2.9286 3.0246 1.2025 2.1405 1.5250 1.4765 2.1405 1.6921 3.0293 2.9538 1.8830 1.8618 1.6437 1.6801 2.6083 1.7260 2.1443 1.4951 8.5915 2.7942 1.5172 1.6438 1.6478 1.5610 1.6934 1.6469 1.3643 1.4588 1.2977 1.5889 2.2037 1.9490 11.0853 1.6027 1.7328 1.6536 1.6173 1.3279 1.4166 1.4419 13.2045 4.4162 1.7945 2.0468 2.0743 2.4514 2.3809 1.4606 2.1460 2.1090 3.1154 1.1960 1.4958 1.3106 1.8364 2.1271 2.1338 2.4891 1.9589 2.0084 1.1509 10.3380 1.3626 1.4213 7.1490 1.2369 1.6435 4.2883 1.8253 1.4579 1.3006 1.6047 1.4833 1.6517 1.5304 1.3382 1.3399 1.3679 1.2432 1.2319 1.3339 1.2434 1.2514 1.2374 1.1728 1.0822 1.0745 1.0633 1.0744 1.1312 1.0645 1.4443 1.7852 1.1140 1.1035 1.0704 1.0657 1.0833 1.0607 1.0892 1.0839 1.0685 1.0861 1.0677 1.0805 1.0775 1.0774 1.0787 1.0615 1.0924 1.1025 1.1242 12.1366 12.0227 12.0256 1.0717 1.0703 1.0416 1.0651 1.0664 1.0371 1.0582 1.0379 1.0468 1.0567 1.0472 1.0393 1.0647 1.0616 1.0640 1.0402 1.0627 1.0441 1.0982 1.1005 1.0966 1.1001 1.0936 1.1020 1.1005 1.0980 1.0992 1.1015 1.1013 1.0960 1.0991 1.1014 1.1014 1.1009 1.1030 1.1021 1.1045 1.1027 1.1005 1.0986 1.0992 1.0943 1.0992 1.1000 1.0733</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="240">0.0016 0.0018 0.0021 0.0035 0.0034 0.0051 0.0099 0.0097 0.0091 0.0092 0.0080 0.0202 0.0166 0.0150 0.0206 0.0234 0.0525 0.0349 0.1608 0.0311 0.0352 0.0449 0.0496 0.0991 0.0296 0.0250 0.0328 0.1894 0.2133 0.0745 0.1282 0.0538 0.7668 0.2654 0.1202 0.0792 0.0758 0.0599 0.1033 0.0979 0.1171 0.1030 0.2685 0.0735 0.1092 0.1285 0.1537 0.1158 0.7544 0.1526 0.5561 0.2047 0.2037 0.2448 0.2427 0.1949 1.3710 0.2323 1.9184 0.3096 0.3101 1.9745 0.4587 0.4477 0.4123 0.3859 0.7344 2.6186 0.6170 0.4433 0.5333 2.6616 0.4966 3.3761 1.5281 3.6044 0.8984 3.9407 0.8609 4.3112 1.0503 1.0889 0.4728 0.9448 0.6843 0.6711 1.0028 0.8211 1.4940 1.5058 0.9646 0.9565 0.8484 0.8744 1.3952 0.9404 1.1698 0.8256 4.7799 1.5570 0.8519 0.9302 0.9547 0.9054 0.9885 0.9824 0.8262 0.8938 0.7985 1.0039 1.4435 1.3133 7.6634 1.1091 1.2050 1.1520 1.1384 0.9471 1.0312 1.0604 10.0946 3.4812 1.4391 1.6488 1.7132 2.1507 2.1389 1.3219 1.9475 1.9174 2.8400 1.1019 1.3874 1.2364 1.7384 2.0322 2.0769 2.4249 1.9193 1.9844 1.1397 10.2557 1.4268 1.4917 7.5228 1.3401 1.8037 4.8024 2.0494 1.6422 1.4807 1.8468 1.7106 1.9157 1.7783 1.5581 1.5759 1.6214 1.4854 1.4779 1.6152 1.5107 1.5310 1.5313 1.5143 1.4045 1.3988 1.3885 1.4071 1.4846 1.4035 1.9105 2.3647 1.4801 1.4701 1.4284 1.4239 1.4539 1.4302 1.4692 1.4660 1.4491 1.4765 1.4546 1.4859 1.4830 1.4875 1.5038 1.4814 1.5416 1.5619 1.5962 17.5268 20.1674 20.4740 5.7101 5.8232 5.6806 5.8309 5.8489 5.7001 5.8402 5.7309 5.7902 5.8510 5.8136 5.7706 5.9211 5.9128 5.9610 5.8588 5.9987 5.9004 6.2613 6.2759 6.2751 6.3090 6.2814 6.3448 6.3507 6.3545 6.3640 6.3990 6.4034 6.3741 6.4127 6.4300 6.4384 6.4421 6.4723 6.4703 6.4960 6.5097 6.5112 6.5204 6.5243 6.5892 6.6384 6.6880 7.6500</array>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.698970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">1.609438</scalar>
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                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.543758e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.735406</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">20.114015</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.361150e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.557687</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.402218</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7990 7.6945 1.2583</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.6730</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-261.8306 -220.6878 -236.1126</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6692 -2.4028 2.6910</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.2869 18.8558 3.4310 -1.6692 -2.4028 2.6910</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.4782 41.6504 1.6751 -35.9314 106.6401 41.8239 11.2685 10.5080 -8.9820 -32.8977</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14167.6500 -7443.3994 -3381.0032 187.6336 77.7969 88.3074 2.9306 -45.9257 11.5604 -3601.4887 -2873.4689 -1803.5787 -72.4694 35.8890 12.4619</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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                        id="a70"
