<?xml version="1.0" encoding="UTF-8"?>
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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">
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      <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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-NODO02</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">NSF</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">coments</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Oct-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
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               </parameter>
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               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">122</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">629</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">177</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">177</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H25B2N4)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H25B2N4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</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">wB97xD/Def2SVP</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">SCF=(XQC)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfprint</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
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                  <bond atomRefs2="a58 a60" order="S"/>
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                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
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                        inline="InChI=1/C30H25B2N4/c1-5-13-23(14-6-1)27-21-28(24-15-7-2-8-16-24)34-32-36-30(26-19-11-4-12-20-26)22-29(35(36)31-33(27)34)25-17-9-3-10-18-25/h1-22,31H,32H2">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=25_rad.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=25_rad.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
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                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3</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">1/18=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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">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">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">12 12 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 14 12 12 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 14 11 11 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 2 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 2 3 3 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 2 3 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 21 21 23 27 27 28 29 29 29 30 30 30 31 33 33 34 34 35 35 36 36 38 38 40 44 44 45 45 46 46 47 47 49 49 51 55 55 56 57 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 5 27 3 16 28 4 6 7 8 9 10 11 12 13 12 14 15 17 18 19 20 21 22 23 24 23 25 26 28 57 58 31 33 55 31 44 56 32 34 35 36 37 38 39 40 41 40 42 43 45 46 47 48 49 50 51 52 51 53 54 56 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.4971 1.5235 1.4598 1.3626 1.476 1.375 1.0868 1.3941 1.3982 1.3955 1.0934 1.3913 1.0935 1.3926 1.092 1.3963 1.092 1.0921 1.4 1.4006 1.3929 1.0924 1.3918 1.0911 1.3938 1.092 1.3948 1.0918 1.0921 1.3436 1.459 1.588 1.5084 1.5215 1.4737 1.3496 1.4764 1.3832 1.0866 1.3943 1.3995 1.3965 1.0937 1.391 1.0935 1.3923 1.0924 1.3972 1.0925 1.0923 1.3996 1.4009 1.3933 1.0921 1.3917 1.0912 1.394 1.0923 1.3952 1.0923 1.0923 1.4075 1.3873 1.5312 1.1992 1.2112 1.2397</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">3 3 5 3 3 16 1 1 2 1 1 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 28 2 2 27 31 31 33 31 31 44 29 29 30 29 29 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 30 30 45 44 44 47 44 44 49 45 45 51 46 46 51 47 47 49 29 29 56 30 30 55 27 27 55 28 28 28 56 56 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 44 44 44 45 45 45 46 46 46 47 47 47 49 49 49 51 51 51 55 55 55 56 56 56 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 27 27 16 28 28 2 4 4 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 57 57 27 58 58 33 55 55 44 56 56 30 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 45 46 46 47 48 48 49 50 50 51 52 52 51 53 53 49 54 54 56 57 57 55 58 58 55 59 59 56 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">113.719 101.1888 112.7631 127.2935 109.7739 122.913 108.6128 124.5841 126.6119 120.522 119.9219 119.5439 120.2919 119.8122 119.8946 120.1859 119.6664 120.1449 120.0121 119.8058 120.1804 120.1328 119.774 120.0932 119.8321 120.0973 120.0699 119.2146 121.3755 119.3544 120.3984 119.4902 120.1045 120.0724 119.7947 120.1329 119.9881 119.8021 120.2087 120.3282 119.5542 120.1176 119.8579 120.0789 120.0631 110.8687 126.703 122.4153 109.5096 132.0112 117.8922 113.9808 100.8186 111.8965 126.7624 112.4171 120.7387 109.1716 123.9136 126.5174 120.9447 119.9815 119.0733 120.6026 119.4949 119.902 120.4886 119.1137 120.3976 119.9996 119.8609 120.139 120.1311 119.8743 119.994 119.704 120.1653 120.1307 120.253 120.703 119.0103 120.5104 119.1867 120.2962 120.4211 119.1461 120.4326 120.1304 119.7504 120.1175 120.2388 119.6979 120.0633 119.6885 120.1538 120.1574 111.1595 128.2789 120.3845 106.422 126.6066 114.3105 116.9262 119.2771 123.7467 103.7213 109.3244 105.0642 111.775 112.9327 113.2856</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="172">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="172">5 5 27 27 3 3 27 27 3 3 5 5 16 16 28 28 3 3 28 28 3 3 16 16 1 1 7 7 1 1 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 57 57 1 1 28 28 2 2 2 27 27 27 33 33 55 55 31 31 55 55 31 31 33 33 44 44 56 56 31 31 56 56 31 31 44 44 29 29 35 35 29 29 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 30 30 46 46 30 30 45 45 44 44 48 48 44 44 50 50 45 45 52 52 46 46 53 53 29 29 57 57 29 29 56 56 30 30 30 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="172">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 49 49 49 49 55 55 55 55 55 55 55 55 56 56 56 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="172">3 3 3 3 5 5 5 5 27 27 27 27 3 3 3 3 16 16 16 16 28 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 57 57 57 57 58 58 58 58 58 58 31 31 31 31 33 33 33 33 55 55 55 55 31 31 31 31 44 44 44 44 56 56 56 56 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 45 45 45 45 46 46 46 46 47 47 47 47 49 49 49 49 51 51 51 51 51 51 51 51 56 56 56 56 57 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="172">2 4 2 4 6 7 6 7 28 57 28 57 1 4 1 4 17 18 17 18 27 58 27 58 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 2 58 2 58 55 59 55 59 56 60 61 56 60 61 30 32 30 32 34 35 34 35 56 57 56 57 29 32 29 32 45 46 45 46 55 58 55 58 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 47 48 47 48 49 50 49 50 51 52 51 52 51 53 51 53 49 54 49 54 47 54 47 54 30 58 30 58 27 59 27 59 28 60 61 28 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="172">119.0432 -56.2106 -2.136 -177.3898 111.204 -67.5227 -134.3266 46.9467 1.6923 -177.0127 -120.1565 61.1385 -176.5142 -1.3824 1.9 177.0318 -46.438 130.835 135.3396 -47.3874 -0.8026 -171.592 177.6947 6.9053 -178.4371 1.9837 0.2944 -179.2848 178.7455 -1.8704 0.0063 179.3904 -0.3199 -179.8371 179.2589 -0.2583 -0.2817 179.6724 -179.6629 0.2912 0.0435 -179.6719 179.5588 -0.1566 0.2565 179.972 -179.6974 0.0181 177.5886 -3.3651 0.2597 179.306 -177.5126 2.5091 -0.2433 179.7784 -0.0903 179.5227 -179.1308 0.4823 0.0585 -179.8865 -179.9633 0.0917 -0.0969 179.7952 -179.7084 0.1837 0.1129 -179.7793 -179.9424 0.1654 -0.6744 171.5923 178.0957 -9.6377 165.5443 -11.9795 -13.0222 169.4539 -148.4371 -29.078 92.8064 41.3917 160.7508 -77.3647 118.9844 -54.1879 -1.0523 -174.2245 122.5358 -57.2147 -123.8739 56.3756 0.8403 175.9511 -120.6775 54.4333 -175.7604 -2.8119 0.942 173.8905 -39.8338 138.0295 143.7131 -38.4235 -0.38 138.5224 176.5466 -44.5509 -179.7014 0.5602 0.0512 -179.6871 179.9518 0.0203 0.1967 -179.7348 -0.2141 -179.9615 179.5232 -0.2243 -0.282 -179.9947 179.6486 -0.0641 0.129 -179.8869 179.8757 -0.1401 0.1174 -179.8668 179.8297 -0.1544 177.6048 -3.3292 -0.2944 178.7715 -177.6517 2.2062 0.2379 -179.9042 0.1962 179.7247 -178.8594 0.6691 -0.0831 179.9105 -179.9392 0.0544 -0.0372 179.7423 -179.564 0.2156 -0.0189 -179.7985 179.9875 0.208 -0.3547 -144.9727 -175.9065 39.4755 -177.0397 0.3627 -2.3263 175.0761 168.3825 50.7145 -78.4264 -55.3965 -173.0644 57.7947</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">665</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">629</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1075</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">665</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3437.8743634842</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</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 21 out of a maximum of 360</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="177">0.00262 0.00441 0.00521 0.00858 0.00948 0.01091 0.01212 0.01233 0.01406 0.01508 0.01639 0.01680 0.01702 0.01746 0.01762 0.01862 0.01879 0.02002 0.02016 0.02044 0.02090 0.02111 0.02127 0.02136 0.02138 0.02143 0.02147 0.02150 0.02154 0.02156 0.02158 0.02159 0.02161 0.02162 0.02163 0.02164 0.02165 0.02167 0.02169 0.02170 0.02172 0.02173 0.02173 0.02176 0.02177 0.02180 0.02181 0.02183 0.02185 0.02244 0.02309 0.02414 0.02572 0.02871 0.03495 0.04096 0.05430 0.07312 0.07672 0.09633 0.13826 0.15679 0.15853 0.15924 0.15972 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16020 0.16026 0.16031 0.16049 0.16070 0.20293 0.20798 0.21281 0.21868 0.21976 0.21993 0.21998 0.22002 0.22006 0.22012 0.22020 0.22023 0.22836 0.23102 0.23322 0.23479 0.23522 0.23605 0.23923 0.24115 0.24248 0.24522 0.24648 0.24760 0.24914 0.25003 0.25147 0.25853 0.26747 0.27130 0.28875 0.30259 0.30780 0.30889 0.32014 0.32821 0.34210 0.34401 0.34416 0.34484 0.34528 0.34532 0.34539 0.34543 0.34546 0.34548 0.34550 0.34560 0.34567 0.34571 0.34578 0.34584 0.34587 0.34596 0.34606 0.34735 0.34828 0.35123 0.35203 0.35234 0.35510 0.37593 0.38847 0.41878 0.42055 0.42127 0.42164 0.42208 0.42227 0.42248 0.42385 0.43501 0.44623 0.45748 0.45846 0.45901 0.46059 0.46132 0.46282 0.46318 0.46405 0.46498 0.46587 0.46652 0.46699 0.46910 0.46923 0.46935 0.47147 0.47569 0.49715 0.50150 0.52905 0.55507</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.92273288e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="350">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000008 0.000001 0.000528 0.000141</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.779688e-09</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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 2 3 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 21 21 23 27 27 28 29 29 29 30 30 30 31 33 33 34 34 35 35 36 36 38 38 40 44 44 45 45 46 46 47 47 49 49 51 55 55 56 57 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 5 27 3 16 28 4 6 7 8 9 10 11 12 13 12 14 15 17 18 19 20 21 22 23 24 23 25 26 28 57 58 31 33 55 31 44 56 32 34 35 36 37 38 39 40 41 40 42 43 45 46 47 48 49 50 51 52 51 53 54 56 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.3913 1.47 1.3704 1.397 1.4725 1.3487 1.0862 1.4024 1.4024 1.3925 1.0924 1.3918 1.0913 1.3942 1.0921 1.3948 1.092 1.0921 1.4018 1.4019 1.3925 1.0925 1.392 1.0908 1.3941 1.0921 1.3947 1.092 1.0922 1.3579 1.4646 1.5605 1.3941 1.4703 1.3733 1.3931 1.4697 1.3566 1.0863 1.4027 1.4032 1.3926 1.0924 1.3914 1.0913 1.3938 1.0921 1.3951 1.0921 1.0921 1.402 1.4026 1.3926 1.0924 1.3913 1.0908 1.3941 1.0922 1.3952 1.0921 1.0921 1.3633 1.4498 1.5566 1.1888 1.2057 1.2308</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 44 44 44 45 45 45 46 46 46 47 47 47 49 49 49 51 51 51 55 55 55 56 56 56 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 27 27 16 28 28 2 4 4 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 57 57 27 58 58 33 55 55 44 56 56 30 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 45 46 46 47 48 48 49 50 50 51 52 52 51 53 53 49 54 54 56 57 57 55 58 58 55 59 59 56 60 61 60 61 61</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="171">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="171">5 5 27 27 3 3 27 27 3 3 5 5 16 16 28 28 3 3 28 28 3 3 16 16 1 1 7 7 1 1 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 57 57 1 1 28 28 2 2 2 27 27 27 33 33 55 55 31 31 55 55 31 31 33 33 44 44 56 56 31 31 56 56 31 31 44 44 29 29 35 35 29 29 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 30 30 46 46 30 30 45 45 44 44 48 48 44 44 50 50 45 45 52 52 46 46 53 53 29 29 57 57 29 29 56 56 30 30 30 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="171">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 49 49 49 49 55 55 55 55 55 55 55 55 56 56 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="171">3 3 3 3 5 5 5 5 27 27 27 27 3 3 3 3 16 16 16 16 28 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 57 57 57 57 58 58 58 58 58 58 31 31 31 31 33 33 33 33 55 55 55 55 31 31 31 31 44 44 44 44 56 56 56 56 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 45 45 45 45 46 46 46 46 47 47 47 47 49 49 49 49 51 51 51 51 51 51 51 51 56 56 56 56 57 57 57 57 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="171">2 4 2 4 6 7 6 7 28 57 28 57 1 4 1 4 17 18 17 18 27 58 27 58 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 2 58 2 58 55 59 55 59 56 60 61 56 60 61 30 32 30 32 34 35 34 35 56 57 56 57 29 32 29 32 45 46 45 46 55 58 55 58 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 47 48 47 48 49 50 49 50 51 52 51 52 51 53 51 53 49 54 49 54 47 54 47 54 30 58 30 58 27 59 27 59 28 60 61 28 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="171">179.4116 3.616 -1.3312 -177.1267 43.9206 -133.5681 -135.2204 47.291 1.2142 -169.1357 -179.4945 10.1556 -176.4656 -0.6762 0.9726 176.762 -46.0827 131.2225 136.8709 -45.8238 -0.2365 -171.3134 177.2883 6.2114 -178.065 2.8357 -0.4994 -179.5987 178.2132 -0.9299 0.7152 -178.4279 -0.0521 -179.6247 179.0404 -0.5321 -0.3818 -179.9177 178.7596 -0.7764 0.3949 -179.7736 179.9657 -0.2028 -0.179 179.9894 179.3546 -0.477 177.9774 -2.975 0.5921 179.6397 -178.0183 1.4079 -0.713 178.7132 -0.0837 179.554 -179.125 0.5126 0.3288 -179.983 -179.0957 0.5924 -0.3099 179.8448 -179.9461 0.2086 0.1878 -179.9668 -179.4986 0.3468 -0.6122 171.9892 170.7796 -16.619 153.1652 -16.8909 -16.1921 173.7518 -143.0258 -23.5439 101.5049 46.5172 165.999 -68.9522 175.3659 0.936 -1.3717 -175.8016 46.3636 -130.3074 -137.4302 45.8988 0.9093 179.8786 -175.9425 3.0267 -176.2849 -1.8831 1.3396 175.7415 -41.7385 135.4066 140.9876 -41.8672 -0.7954 155.2924 176.9289 -26.9833 -177.2762 3.6022 -0.4813 -179.6029 177.3234 -1.9366 0.6449 -178.6151 -0.0396 -179.5899 179.075 -0.4754 -0.2901 -179.8506 178.9703 -0.5902 0.4038 -179.7313 179.9522 -0.183 -0.2401 179.895 179.318 -0.5469 177.6173 -3.4692 0.395 179.3085 -177.7649 1.7636 -0.6026 178.9259 0.0677 179.572 -178.8386 0.6657 0.3498 -179.9604 -179.1764 0.5135 -0.3281 179.7322 -179.8302 0.2301 0.1202 -179.94 -179.568 0.3718 -0.074 -159.7038 -179.1589 21.2114 -165.1068 4.9533 13.7552 -176.1847 156.7634 37.4394 -88.1702 -48.7779 -168.1019</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="171">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0519507455</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">C30H25B2N4(2)</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="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.612095"
                                 y3="-0.730117"
                                 z3="0.879619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.018347"
                                 y3="1.503229"
                                 z3="0.634795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.984472"
                                 y3="0.693935"
                                 z3="1.152919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="3.916439"
                                 y3="1.010291"
                                 z3="1.613895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.627873"
                                 y3="-1.475637"
                                 z3="0.023189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.399379"
                                 y3="-2.499878"
                                 z3="0.570303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.809739"
                                 y3="-1.115289"
                                 z3="-1.315505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.351274"
                                 y3="-3.157671"
                                 z3="-0.209809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="4.252638"
                                 y3="-2.793146"
                                 z3="1.613331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.754296"
                                 y3="-1.775018"
                                 z3="-2.095432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.198725"
                                 y3="-0.318985"
                                 z3="-1.749463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.529446"
                                 y3="-2.796539"
                                 z3="-1.542965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="5.949399"
                                 y3="-3.96066"
                                 z3="0.226106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.887007"
                                 y3="-1.491742"
                                 z3="-3.141659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="6.270228"
                                 y3="-3.313996"
                                 z3="-2.156205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.007176"
                                 y3="2.978988"
                                 z3="0.608673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.336201"
                                 y3="3.685507"
                                 z3="1.771677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.729693"
                                 y3="3.685408"
                                 z3="-0.568481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.3823"
                                 y3="5.077579"
                                 z3="1.761391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.541892"
                                 y3="3.137248"
                                 z3="2.69392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.777135"
                                 y3="5.076394"
                                 z3="-0.574741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.476021"
                                 y3="3.141898"
                                 z3="-1.479924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.101697"
                                 y3="5.775258"
                                 z3="0.587837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.632407"
                                 y3="5.619078"
                                 z3="2.676054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.557499"
                                 y3="5.618581"
                                 z3="-1.496596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.134139"
                                 y3="6.866876"
                                 z3="0.578944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a27"
                                 x3="1.324631"
                                 y3="-0.563135"
                                 z3="0.212048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a28"
                                 x3="1.019022"
                                 y3="0.738574"
                                 z3="0.080412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.975737"
                                 y3="-2.128505"
                                 z3="-0.996499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.636769"
                                 y3="0.090477"
                                 z3="-0.726661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.099306"
                                 y3="-1.125985"
                                 z3="-1.084102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.133571"
                                 y3="-1.390661"
                                 z3="-1.286387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.228011"
                                 y3="-3.255025"
                                 z3="-0.005416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.20537"
                                 y3="-4.587928"
                                 z3="-0.414027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.49259"
                                 y3="-2.959573"
                                 z3="1.336693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-2.444025"
                                 y3="-5.615989"
                                 z3="0.500445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.994228"
                                 y3="-4.826907"
                                 z3="-1.460163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.725717"
                                 y3="-3.981145"
                                 z3="2.251548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.514832"
                                 y3="-1.914284"
                                 z3="1.656969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-2.703212"
                                 y3="-5.314526"
                                 z3="1.834762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
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                           <bond atomRefs2="a51 a54" order="S"/>
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                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
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                        <formula concise="C30H25B2N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">437.96979999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C30H25B2N4/c1-5-13-23(14-6-1)27-21-28(24-15-7-2-8-16-24)34-32-36-30(26-19-11-4-12-20-26)22-29(35(36)31-33(27)34)25-17-9-3-10-18-25/h1-22,31H,32H2">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1052324 0.1000629 0.0577408</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:betaocc" size="121">-14.54378 -14.53527 -14.50515 -14.47989 -10.36921 -10.36591 -10.33477 -10.33458 -10.33107 -10.32876 -10.32823 -10.31767 -10.31507 -10.31423 -10.31418 -10.31381 -10.31310 -10.31226 -10.31201 -10.31196 -10.31155 -10.31078 -10.30853 -10.30069 -10.30035 -10.30005 -10.29972 -10.29921 -10.29888 -10.29822 -10.29747 -10.29737 -10.29502 -10.29305 -6.87617 -6.83609 -1.17428 -1.11348 -0.97665 -0.96832 -0.95735 -0.94926 -0.93852 -0.91468 -0.91112 -0.87834 -0.85377 -0.85073 -0.84881 -0.84339 -0.83642 -0.83403 -0.83255 -0.82161 -0.74705 -0.73379 -0.72132 -0.71658 -0.70772 -0.70517 -0.70341 -0.68991 -0.68750 -0.67790 -0.66960 -0.65433 -0.65034 -0.63060 -0.61627 -0.61256 -0.59908 -0.59522 -0.58149 -0.56785 -0.56382 -0.55344 -0.55232 -0.54528 -0.54276 -0.54053 -0.53587 -0.53087 -0.53000 -0.52225 -0.51999 -0.51750 -0.51538 -0.50664 -0.50301 -0.50204 -0.49988 -0.49237 -0.48146 -0.47615 -0.46984 -0.46355 -0.45917 -0.45339 -0.45089 -0.44605 -0.43969 -0.43867 -0.43728 -0.43311 -0.42355 -0.42284 -0.42118 -0.41566 -0.40309 -0.38368 -0.37251 -0.34925 -0.34255 -0.34155 -0.32960 -0.32847 -0.32742 -0.32610 -0.31994 -0.30842 -0.29634</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8447 1.2423 1.5939</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4895</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-194.7428 -188.3343 -199.2760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3751 1.3584 2.5210</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6251 5.7834 -5.1583 -4.3751 1.3584 2.5210</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.8035 52.7332 18.5197 18.1430 -10.4393 -27.8734 16.0952 4.3045 27.6683 22.4035</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12166.5269 -10656.7201 -1707.5764 -604.6142 110.4541 109.0381 29.7775 -62.4455 4.0159 -3721.5924 -2143.2346 -2108.4982 33.4703 -4.2078 35.7896</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">C30H25B2N4(2)</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="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.025016"
                                 y3="2.537506"
                                 z3="-0.144081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.208359"
                                 y3="2.4273"
                                 z3="-0.15522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.128768"
                                 y3="3.285052"
                                 z3="0.069359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-0.17954"
                                 y3="4.346838"
                                 z3="0.29278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.423448"
                                 y3="2.980285"
                                 z3="-0.047579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.815204"
                                 y3="3.780441"
                                 z3="1.035438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.368839"
                                 y3="2.668913"
                                 z3="-1.035447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.122734"
                                 y3="4.249125"
                                 z3="1.134074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.086865"
                                 y3="4.022324"
                                 z3="1.812792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.676211"
                                 y3="3.135004"
                                 z3="-0.932006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.072164"
                                 y3="2.068784"
                                 z3="-1.897263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.058212"
                                 y3="3.924289"
                                 z3="0.152633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.414069"
                                 y3="4.866185"
                                 z3="1.98673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="5.400924"
                                 y3="2.885419"
                                 z3="-1.709842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="6.084801"
                                 y3="4.288432"
                                 z3="0.231221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6401"
                                 y3="2.77014"
                                 z3="-0.12461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.131339"
                                 y3="3.543468"
                                 z3="0.936426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.515083"
                                 y3="2.39323"
                                 z3="-1.153026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.470849"
                                 y3="3.922017"
                                 z3="0.976288">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.456256"
                                 y3="3.835677"
                                 z3="1.744171">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.854021"
                                 y3="2.771263"
                                 z3="-1.10863">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.14065"
                                 y3="1.809352"