                        x3="5.86812005"
                        y3="1.84793751"
                        z3="2.41821849"/>
                  <atom elementType="C"
                        id="a71"
                        x3="6.5753414"
                        y3="1.0719866"
                        z3="1.46033793"/>
                  <atom elementType="H"
                        id="a72"
                        x3="6.74170581"
                        y3="1.70427618"
                        z3="0.5848599"/>
                  <atom elementType="H"
                        id="a73"
                        x3="7.55255935"
                        y3="0.77799304"
                        z3="1.8680707"/>
                  <atom elementType="C"
                        id="a74"
                        x3="5.08076385"
                        y3="0.94653434"
                        z3="3.17533599"/>
                  <atom elementType="H"
                        id="a75"
                        x3="5.70173333"
                        y3="0.42577019"
                        z3="3.92219361"/>
                  <atom elementType="H"
                        id="a76"
                        x3="4.31570112"
                        y3="1.52417292"
                        z3="3.69952478"/>
                  <atom elementType="C"
                        id="a77"
                        x3="5.70618361"
                        y3="-0.17385358"
                        z3="1.16095952"/>
                  <atom elementType="H"
                        id="a78"
                        x3="5.36640439"
                        y3="-0.19142146"
                        z3="0.12216174"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.27198649"
                        y3="-1.09265919"
                        z3="1.33844037"/>
                  <atom elementType="C"
                        id="a80"
                        x3="4.52851574"
                        y3="-0.03386366"
                        z3="2.14412565"/>
                  <atom elementType="H"
                        id="a81"
                        x3="4.22770866"
                        y3="-0.98473347"
                        z3="2.59043009"/>
                  <atom elementType="H"
                        id="a82"
                        x3="3.66195158"
                        y3="0.4028865"
                        z3="1.6344893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a59" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a64" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a41" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a69" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a68" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a74" order="S"/>
                  <bond atomRefs2="a71 a77" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a77 a80" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a78" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">531.1494159999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H19N.C9H18N.C6F5.C4H8O.Fe/c2*1-8(2)6-5-7-9(3,4)10-8;7-2-1-3(8)5(10)6(11)4(2)9;1-2-4-5-3-1;/h10H,5-7H2,1-4H3;5-7H2,1-4H3;;1-4H2;/q;-1;;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,38,37,39,35,33,34,31,32,30;8,10,9,11,7,5,6,3,4,2;59,58,60,63,61,62,69,68,65,67,66;77,80,71,74,70;1/E:2*(1,2,3,4)(6,7)(8,9);(2,3)(4,5)(7,8)(9,10);(1,2)(3,4);/CRV:;10-1;1.2,2.3,3.3,4.3,5.3,6.3;;/rA:82FeNCCCCCCCCCHHHHHHHHHHHHHHHHHHNCCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3HFFFFFOCHHCHHCHHCHH/rB:s1;s2;s2;s3;s4;s5s6;s3;s4;s3;s4;s5;s6;s5;s6;s7;s7;s8;s9;s8;s9;s8;s9;s10;s11;s10;s11;s10;s11;;s30;s30;s31;s32;s33s34;s31;s32;s31;s32;s33;s34;s33;s34;s35;s35;s36;s37;s36;s37;s36;s37;s38;s39;s38;s39;s38;s39;;s1s58;s59;s60;s61;s58s62;s30;s63;s62;s61;s60;s58;;s70;s71;s71;s70;s74;s74;s71;s77;s77;s74s77;s80;s80;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