                                 z3="-1.994934">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.336609"
                                 y3="3.533809"
                                 z3="-0.045165">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.841151"
                                 y3="4.518407"
                                 z3="1.812878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.525149"
                                 y3="2.4709"
                                 z3="-1.915966">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.388029"
                                 y3="3.827697"
                                 z3="-0.014174">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a27"
                                 x3="0.636124"
                                 y3="1.261253"
                                 z3="-0.457051">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a28"
                                 x3="-0.720761"
                                 y3="1.209519"
                                 z3="-0.468607">
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.223182"
                                 y3="-2.469705"
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.014184"
                                 y3="-2.52727"
                                 z3="-0.015175">
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.128633"
                                 y3="-3.315598"
                                 z3="0.100206">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.166088"
                                 y3="-4.366718"
                                 z3="0.371928">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.648344"
                                 y3="-2.808575"
                                 z3="0.052605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.1247"
                                 y3="-3.974864"
                                 z3="-0.564282">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.536811"
                                 y3="-2.044106"
                                 z3="0.824008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.455077"
                                 y3="-4.361553"
                                 z3="-0.422808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.44273"
                                 y3="-4.573597"
                                 z3="-1.172351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="4.866317"
                                 y3="-2.431003"
                                 z3="0.960844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.180017"
                                 y3="-1.145771"
                                 z3="1.330491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="5.331729"
                                 y3="-3.588723"
                                 z3="0.336814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.810206"
                                 y3="-5.269109"
                                 z3="-0.915773">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.543648"
                                 y3="-1.825581"
                                 z3="1.56703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.376248"
                                 y3="-3.888649"
                                 z3="0.44484">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-2.411942"
                                 y3="-2.944332"
                                 z3="0.164978">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-2.838878"
                                 y3="-4.17242"
                                 z3="-0.359433">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a46"
                                 x3="-3.320158"
                                 y3="-2.169958"
                                 z3="0.901728">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-4.144812"
                                 y3="-4.612722"
                                 z3="-0.159677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.141565"
                                 y3="-4.77675"
                                 z3="-0.944128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-4.625421"
                                 y3="-2.610675"
                                 z3="1.095837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.994687"
                                 y3="-1.220869"
                                 z3="1.329727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-5.043313"
                                 y3="-3.831668"
                                 z3="0.565697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.464385"
                                 y3="-5.568532"
                                 z3="-0.580505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.32147"
                                 y3="-1.996536"
                                 z3="1.671196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-6.068934"
                                 y3="-4.174253"
                                 z3="0.719081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a55"
                                 x3="0.734641"
                                 y3="-1.209721"
                                 z3="-0.317381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a56"
                                 x3="-0.627376"
                                 y3="-1.254164"
                                 z3="-0.279391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a57"
                                 x3="1.432604"
                                 y3="0.036789"
                                 z3="-0.564259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a58"
                                 x3="-1.394062"
                                 y3="-0.099204"
                                 z3="-0.987453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.616449"
                                 y3="0.074138"
                                 z3="-0.665732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.563118"
                                 y3="-0.118647"
                                 z3="-0.693146">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-1.18411"
                                 y3="-0.177307"
                                 z3="-2.197691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a27 a57" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a39" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a40" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a45 a47" order="S"/>
                           <bond atomRefs2="a45 a48" order="S"/>
                           <bond atomRefs2="a46 a49" order="S"/>
                           <bond atomRefs2="a46 a50" order="S"/>
                           <bond atomRefs2="a47 a52" order="S"/>
                           <bond atomRefs2="a47 a51" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a53" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                        </bondArray>
                        <formula concise="C30H25B2N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">437.96979999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C30H25B2N4/c1-5-13-23(14-6-1)27-21-28(24-15-7-2-8-16-24)34-32-36-30(26-19-11-4-12-20-26)22-29(35(36)31-33(27)34)25-17-9-3-10-18-25/h1-22,31H,32H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,40,51,8,10,19,21,36,38,47,49,6,7,17,18,34,35,45,46,3,31,5,16,33,44,1,2,29,30,57,58,27,28,55,56/E:(1,3)(2,4)(5,6,9,10)(7,8,11,12)(13,14,17,18)(15,16,19,20)(21,22)(23,25)(24,26)(27,29)(28,30)(33,35)(34,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.4/rA:61nC3C3C3HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNNC3C3C3HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNNBB4HHH/rB:;s1s2;s3;s1;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;s1;s2s27;;;s29s30;s31;s29;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s30;s44;s44;s45;s45;s46;s46;s47s49;s47;s49;s51;s29;s30s55;s27s55;s28s56;s57;s58;s58;/rC:1.025,2.5375,-.1441;-1.2084,2.4273,-.1552;-.1288,3.2851,.0694;-.1795,4.3468,.2928;2.4234,2.9803,-.0476;2.8152,3.7804,1.0354;3.3688,2.6689,-1.0354;4.1227,4.2491,1.1341;2.0869,4.0223,1.8128;4.6762,3.135,-.932;3.0722,2.0688,-1.8973;5.0582,3.9243,.1526;4.4141,4.8662,1.9867;5.4009,2.8854,-1.7098;6.0848,4.2884,.2312;-2.6401,2.7701,-.1246;-3.1313,3.5435,.9364;-3.5151,2.3932,-1.153;-4.4708,3.922,.9763;-2.4563,3.8357,1.7442;-4.854,2.7713,-1.1086;-3.1406,1.8094,-1.9949;-5.3366,3.5338,-.0452;-4.8412,4.5184,1.8129;-5.5251,2.4709,-1.916;-6.388,3.8277,-.0142;.6361,1.2613,-.4571;-.7208,1.2095,-.4686;1.2232,-2.4697,-.0728;-1.0142,-2.5273,-.0152;.1286,-3.3156,.1002;.1661,-4.3667,.3719;2.6483,-2.8086,.0526;3.1247,-3.9749,-.5643;3.5368,-2.0441,.824;4.4551,-4.3616,-.4228;2.4427,-4.5736,-1.1724;4.8663,-2.431,.9608;3.18,-1.1458,1.3305;5.3317,-3.5887,.3368;4.8102,-5.2691,-.9158;5.5436,-1.8256,1.567;6.3762,-3.8886,.4448;-2.4119,-2.9443,.165;-2.8389,-4.1724,-.3594;-3.3202,-2.17,.9017;-4.1448,-4.6127,-.1597;-2.1416,-4.7767,-.9441;-4.6254,-2.6107,1.0958;-2.9947,-1.2209,1.3297;-5.0433,-3.8317,.5657;-4.4644,-5.5685,-.5805;-5.3215,-1.9965,1.6712;-6.0689,-4.1743,.7191;.7346,-1.2097,-.3174;-.6274,-1.2542,-.2794;1.4326,.0368,-.5643;-1.3941,-.0992,-.9875;2.6164,.0741,-.6657;-2.5631,-.1186,-.6931;-1.1841,-.1773,-2.1977;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1126986 0.0940863 0.0538113</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 654 654 654 654 654 MxSgAt= 61 MxSgA2= 61.</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 652 652 652 652 652 MxSgAt= 61 MxSgA2= 61.</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">0.7912</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">C C C H C C C C H C H C H H H C C C C H C H C H H H N N C C C H C C C C H C H C H H H C C C C H C H C H H H N N B B H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">13 13 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 13 13 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 11 11 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.08317 0.01124 -0.00587 0.00031 -0.00286 0.00333 0.00405 -0.00058 -0.00007 0.00068 -0.00007 0.00042 -0.00001 0.00013 -0.00003 -0.00347 0.00326 0.00256 -0.00077 -0.00009 -0.00109 -0.00014 0.00139 0.00006 0.00006 -0.00011 -0.03010 -0.00452 0.30485 0.02403 -0.01314 0.00031 0.02334 0.01270 0.01519 -0.00108 -0.00016 0.00417 -0.00030 0.00068 -0.00004 0.00048 -0.00003 -0.01090 0.00873 0.00521 -0.00324 -0.00033 -0.00410 -0.00042 0.00492 0.00019 0.00022 -0.00038 -0.03835 0.02642 0.02773 0.00001 -0.00328 0.00058 0.00387</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">93.50454 12.63396 -6.59504 1.39477 -3.21611 3.73889 4.54880 -0.64796 -0.31450 0.76606 -0.33300 0.46759 -0.02574 0.56604 -0.12898 -3.90648 3.66489 2.88107 -0.86558 -0.42233 -1.22921 -0.63352 1.55894 0.27616 0.26939 -0.50596 -9.72688 -1.45994 342.71498 27.01824 -14.77001 1.37712 26.23910 14.27691 17.07224 -1.21384 -0.70235 4.68338 -1.33279 0.76864 -0.16423 2.16457 -0.12930 -12.25911 9.81308 5.85472 -3.63819 -1.47966 -4.60437 -1.85774 5.53548 0.85192 0.96437 -1.67693 -12.39224 8.53556 39.77094 0.01563 -14.68065 2.58995 17.31054</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">33.36475 4.50811 -2.35327 0.49769 -1.14759 1.33413 1.62313 -0.23121 -0.11222 0.27335 -0.11882 0.16685 -0.00919 0.20198 -0.04602 -1.39393 1.30772 1.02804 -0.30886 -0.15070 -0.43861 -0.22605 0.55627 0.09854 0.09613 -0.18054 -3.47079 -0.52094 122.28923 9.64078 -5.27031 0.49139 9.36276 5.09436 6.09180 -0.43313 -0.25062 1.67115 -0.47557 0.27427 -0.05860 0.77237 -0.04614 -4.37435 3.50155 2.08911 -1.29819 -0.52798 -1.64295 -0.66289 1.97520 0.30399 0.34411 -0.59837 -4.42186 3.04570 14.19126 0.00558 -5.23842 0.92416 6.17683</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">31.18976 4.21423 -2.19987 0.46524 -1.07278 1.24716 1.51732 -0.21614 -0.10491 0.25553 -0.11108 0.15597 -0.00859 0.18881 -0.04302 -1.30306 1.22248 0.96102 -0.28873 -0.14087 -0.41002 -0.21132 0.52001 0.09212 0.08986 -0.16877 -3.24454 -0.48698 114.31741 9.01232 -4.92674 0.45936 8.75242 4.76227 5.69468 -0.40489 -0.23428 1.56221 -0.44457 0.25639 -0.05478 0.72202 -0.04313 -4.08920 3.27329 1.95292 -1.21357 -0.49356 -1.53585 -0.61968 1.84644 0.28417 0.32168 -0.55937 -4.13361 2.84716 13.26616 0.00521 -4.89694 0.86392 5.77417</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">-0.066397 -0.005993 0.006119 -0.000056 0.001206 0.004149 -0.000905 0.000746 0.000991 0.001046 0.001033 0.000919 0.000539 0.000609 0.000521 -0.006606 0.007280 0.007548 -0.003997 -0.000297 -0.003969 -0.000135 0.007052 -0.000239 -0.000266 -0.000150 0.022396 -0.025574 -0.248944 -0.066984 0.029949 0.004833 -0.021567 -0.003922 -0.010644 -0.002850 -0.005342 -0.003900 -0.003072 0.000085 -0.000851 -0.000877 -0.000543 -0.003313 0.010404 0.007636 -0.002315 0.000156 -0.001975 -0.000918 0.002541 -0.000133 0.000096 0.000136 0.018816 -0.144082 -0.044151 0.001624 -0.001913 -0.001281 -0.000465</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">-0.015910 -0.026634 0.018351 0.001745 -0.004857 -0.001581 -0.004431 -0.000590 -0.000076 -0.001161 -0.000823 0.000280 -0.000184 -0.000554 -0.000250 0.004491 -0.002963 -0.002935 0.002836 0.000096 0.002762 0.000517 -0.003337 0.000421 0.000642 0.000865 0.066110 0.018868 -0.185159 -0.043682 0.015967 0.000664 0.005305 0.009416 -0.012171 0.003212 0.009229 0.001349 -0.001467 0.000494 0.001532 -0.000475 0.000512 0.005791 -0.007161 0.001606 0.002803 0.000551 0.002088 0.000869 -0.000896 0.000656 0.000574 0.001449 0.027897 -0.131068 -0.063587 0.004428 0.005166 0.003566 0.002284</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">0.082307 0.032627 -0.024470 -0.001689 0.003652 -0.002567 0.005336 -0.000157 -0.000915 0.000115 -0.000211 -0.001199 -0.000355 -0.000055 -0.000271 0.002115 -0.004317 -0.004613 0.001161 0.000201 0.001206 -0.000382 -0.003716 -0.000183 -0.000376 -0.000715 -0.088506 0.006705 0.434102 0.110666 -0.045916 -0.005498 0.016261 -0.005494 0.022815 -0.000361 -0.003887 0.002551 0.004539 -0.000579 -0.000681 0.001352 0.000031 -0.002478 -0.003243 -0.009242 -0.000488 -0.000708 -0.000113 0.000048 -0.001646 -0.000523 -0.000671 -0.001585 -0.046713 0.275150 0.107739 -0.006052 -0.003253 -0.002285 -0.001819</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">0.030084 -0.004610 0.006289 0.000501 -0.001256 -0.000822 0.001145 -0.001304 -0.001803 -0.001237 0.000639 0.000930 -0.000455 -0.000066 -0.000287 0.000314 0.002726 -0.001910 0.000533 0.000183 0.000731 0.000864 -0.000255 0.000176 0.000304 0.000188 0.001336 0.005246 -0.086252 0.014091 -0.010605 -0.002271 0.009456 0.005444 0.001654 0.001034 0.001165 0.001995 -0.000068 0.000066 0.000486 0.000393 0.000371 -0.013114 0.009551 0.016401 -0.008355 -0.000609 -0.008130 -0.001110 0.012865 -0.000890 -0.001007 -0.001546 -0.012257 -0.007623 0.006242 0.006127 -0.007335 0.001899 0.001849</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">-0.044405 -0.038551 0.015445 0.000338 -0.003927 0.000196 0.001410 -0.000335 0.000869 -0.001574 -0.000455 0.000065 -0.000018 -0.000624 -0.000312 0.003047 -0.001848 -0.001563 0.001605 0.000738 0.001506 0.000345 -0.002821 0.000107 -0.000009 -0.000088 0.083965 0.045689 -0.200514 -0.044014 -0.012170 -0.001406 -0.010760 -0.001377 -0.000412 -0.000817 0.000140 -0.002728 -0.002420 -0.000132 -0.000120 -0.000779 -0.000245 0.012990 -0.016761 -0.011344 0.007360 0.001949 0.007342 0.000611 -0.014867 -0.000041 0.000051 -0.000974 0.060187 -0.056639 -0.050762 -0.000912 0.000005 0.000047 -0.001518</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">-0.101379 0.006238 -0.010215 -0.000372 -0.000154 0.000939 0.000987 -0.000346 -0.000468 0.000076 -0.000669 0.000714 0.000047 0.000045 0.000209 0.000259 0.000212 0.000024 0.000026 0.000310 -0.000022 0.000034 0.000205 0.000050 0.000039 0.000035 -0.005739 -0.014520 0.303566 -0.072009 0.036535 0.001322 -0.026564 -0.006676 0.003001 -0.001192 0.000989 -0.004395 0.000682 -0.001819 -0.000755 -0.000942 -0.000962 0.009948 -0.008882 -0.007396 0.006102 0.000498 0.005899 0.001194 -0.012405 0.000353 0.000108 -0.000106 0.055548 0.062609 -0.021508 -0.001080 -0.001999 0.000324 -0.001939</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">-0.6615 0.7045 0.2572 0.7132 0.485 0.506 -0.2317 -0.5182 0.8233</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0812 -0.0774 0.1586</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.892 -10.392 21.285</vector3>
                     <vector3 dictRef="g:coupling.g">-3.887 -3.708 7.595</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.633 -3.467 7.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.8374 0.2379 0.4921 -0.1563 0.9669 -0.2015 -0.5238 0.0919 0.8469</matrix>
                     <vector3 dictRef="g:coupling.au">-0.03 -0.0272 0.0571</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.02 -3.648 7.668</vector3>
                     <vector3 dictRef="g:coupling.g">-1.434 -1.302 2.736</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.341 -1.217 2.558</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3836 0.2226 0.8963 0.8833 -0.1947 0.4264 0.2694 0.9553 -0.1219</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0336 0.0122 0.0214</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.511 1.636 2.875</vector3>
                     <vector3 dictRef="g:coupling.g">-1.61 0.584 1.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.505 0.546 0.959</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">-0.2228 0.1322 0.9659 0.9461 -0.2097 0.247 0.2352 0.9688 -0.0784</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -1.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.97 -0.042 1.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.346 -0.015 0.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.323 -0.014 0.338</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.2685 0.9537 0.1352 0.7554 -0.2956 0.5848 -0.5977 0.0549 0.7998</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0013 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.702 -0.18 0.882</vector3>
                     <vector3 dictRef="g:coupling.g">-0.251 -0.064 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.06 0.294</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">-0.0824 -0.5349 0.8409 0.1108 0.8336 0.5411 0.9904 -0.1378 0.0095</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0011 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.427 -0.145 0.572</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.052 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.048 0.191</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">-0.2624 0.9633 -0.0573 0.9386 0.2409 -0.2471 0.2242 0.1186 0.9673</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.001 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.132 0.776</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.047 0.277</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.044 0.259</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">0.5033 0.8022 0.3213 -0.1125 -0.3078 0.9448 0.8568 -0.5116 -0.0647</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.207 -0.001 0.208</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.0 0.074</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.0 0.069</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">0.6263 0.6652 -0.4065 0.0533 0.4836 0.8737 0.7777 -0.5689 0.2674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.794 -0.598 1.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.283 -0.213 0.497</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.2 0.464</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.5134 0.7772 0.364 0.3113 -0.5639 0.7649 0.7997 -0.2794 -0.5314</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -6.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.078 0.339</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.028 0.121</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.026 0.113</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">-0.1457 0.8682 0.4743 0.4839 -0.3556 0.7996 0.8629 0.346 -0.3683</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -2.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.691 -0.101 0.792</vector3>
                     <vector3 dictRef="g:coupling.g">-0.247 -0.036 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.231 -0.034 0.264</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1375 -0.4243 0.895 -0.6166 0.6705 0.4126 0.7752 0.6086 0.1695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -1.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.205 -0.018 0.223</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.007 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.006 0.074</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3721 0.8038 -0.4641 0.2281 0.4055 0.8852 0.8997 -0.4353 -0.0325</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.18 0.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.064 0.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.06 0.135</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">0.0254 0.998 -0.0586 0.5163 0.0371 0.8556 0.856 -0.052 -0.5143</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.298 -0.229 0.527</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.082 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.076 0.176</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">0.0489 -0.6518 0.7568 0.466 0.6851 0.5599 0.8834 -0.3253 -0.3373</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.251 -0.147 0.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.052 0.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.049 0.133</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">0.9539 -0.0184 -0.2996 0.2883 -0.2218 0.9315 0.0836 0.9749 0.2063</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 0.003 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.016 0.402 0.614</vector3>
                     <vector3 dictRef="g:coupling.g">-0.362 0.143 0.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.339 0.134 0.205</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">0.227 -0.4173 0.88 -0.1469 0.8785 0.4545 0.9628 0.2324 -0.1381</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0033 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.657 -0.444 1.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.234 -0.158 0.393</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.219 -0.148 0.367</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1441 0.1321 0.9807 0.1507 0.9765 -0.1537 0.978 -0.17 -0.1208</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0032 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.649 -0.434 1.083</vector3>
                     <vector3 dictRef="g:coupling.g">-0.232 -0.155 0.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.145 0.361</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.9598 -0.0689 -0.2722 0.2616 -0.1329 0.956 0.102 0.9887 0.1095</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 0.0016 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.603 0.214 0.388</vector3>
                     <vector3 dictRef="g:coupling.g">-0.215 0.076 0.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.201 0.071 0.13</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">0.8066 0.0379 -0.5899 -0.2707 0.9109 -0.3116 0.5255 0.411 0.745</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -1.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.442 -0.035 0.476</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.012 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.012 0.159</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">0.9615 -0.0982 -0.2566 0.2428 -0.1333 0.9609 0.1286 0.9862 0.1043</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 0.0016 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.597 0.213 0.383</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 0.076 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 0.071 0.128</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.748 -0.4506 -0.4873 0.3235 -0.3936 0.8605 0.5795 0.8013 0.1487</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -3.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.469 -0.143 0.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.051 0.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.048 0.204</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">0.2341 -0.1263 0.964 0.056 0.9916 0.1163 0.9706 -0.0267 -0.2392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0033 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.594 -0.446 1.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 -0.159 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 -0.149 0.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.8382 -0.1597 -0.5215 0.4823 -0.2292 0.8455 0.2546 0.9602 0.1151</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -1.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.181 -0.072 0.253</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.026 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.024 0.084</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">0.5047 -0.1806 0.8442 0.8132 -0.2288 -0.5351 0.2898 0.9566 0.0314</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.208 -0.185 0.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.066 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.062 0.131</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">0.1625 -0.0407 0.9859 0.971 -0.1712 -0.1671 0.1756 0.9844 0.0117</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -2.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.39 -0.089 0.48</vector3>
                     <vector3 dictRef="g:coupling.g">-0.139 -0.032 0.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.13 -0.03 0.16</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">-0.4734 0.0284 0.8804 0.4987 0.8326 0.2412 0.7261 -0.5532 0.4083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1338 0.0652 0.0686</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.162 2.516 2.645</vector3>
                     <vector3 dictRef="g:coupling.g">-1.842 0.898 0.944</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.722 0.839 0.882</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.7975 -0.1602 -0.5816 0.3413 0.9148 0.2159 0.4975 -0.3707 0.7843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0599 0.0174 0.0425</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.312 0.671 1.641</vector3>
                     <vector3 dictRef="g:coupling.g">-0.825 0.239 0.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.771 0.224 0.547</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">0.4671 0.8557 -0.2228 0.8495 -0.3644 0.3816 -0.2454 0.3675 0.8971</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3113 -0.302 0.6133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-41.773 -40.53 82.303</vector3>
                     <vector3 dictRef="g:coupling.g">-14.906 -14.462 29.368</vector3>
                     <vector3 dictRef="g:coupling.ten">-13.934 -13.519 27.453</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8825 0.3328 0.3324 -0.4214 0.8733 0.2445 -0.2089 -0.3559 0.9109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0783 -0.0706 0.1489</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.501 -9.48 19.98</vector3>
                     <vector3 dictRef="g:coupling.g">-3.747 -3.383 7.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.503 -3.162 6.665</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0721 -0.4094 0.9095 0.734 0.6392 0.2295 0.6753 -0.651 -0.3466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0633 0.0169 0.0464</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.498 2.269 6.229</vector3>
                     <vector3 dictRef="g:coupling.g">-3.032 0.81 2.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.835 0.757 2.078</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">0.0937 -0.1664 0.9816 0.43 0.896 0.1108 0.898 -0.4117 -0.1555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -3.0E-4 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.124 -0.14 3.264</vector3>
                     <vector3 dictRef="g:coupling.g">-1.115 -0.05 1.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.042 -0.047 1.089</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">0.9732 -0.1874 0.1335 0.059 0.764 0.6426 -0.2225 -0.6174 0.7545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0249 -0.0163 0.0412</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.337 -2.188 5.525</vector3>
                     <vector3 dictRef="g:coupling.g">-1.191 -0.781 1.971</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.113 -0.73 1.843</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">-0.233 0.4067 0.8834 0.9245 -0.189 0.3309 0.3015 0.8938 -0.3319</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0055 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.101 -0.742 1.843</vector3>
                     <vector3 dictRef="g:coupling.g">-0.393 -0.265 0.658</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 -0.247 0.615</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">-0.5159 0.8532 -0.0765 0.8566 0.5147 -0.0367 -0.008 0.0845 0.9964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 -0.0096 0.0231</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.803 -1.293 3.096</vector3>
                     <vector3 dictRef="g:coupling.g">-0.644 -0.461 1.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.602 -0.431 1.033</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">0.9659 -0.113 0.2331 -0.1837 0.3359 0.9238 0.1827 0.9351 -0.3037</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -6.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.425 -0.085 0.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.03 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.142 -0.028 0.17</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">0.9962 -0.0764 -0.041 0.035 -0.0778 0.9964 0.0793 0.994 0.0749</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.004 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.901 -2.113 5.014</vector3>
                     <vector3 dictRef="g:coupling.g">-1.035 -0.754 1.789</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.968 -0.705 1.672</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9524 -0.1012 0.2876 -0.1057 0.7751 0.6229 -0.286 -0.6236 0.7275</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.0025 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.329 0.992</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.118 0.354</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.11 0.331</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">0.9575 -0.0554 0.283 0.081 0.9935 -0.0794 -0.2768 0.099 0.9558</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0015 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.019 -0.815 2.833</vector3>
                     <vector3 dictRef="g:coupling.g">-0.72 -0.291 1.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.673 -0.272 0.945</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.0327 0.5975 0.8012 0.9967 -0.079 0.0182 0.0742 0.798 -0.5981</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 1.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 0.01 0.25</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 0.004 0.089</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 0.003 0.083</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8376 -0.3014 -0.4556 0.5152 0.1588 0.8422 0.1815 0.9402 -0.2883</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.479 0.991</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.171 0.354</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.16 0.331</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">0.9387 -0.2928 0.1819 0.1886 0.8781 0.4398 -0.2885 -0.3785 0.8795</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.614 -0.46 1.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.219 -0.164 0.383</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.205 -0.153 0.358</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">-0.3541 0.6354 0.6862 0.9074 0.0558 0.4166 0.2264 0.7702 -0.5963</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.391 -0.338 0.729</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.12 0.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.113 0.243</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">0.6511 0.4737 -0.593 0.5299 0.2757 0.802 -0.5434 0.8364 0.0715</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0247 0.0095 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.313 1.278 2.035</vector3>
                     <vector3 dictRef="g:coupling.g">-1.182 0.456 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.105 0.426 0.679</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">0.3599 0.4529 0.8157 -0.5342 0.8168 -0.2179 0.765 0.3573 -0.5359</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0156 -0.011 0.0266</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.089 -1.481 3.57</vector3>
                     <vector3 dictRef="g:coupling.g">-0.745 -0.529 1.274</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.697 -0.494 1.191</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.5225 -0.1411 0.8409 -0.444 0.7969 0.4097 0.7279 0.5874 -0.3537</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0113 0.0264</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.02 -1.521 3.54</vector3>
                     <vector3 dictRef="g:coupling.g">-0.721 -0.543 1.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.674 -0.507 1.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.662 0.5049 -0.5539 0.5238 0.2169 0.8237 -0.536 0.8355 0.1209</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 0.0058 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.992 0.778 1.214</vector3>
                     <vector3 dictRef="g:coupling.g">-0.711 0.278 0.433</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.665 0.26 0.405</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">-0.6139 -0.2475 0.7496 -0.032 0.9566 0.2896 0.7887 -0.1538 0.5952</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.317 0.386 0.932</vector3>
                     <vector3 dictRef="g:coupling.g">-0.47 0.138 0.332</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.439 0.129 0.311</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">0.6574 0.5173 -0.5479 0.4596 0.301 0.8356 -0.5972 0.8011 0.0399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 0.006 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.945 0.812 1.133</vector3>
                     <vector3 dictRef="g:coupling.g">-0.694 0.29 0.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.649 0.271 0.378</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.7322 0.4776 -0.4856 0.6401 -0.2388 0.7302 -0.2328 0.8455 0.4806</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 2.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.092 0.103 0.989</vector3>
                     <vector3 dictRef="g:coupling.g">-0.39 0.037 0.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.364 0.034 0.33</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">0.5102 0.2592 0.82 -0.5885 0.8006 0.1131 0.6272 0.5403 -0.561</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0121 0.0269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.988 -1.624 3.613</vector3>
                     <vector3 dictRef="g:coupling.g">-0.709 -0.58 1.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.663 -0.542 1.205</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6541 0.5262 -0.5434 0.5441 0.1718 0.8213 -0.5255 0.8328 0.1739</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.435 -0.254 0.689</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.091 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.085 0.23</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">-0.5793 -0.4788 0.6597 0.5304 0.393 0.7511 -0.6189 0.7851 0.0263</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.424 -0.308 0.732</vector3>
                     <vector3 dictRef="g:coupling.g">-0.151 -0.11 0.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.103 0.244</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">0.5025 0.2369 0.8315 0.6479 0.5336 -0.5435 -0.5725 0.8119 0.1146</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -3.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.176 -0.171 1.346</vector3>
                     <vector3 dictRef="g:coupling.g">-0.42 -0.061 0.48</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.392 -0.057 0.449</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">-0.4349 -0.3816 0.8156 0.7215 -0.6896 0.0622 0.5387 0.6155 0.5753</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1048 0.0357 0.0691</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.042 1.377 2.664</vector3>
                     <vector3 dictRef="g:coupling.g">-1.442 0.492 0.951</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.348 0.459 0.889</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">0.9884 -0.0595 0.1399 0.079 0.9873 -0.138 -0.1299 0.1474 0.9805</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1516 -0.1404 0.2921</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.848 -5.416 11.264</vector3>
                     <vector3 dictRef="g:coupling.g">-2.087 -1.933 4.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.951 -1.807 3.757</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.0045 0.9923 0.124 0.9576 -0.04 0.2854 -0.2882 -0.1174 0.9503</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0662 -0.0595 0.1258</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.342 -10.195 21.537</vector3>
                     <vector3 dictRef="g:coupling.g">-4.047 -3.638 7.685</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.783 -3.401 7.184</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0673 0.0625 0.9958 0.781 -0.6244 -0.0136 0.6209 0.7786 -0.0908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0033 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.058 -0.558 1.616</vector3>
                     <vector3 dictRef="g:coupling.g">-0.378 -0.199 0.577</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 -0.186 0.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7927 0.5332 0.2956 -0.3176 -0.0527 0.9467 -0.5204 0.8443 -0.1276</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0068 -0.0031 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.652 -1.677 5.329</vector3>
                     <vector3 dictRef="g:coupling.g">-1.303 -0.598 1.902</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.218 -0.559 1.778</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1368 -0.0985 0.9857 0.9356 -0.314 -0.1613 0.3254 0.9443 0.0492</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0019 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.233 -1.028 2.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.44 -0.367 0.807</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.411 -0.343 0.754</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.11919329e+00 4.88747399e-01 6.27108034e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="61">6 6 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 7 7 6 6 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 7 7 5 5 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018489784 0.084883324 -0.055835731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035371179 0.002620834 -0.010391066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000974884 -0.069919151 0.007132466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001519501 -0.000128848 -0.002445892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006885631 -0.019408997 0.028398513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003653230 -0.003195969 -0.000296584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003539993 0.001788509 -0.001895596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000426271 0.000297761 0.000286502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000507001 0.000781490 -0.001080940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000618047 -0.000787423 0.001062363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000316581 0.000008978 0.000129291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005228 -0.000063379 -0.000244624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116023 -0.000033240 -0.000081046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000215638 0.000300477 0.000135789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019938 0.000043787 -0.000113999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161160 -0.000744332 -0.000517130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381442 0.000221244 0.000205427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008427 0.000061860 0.000030792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157646 -0.000345515 0.000230376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000202394 0.000020770 0.000077633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000266184 0.000222247 0.000008864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340535 0.000082181 -0.000084924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089625 0.000034120 -0.000268858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008186 -0.000028614 -0.000009148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020398 0.000020694 0.000004131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000089037 -0.000029408 -0.000032581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049861622 0.010796445 0.022338316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014114982 -0.001761960 0.015805143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015744021 0.057197709 0.044347938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007715902 0.021565634 0.001352309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026752231 -0.044245237 -0.008084223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000469353 0.000012406 0.000819860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006534896 -0.006651696 -0.021719702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000327572 -0.004001436 -0.000228180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449213 0.001872533 0.001118318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167581 0.000127896 -0.000099695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114928 0.001040932 0.000827162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000060929 -0.000996707 -0.000051540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000935 -0.000147307 0.000339960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013309 0.000286953 0.000250487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024715 -0.000037018 0.000051664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001222 0.000202868 -0.000087170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007855 0.000081260 0.000100343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001546475 -0.001057315 -0.000037416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647742 -0.000133285 -0.000252590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048701 0.000478389 0.000336583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071681 -0.000271295 -0.000174007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262529 0.000124684 -0.000184088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000407086 -0.000012356 0.000061502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169881 0.000206011 0.000414337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013186 0.000068704 0.000021060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077697 -0.000049433 0.000019442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003716 -0.000077660 -0.000030538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013477 -0.000102259 0.000028961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034326020 -0.004714997 -0.009359064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004058596 -0.021744927 -0.014446347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007805052 -0.011705192 -0.001528135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003571496 0.006921405 0.002103693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000531263 0.001608671 -0.000324539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000360508 -0.000840223 -0.000175230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002599718 -0.000745598 0.002041359</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084883324</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013513910</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7816</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7797</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7796</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7783</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7782</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7778</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7770</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7769</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7764</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7765</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7765</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7765</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7765</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7765</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7765</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7766</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7766</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7766</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7766</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">-1425.53878169978</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878213502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000435241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878217216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878217375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878217424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878217428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878217426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878217430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878217438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1425.53878217437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1425.53878217</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7766</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.409849903486e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.014410988660e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.886276792773e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1571963200 LenY=  1571520310</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7766</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">C C C H C C C C H C H C H H H C C C C H C H C H H H N N C C C H C C C C H C H C H H H C C C C H C H C H H H N N B B H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">13 13 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 13 13 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 11 11 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.03672 0.02092 -0.01622 0.00052 -0.01065 0.00778 0.00649 -0.00251 -0.00032 -0.00292 -0.00038 0.00375 0.00018 0.00022 -0.00029 -0.00908 0.00914 0.00716 -0.00183 -0.00024 -0.00239 -0.00031 0.00344 0.00015 0.00016 -0.00027 -0.06008 0.01623 0.04436 0.02776 -0.02262 0.00061 -0.01541 0.01254 0.00830 -0.00363 -0.00047 -0.00416 -0.00047 0.00550 0.00025 0.00033 -0.00041 -0.01275 0.01169 0.00910 -0.00372 -0.00041 -0.00434 -0.00049 0.00581 0.00023 0.00027 -0.00046 -0.06913 0.01921 0.05591 -0.00128 -0.00703 0.00033 0.00241</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">41.27519 23.51616 -18.23351 2.34332 -11.97249 8.74092 7.29908 -2.82020 -1.44170 -3.27912 -1.71055 4.21291 0.78631 0.97889 -1.31138 -10.21249 10.27694 8.04839 -2.05670 -1.06057 -2.68672 -1.38009 3.86313 0.64921 0.73457 -1.22056 -19.41112 5.24523 49.86752 31.21242 -25.43128 2.73804 -17.32262 14.10278 9.33225 -4.08131 -2.09569 -4.67105 -2.11670 6.18149 1.11700 1.49316 -1.83951 -14.33154 13.13876 10.23310 -4.18689 -1.84374 -4.87830 -2.20512 6.52819 1.01298 1.20300 -2.04057 -22.33475 6.20652 80.19886 -1.83042 -31.42525 1.49408 10.75092</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">14.72802 8.39115 -6.50617 0.83615 -4.27208 3.11898 2.60449 -1.00632 -0.51444 -1.17007 -0.61037 1.50327 0.28057 0.34929 -0.46793 -3.64407 3.66707 2.87187 -0.73388 -0.37844 -0.95869 -0.49245 1.37846 0.23166 0.26211 -0.43553 -6.92637 1.87163 17.79397 11.13737 -9.07451 0.97700 -6.18114 5.03222 3.32998 -1.45631 -0.74780 -1.66675 -0.75529 2.20571 0.39857 0.53280 -0.65638 -5.11385 4.68824 3.65143 -1.49399 -0.65789 -1.74070 -0.78684 2.32942 0.36145 0.42926 -0.72812 -7.96959 2.21464 28.61695 -0.65314 -11.21331 0.53313 3.83620</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">13.76792 7.84415 -6.08204 0.78165 -3.99359 2.91566 2.43471 -0.94072 -0.48090 -1.09380 -0.57058 1.40527 0.26228 0.32652 -0.43743 -3.40652 3.42802 2.68465 -0.68604 -0.35377 -0.89619 -0.46035 1.28860 0.21655 0.24503 -0.40713 -6.47485 1.74962 16.63401 10.41134 -8.48296 0.91331 -5.77820 4.70418 3.11290 -1.36138 -0.69905 -1.55810 -0.70606 2.06192 0.37259 0.49806 -0.61359 -4.78049 4.38262 3.41340 -1.39660 -0.61501 -1.62722 -0.73555 2.17757 0.33789 0.40128 -0.68066 -7.45007 2.07027 26.75146 -0.61056 -10.48234 0.49837 3.58612</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">-0.100178 -0.071296 0.018895 0.001361 0.006108 -0.010046 -0.004503 0.005246 -0.000989 0.005149 -0.000216 -0.007539 0.000562 0.000901 0.001542 0.008817 -0.008766 -0.003357 0.005796 -0.000005 0.004994 0.000423 -0.007097 0.000737 0.000830 0.001585 0.077561 -0.047921 -0.129900 -0.092636 0.028716 0.002603 0.011085 -0.015052 -0.009758 0.007604 -0.001055 0.007218 0.000673 -0.010876 0.000863 0.001348 0.002328 0.012705 -0.014126 -0.005735 0.008140 -0.000011 0.007015 0.000136 -0.010798 0.001025 0.000931 0.002271 0.090916 -0.069863 -0.127136 0.002354 0.021035 0.002350 0.002674</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">-0.065285 -0.064785 0.016458 0.000808 -0.003036 0.018140 0.014951 -0.005504 0.000886 -0.005369 0.000827 0.009343 -0.000051 -0.000167 -0.000113 -0.007907 0.015136 0.011533 -0.005967 0.000144 -0.005475 -0.000179 0.010002 -0.000308 -0.000306 -0.000279 0.070961 -0.056133 -0.108369 -0.088686 0.022967 0.000177 0.005672 0.010239 0.014569 0.000720 0.002631 0.000113 0.000281 -0.005290 -0.000151 -0.000410 -0.001322 0.005359 -0.000603 -0.000469 0.001995 0.001876 0.002549 0.001114 -0.007223 -0.000392 -0.000138 -0.001412 0.082341 -0.073517 -0.137414 0.002731 -0.022451 0.000243 -0.001716</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">0.165463 0.136081 -0.035353 -0.002170 -0.003072 -0.008094 -0.010449 0.000259 0.000102 0.000220 -0.000611 -0.001804 -0.000511 -0.000734 -0.001429 -0.000911 -0.006370 -0.008176 0.000171 -0.000139 0.000481 -0.000244 -0.002905 -0.000429 -0.000524 -0.001307 -0.148522 0.104055 0.238269 0.181322 -0.051683 -0.002780 -0.016756 0.004813 -0.004811 -0.008324 -0.001576 -0.007331 -0.000954 0.016166 -0.000713 -0.000938 -0.001007 -0.018064 0.014729 0.006204 -0.010135 -0.001865 -0.009565 -0.001250 0.018021 -0.000632 -0.000794 -0.000859 -0.173257 0.143380 0.264549 -0.005085 0.001416 -0.002593 -0.000958</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">-0.003919 0.000701 -0.000466 0.000505 0.005857 -0.001510 -0.010037 0.003993 0.000212 0.004958 0.002921 -0.005251 0.000625 0.001139 0.001153 -0.004510 -0.001280 0.010072 -0.003250 -0.000213 -0.003855 -0.000586 0.005005 -0.000453 -0.000606 -0.000736 -0.000380 -0.002032 -0.002851 0.004883 0.001080 -0.000580 -0.004896 -0.000314 0.011133 -0.003864 0.000065 -0.004465 -0.003320 0.004209 -0.000507 -0.001087 -0.001322 0.004335 -0.001198 -0.012136 0.003679 -0.000421 0.004431 0.000419 -0.005564 0.000396 0.000960 0.001346 -0.000373 0.000261 0.004484 -0.000943 0.001985 -0.000360 0.000226</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">0.007891 -0.008464 -0.000062 0.000207 -0.003668 0.002645 0.001193 -0.001545 -0.000291 -0.001932 -0.001265 0.004708 0.000013 -0.000007 0.000473 0.002797 -0.001173 -0.002503 0.001405 -0.000109 0.001726 0.000674 -0.003566 0.000066 -0.000051 -0.000220 0.009888 -0.010159 -0.015383 0.020761 0.002277 0.000243 0.006928 -0.003195 -0.006137 0.004673 0.000465 0.004527 0.002535 -0.009354 0.000402 0.000485 0.000170 -0.008366 0.004878 0.013020 -0.005668 -0.000289 -0.006166 -0.000627 0.011988 -0.000481 -0.000184 -0.000182 -0.001102 -0.015219 0.053411 0.000843 -0.001306 0.000413 0.002903</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">-0.097141 -0.042794 0.010619 0.000791 0.011052 -0.007405 -0.005670 0.006756 0.002067 0.006401 -0.000347 -0.013804 0.000301 -0.000013 -0.000483 0.011002 -0.010406 -0.007930 0.006229 0.001842 0.005826 0.000836 -0.012418 0.000148 0.000054 -0.000525 0.033545 -0.008126 0.093690 0.046673 -0.018210 -0.000679 0.013750 -0.022853 -0.017768 0.009366 0.001540 0.008840 -0.000116 -0.018400 0.000116 -0.000162 -0.001079 0.013239 -0.022368 -0.019599 0.009312 0.001186 0.008997 0.000787 -0.018815 0.000031 -0.000037 -0.001150 -0.045388 0.031712 0.031804 -0.000628 0.001890 -0.000303 -0.000373</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">0.6507 0.7195 0.2425 0.7588 -0.604 -0.2439 0.029 -0.3428 0.939</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1016 -0.0996 0.2012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.63 -13.365 26.995</vector3>
                     <vector3 dictRef="g:coupling.g">-4.863 -4.769 9.632</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.546 -4.458 9.004</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.3957 0.8966 0.1986 0.9175 -0.3952 -0.0441 -0.0389 -0.1997 0.9791</matrix>
                     <vector3 dictRef="g:coupling.au">-0.074 -0.0712 0.1451</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.924 -9.553 19.477</vector3>
                     <vector3 dictRef="g:coupling.g">-3.541 -3.409 6.95</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.31 -3.187 6.497</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-5.0E-4 -0.1933 0.9811 0.5722 0.8046 0.1588 0.8201 -0.5615 -0.1102</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0374 0.0182 0.0192</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.025 2.445 2.58</vector3>
                     <vector3 dictRef="g:coupling.g">-1.793 0.873 0.92</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.676 0.816 0.86</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">-0.0216 -0.2383 0.971 -0.5851 0.7905 0.181 0.8107 0.5642 0.1565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.264 0.329 0.935</vector3>
                     <vector3 dictRef="g:coupling.g">-0.451 0.117 0.334</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.422 0.11 0.312</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">-0.2907 0.6891 -0.6638 -0.6565 0.361 0.6623 0.6961 0.6283 0.3475</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 0.0066 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.167 0.884 1.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.773 0.315 0.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.723 0.295 0.428</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">0.7181 -0.1307 -0.6835 0.6923 0.2338 0.6827 -0.0706 0.9634 -0.2584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0079 0.0202</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.649 -1.067 2.716</vector3>
                     <vector3 dictRef="g:coupling.g">-0.588 -0.381 0.969</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.55 -0.356 0.906</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">0.2375 0.2851 0.9286 0.8953 0.3067 -0.3231 -0.3769 0.9081 -0.1824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0084 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.595 -1.123 2.718</vector3>
                     <vector3 dictRef="g:coupling.g">-0.569 -0.401 0.97</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.532 -0.375 0.907</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">-0.2495 0.8158 -0.5217 -0.3901 0.4084 0.8252 0.8863 0.4094 0.2164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 0.0043 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.482 0.581 0.901</vector3>
                     <vector3 dictRef="g:coupling.g">-0.529 0.207 0.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.494 0.194 0.3</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">0.416 -0.5784 0.7017 0.9094 0.2698 -0.3166 -0.0062 0.7698 0.6382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -8.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.947 -0.44 1.387</vector3>
                     <vector3 dictRef="g:coupling.g">-0.338 -0.157 0.495</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.316 -0.147 0.463</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">-0.3043 0.8085 -0.5037 -0.3294 0.4068 0.8521 0.8938 0.4252 0.1425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 0.004 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.506 0.54 0.966</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 0.193 0.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 0.18 0.322</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">0.7591 -0.5604 0.3313 -0.0958 0.4072 0.9083 0.6439 0.7212 -0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -6.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.56 -0.338 1.898</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.121 0.677</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.52 -0.113 0.633</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3777 0.4431 0.813 0.8935 0.4046 0.1946 -0.2428 0.8 -0.5487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0089 0.0204</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.545 -1.193 2.738</vector3>
                     <vector3 dictRef="g:coupling.g">-0.551 -0.426 0.977</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.515 -0.398 0.913</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2734 -0.5848 0.7637 -0.4833 0.6029 0.6347 0.8317 0.5426 0.1178</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -2.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.393 -0.125 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.045 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.042 0.173</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">-0.5357 0.8432 0.0445 0.0285 -0.0346 0.999 0.8439 0.5364 -0.0055</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.476 -0.392 0.867</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.14 0.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.131 0.289</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">-0.2684 0.427 0.8635 -0.3586 0.7877 -0.501 0.8941 0.4441 0.0583</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -3.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.968 -0.176 1.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.346 -0.063 0.408</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.323 -0.059 0.382</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">0.2005 0.7927 -0.5756 0.1359 0.5594 0.8177 0.9702 -0.2422 0.0045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 0.0071 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.286 0.95 1.336</vector3>
                     <vector3 dictRef="g:coupling.g">-0.816 0.339 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.763 0.317 0.446</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">0.5013 0.3358 0.7975 0.8648 -0.1661 -0.4738 -0.0266 0.9272 -0.3737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0079 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.542 -1.057 2.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.55 -0.377 0.927</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.514 -0.353 0.867</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2562 0.4171 0.872 0.8713 -0.291 0.3952 0.4186 0.861 -0.2888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0079 0.0191</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.507 -1.054 2.562</vector3>
                     <vector3 dictRef="g:coupling.g">-0.538 -0.376 0.914</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.503 -0.352 0.854</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.2092 0.8342 -0.5102 0.1876 0.4778 0.8582 0.9597 -0.2752 -0.0565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0106 0.0039 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.421 0.53 0.892</vector3>
                     <vector3 dictRef="g:coupling.g">-0.507 0.189 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.474 0.177 0.297</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">-0.0354 -0.6807 0.7317 0.9919 0.0653 0.1087 -0.1218 0.7297 0.6729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.986 -0.016 1.002</vector3>
                     <vector3 dictRef="g:coupling.g">-0.352 -0.006 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.329 -0.005 0.334</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">0.2662 0.8274 -0.4945 0.2169 0.4484 0.8671 0.9392 -0.3381 -0.0601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 0.0039 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.368 0.527 0.842</vector3>
                     <vector3 dictRef="g:coupling.g">-0.488 0.188 0.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.456 0.176 0.281</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">-0.4268 -0.6204 0.658 -0.1563 0.7672 0.622 0.8907 -0.1627 0.4244</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 6.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.784 0.33 0.454</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 0.118 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 0.11 0.152</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">0.2085 0.4682 0.8587 0.9509 -0.3024 -0.0659 0.2288 0.8302 -0.5083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0084 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.415 -1.133 2.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.505 -0.404 0.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.472 -0.378 0.85</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.2689 0.7084 -0.6525 0.2222 0.6136 0.7577 0.9372 -0.3488 0.0076</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.329 -0.154 0.483</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.055 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.052 0.161</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">0.3359 0.8217 -0.4603 0.2176 0.4078 0.8868 0.9164 -0.3981 -0.0418</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.311 -0.273 0.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.111 -0.097 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.091 0.195</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">0.162 0.4388 0.8839 0.2822 0.8377 -0.4675 0.9456 -0.3252 -0.0119</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -2.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.858 -0.125 0.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 -0.044 0.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 -0.042 0.328</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">-0.0424 -0.1475 0.9882 -0.4004 0.9087 0.1184 0.9154 0.3906 0.0976</matrix>
                     <vector3 dictRef="g:coupling.au">-0.154 0.0755 0.0785</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.938 2.912 3.026</vector3>
                     <vector3 dictRef="g:coupling.g">-2.119 1.039 1.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.981 0.971 1.009</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.2793 0.9579 0.0658 0.958 -0.2827 0.0489 -0.0655 -0.0494 0.9966</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0573 -0.0478 0.1051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.209 -1.845 4.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.788 -0.658 1.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.737 -0.615 1.352</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">-0.4415 0.8654 -0.237 0.8964 0.4371 -0.0737 -0.0397 0.245 0.9687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1326 -0.13 0.2626</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.789 -17.448 35.237</vector3>
                     <vector3 dictRef="g:coupling.g">-6.348 -6.226 12.574</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.934 -5.82 11.754</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4226 0.8985 -0.1191 0.9032 0.4066 -0.1372 0.0749 0.1655 0.9834</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0972 -0.0936 0.1908</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.039 -12.559 25.598</vector3>
                     <vector3 dictRef="g:coupling.g">-4.653 -4.481 9.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.349 -4.189 8.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0291 0.2251 0.9739 -0.29 0.9305 -0.2237 0.9566 0.289 -0.0382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.056 0.027 0.029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.509 3.624 3.885</vector3>
                     <vector3 dictRef="g:coupling.g">-2.679 1.293 1.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.505 1.209 1.296</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">-0.0209 0.2097 0.9775 0.2457 0.9488 -0.1983 0.9691 -0.2361 0.0714</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 2.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.564 0.09 1.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.558 0.032 0.526</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.522 0.03 0.492</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.2247 -0.4258 0.8765 0.5855 0.66 0.4708 0.7789 -0.6189 -0.101</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0252 0.0111 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.383 1.494 1.889</vector3>
                     <vector3 dictRef="g:coupling.g">-1.207 0.533 0.674</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.129 0.498 0.63</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">0.6819 0.4656 0.5641 0.7303 -0.477 -0.489 0.0414 0.7454 -0.6653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0179 -0.0127 0.0306</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.403 -1.705 4.109</vector3>
                     <vector3 dictRef="g:coupling.g">-0.858 -0.608 1.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.802 -0.569 1.37</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">-0.2294 0.5573 0.798 0.9228 -0.1363 0.3605 0.3097 0.819 -0.483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0155 -0.0138 0.0293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.074 -1.852 3.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.74 -0.661 1.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.692 -0.618 1.31</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">-0.2496 -0.5222 0.8155 0.2558 0.7766 0.5757 0.934 -0.3523 0.0602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 0.0064 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.114 0.857 1.256</vector3>
                     <vector3 dictRef="g:coupling.g">-0.754 0.306 0.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.705 0.286 0.419</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">-0.3394 -0.2799 0.898 0.9393 -0.151 0.308 0.0494 0.9481 0.3142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -9.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.191 -0.487 1.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.425 -0.174 0.599</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.397 -0.163 0.56</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2716 -0.5454 0.7929 0.3099 0.7305 0.6086 0.9111 -0.411 0.0294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 0.0056 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.008 0.749 1.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.716 0.267 0.449</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.67 0.25 0.42</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">0.666 0.5088 -0.5455 0.1391 0.6337 0.761 0.7329 -0.5827 0.3513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -6.0E-4 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.102 -0.313 2.416</vector3>
                     <vector3 dictRef="g:coupling.g">-0.75 -0.112 0.862</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.701 -0.104 0.806</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.327 0.7779 0.5366 0.9124 -0.4078 0.0352 -0.2462 -0.478 0.8431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 -0.0131 0.0293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.175 -1.76 3.936</vector3>
                     <vector3 dictRef="g:coupling.g">-0.776 -0.628 1.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.726 -0.587 1.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3026 -0.3452 0.8884 0.247 0.8719 0.4229 0.9206 -0.3474 0.1786</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.477 -0.127 0.604</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.045 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.042 0.202</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">-0.3258 -0.3252 0.8877 0.3174 0.8468 0.4267 0.8905 -0.4208 0.1727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.564 -0.48 1.044</vector3>
                     <vector3 dictRef="g:coupling.g">-0.201 -0.171 0.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.16 0.348</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">0.1997 0.7934 0.575 -0.2987 -0.5096 0.8069 0.9332 -0.3329 0.1353</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -4.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.3 -0.207 1.507</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.074 0.538</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.069 0.503</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">0.2345 -0.4022 0.885 -0.1292 0.8894 0.4385 0.9635 0.2171 -0.1566</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0263 0.0113 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.529 1.51 2.019</vector3>
                     <vector3 dictRef="g:coupling.g">-1.259 0.539 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.177 0.504 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.5119 0.6691 0.5387 0.8529 0.4708 0.2257 0.1026 -0.575 0.8117</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 -0.0135 0.0312</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.374 -1.811 4.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.847 -0.646 1.493</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.792 -0.604 1.396</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.2357 0.8059 0.5431 0.87 0.074 -0.4874 0.433 -0.5874 0.6837</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0172 -0.0141 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.312 -1.887 4.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.825 -0.673 1.498</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.771 -0.629 1.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.259 -0.4654 0.8464 -0.1623 0.8429 0.5131 0.9521 0.2703 -0.1428</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 0.007 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.28 0.933 1.346</vector3>
                     <vector3 dictRef="g:coupling.g">-0.813 0.333 0.48</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.76 0.311 0.449</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.074 -0.2702 0.96 0.9762 0.2165 -0.0143 -0.204 0.9381 0.2798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -1.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.185 -0.054 1.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.423 -0.019 0.442</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.395 -0.018 0.413</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">0.3024 -0.4591 0.8353 -0.3476 0.7629 0.5451 0.8875 0.4552 -0.0712</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 0.007 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.246 0.934 1.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.802 0.333 0.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.749 0.311 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.3574 -0.2944 0.8863 0.9125 -0.0923 -0.3986 0.1992 0.9512 0.2357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 4.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.941 0.196 0.745</vector3>
                     <vector3 dictRef="g:coupling.g">-0.336 0.07 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.314 0.065 0.249</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">-0.2503 0.8177 0.5184 0.9225 0.364 -0.1288 0.294 -0.4459 0.8454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0174 -0.0147 0.0321</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.341 -1.968 4.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.835 -0.702 1.538</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.781 -0.657 1.437</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3077 -0.3551 0.8827 -0.1133 0.9075 0.4045 0.9447 0.2245 -0.239</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 -0.228 0.662</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.081 0.236</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.076 0.221</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">0.2704 -0.3237 0.9067 -0.4315 0.8011 0.4147 0.8606 0.5034 -0.0769</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.36 0.805</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.128 0.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.12 0.269</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">-0.2083 0.8147 0.5412 0.3081 -0.4705 0.8269 0.9282 0.339 -0.153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -3.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.345 -0.146 1.49</vector3>
                     <vector3 dictRef="g:coupling.g">-0.48 -0.052 0.532</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.449 -0.049 0.497</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">0.0042 0.1698 0.9855 0.2203 0.9611 -0.1666 0.9754 -0.2178 0.0333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1811 0.0901 0.091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.984 3.476 3.508</vector3>
                     <vector3 dictRef="g:coupling.g">-2.492 1.24 1.252</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.33 1.159 1.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2912 0.9441 -0.1547 0.9542 0.2982 0.0237 -0.0685 0.1407 0.9877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0788 -0.0702 0.149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.039 -2.706 5.745</vector3>
                     <vector3 dictRef="g:coupling.g">-1.084 -0.966 2.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.014 -0.903 1.916</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">-0.0494 0.9962 -0.0718 0.99 0.0393 -0.1357 0.1324 0.0778 0.9881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1399 -0.1343 0.2742</vector3>
                     <vector3 dictRef="g:coupling.mhz">-23.958 -22.991 46.948</vector3>
                     <vector3 dictRef="g:coupling.g">-8.549 -8.204 16.752</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.991 -7.669 15.66</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1023 0.0663 0.9925 0.7608 0.648 0.0351 -0.6408 0.7587 -0.1168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 0.0016 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.893 0.272 0.62</vector3>
                     <vector3 dictRef="g:coupling.g">-0.319 0.097 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.298 0.091 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0476 0.9956 -0.0806 0.058 0.0833 0.9948 0.9972 0.0427 -0.0617</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0227 0.0015 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.111 0.799 11.312</vector3>
                     <vector3 dictRef="g:coupling.g">-4.322 0.285 4.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.04 0.267 3.773</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0751 0.0944 0.9927 0.1796 0.9805 -0.0796 0.9809 -0.1723 0.0906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 2.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.416 0.108 1.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.505 0.038 0.467</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.472 0.036 0.436</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT58417.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  2 12:20:28 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-14.52776 -14.52410 -14.50925 -14.49970 -10.35072 -10.34999 -10.34464 -10.34316 -10.32444 -10.32055 -10.32014 -10.31513 -10.31323 -10.31171 -10.31116 -10.31075 -10.31004 -10.30966 -10.30815 -10.30770 -10.30728 -10.30688 -10.30686 -10.30652 -10.30647 -10.30608 -10.30518 -10.30439 -10.30416 -10.30266 -10.30231 -10.30220 -10.30124 -10.29964 -6.86580 -6.83196 -1.17347 -1.15399 -0.97350 -0.96774 -0.96386 -0.95880 -0.93716 -0.92778 -0.91710 -0.89598 -0.84996 -0.84824 -0.84597 -0.84405 -0.84294 -0.84127 -0.83831 -0.83634 -0.74383 -0.73491 -0.72928 -0.72777 -0.72601 -0.70275 -0.69998 -0.69670 -0.69379 -0.67644 -0.67005 -0.66664 -0.65514 -0.64301 -0.61776 -0.61190 -0.60096 -0.59813 -0.58705 -0.57152 -0.56412 -0.56346 -0.55528 -0.55108 -0.54711 -0.54137 -0.54032 -0.53463 -0.53179 -0.53030 -0.51771 -0.51507 -0.51357 -0.51139 -0.50952 -0.50922 -0.50599 -0.50319 -0.49893 -0.48292 -0.47396 -0.46856 -0.46506 -0.46046 -0.45503 -0.44524 -0.44142 -0.43681 -0.43592 -0.43286 -0.43126 -0.42981 -0.42615 -0.42501 -0.40360 -0.39353 -0.38058 -0.36523 -0.35443 -0.34068 -0.33670 -0.33588 -0.33157 -0.32865 -0.31936 -0.31523 -0.30915 -0.17735</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.11345115e-01 2.94423966e-01 6.47994911e-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">1.0455 0.7484 1.6470</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0895</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.9006 -189.5800 -209.3993</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2727 -1.7502 10.8414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3927 3.7133 -16.1060 -0.2727 -1.7502 10.8414</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.0049 -58.1148 10.7053 6.2891 19.1795 16.2822 2.8889 27.8798 10.2584 3.5973</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12722.0311 -11328.2344 -926.5373 -21.9874 -10.2465 43.7377 436.7570 -3.4468 42.5735 -3774.8753 -2473.9131 -2105.8651 57.2568 -17.2212 -3.5752</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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               </property>
               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1425.5387822</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.77662</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750604</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.177E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.268E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4094378,8.6961707,-10.1056085,-2.0161353,8.7804416,3.6912606</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H25B2N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3223747 -0.338889 0.67603</array>
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                        id="a1"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
               </bondArray>
               <formula concise="C30H25B2N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">437.96979999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C30H25B2N4/c1-5-13-23(14-6-1)27-21-28(24-15-7-2-8-16-24)34-32-36-30(26-19-11-4-12-20-26)22-29(35(36)31-33(27)34)25-17-9-3-10-18-25/h1-22,31H,32H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,40,51,8,10,19,21,36,38,47,49,6,7,17,18,34,35,45,46,3,31,5,16,33,44,1,2,29,30,57,58,27,28,55,56/E:(1,3)(2,4)(5,6,9,10)(7,8,11,12)(13,14,17,18)(15,16,19,20)(21,22)(23,25)(24,26)(27,29)(28,30)(33,35)(34,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.4/rA:61nC3C3C3HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNNC3C3C3HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNNBB4HHH/rB:;s1s2;s3;s1;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;s1;s2s27;;;s29s30;s31;s29;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s30;s44;s44;s45;s45;s46;s46;s47s49;s47;s49;s51;s29;s30s55;s27s55;s28s56;s57;s58;s58;/rC:1.025,2.5375,-.1441;-1.2084,2.4273,-.1552;-.1288,3.2851,.0694;-.1795,4.3468,.2928;2.4234,2.9803,-.0476;2.8152,3.7804,1.0354;3.3688,2.6689,-1.0354;4.1227,4.2491,1.1341;2.0869,4.0223,1.8128;4.6762,3.135,-.932;3.0722,2.0688,-1.8973;5.0582,3.9243,.1526;4.4141,4.8662,1.9867;5.4009,2.8854,-1.7098;6.0848,4.2884,.2312;-2.6401,2.7701,-.1246;-3.1313,3.5435,.9364;-3.5151,2.3932,-1.153;-4.4708,3.922,.9763;-2.4563,3.8357,1.7442;-4.854,2.7713,-1.1086;-3.1406,1.8094,-1.9949;-5.3366,3.5338,-.0452;-4.8412,4.5184,1.8129;-5.5251,2.4709,-1.916;-6.388,3.8277,-.0142;.6361,1.2613,-.4571;-.7208,1.2095,-.4686;1.2232,-2.4697,-.0728;-1.0142,-2.5273,-.0152;.1286,-3.3156,.1002;.1661,-4.3667,.3719;2.6483,-2.8086,.0526;3.1247,-3.9749,-.5643;3.5368,-2.0441,.824;4.4551,-4.3616,-.4228;2.4427,-4.5736,-1.1724;4.8663,-2.431,.9608;3.18,-1.1458,1.3305;5.3317,-3.5887,.3368;4.8102,-5.2691,-.9158;5.5436,-1.8256,1.567;6.3762,-3.8886,.4448;-2.4119,-2.9443,.165;-2.8389,-4.1724,-.3594;-3.3202,-2.17,.9017;-4.1448,-4.6127,-.1597;-2.1416,-4.7767,-.9441;-4.6254,-2.6107,1.0958;-2.9947,-1.2209,1.3297;-5.0433,-3.8317,.5657;-4.4644,-5.5685,-.5805;-5.3215,-1.9965,1.6712;-6.0689,-4.1743,.7191;.7346,-1.2097,-.3174;-.6274,-1.2542,-.2794;1.4326,.0368,-.5643;-1.3941,-.0992,-.9875;2.6164,.0741,-.6657;-2.5631,-.1186,-.6931;-1.1841,-.1773,-2.1977;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">12 12 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 14 12 12 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 14 11 11 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 2 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 2 3 3 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "25_rad.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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 2 3 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 21 21 23 27 27 28 29 29 29 30 30 30 31 33 33 34 34 35 35 36 36 38 38 40 44 44 45 45 46 46 47 47 49 49 51 55 55 56 57 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 5 27 3 16 28 4 6 7 8 9 10 11 12 13 12 14 15 17 18 19 20 21 22 23 24 23 25 26 28 57 58 31 33 55 31 44 56 32 34 35 36 37 38 39 40 41 40 42 43 45 46 47 48 49 50 51 52 51 53 54 56 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.3913 1.47 1.3704 1.397 1.4725 1.3487 1.0862 1.4024 1.4024 1.3925 1.0924 1.3918 1.0913 1.3942 1.0921 1.3948 1.092 1.0921 1.4018 1.4019 1.3925 1.0925 1.392 1.0908 1.3941 1.0921 1.3947 1.092 1.0922 1.3579 1.4646 1.5605 1.3941 1.4703 1.3733 1.3931 1.4697 1.3566 1.0863 1.4027 1.4032 1.3926 1.0924 1.3914 1.0913 1.3938 1.0921 1.3951 1.0921 1.0921 1.402 1.4026 1.3926 1.0924 1.3913 1.0908 1.3941 1.0922 1.3952 1.0921 1.0921 1.3633 1.4498 1.5566 1.1888 1.2057 1.2308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">3 3 5 3 3 16 1 1 2 1 1 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 28 2 2 27 31 31 33 31 31 44 29 29 30 29 29 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 30 30 45 44 44 47 44 44 49 45 45 51 46 46 51 47 47 49 29 29 56 30 30 55 27 27 55 28 28 28 56 56 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 44 44 44 45 45 45 46 46 46 47 47 47 49 49 49 51 51 51 55 55 55 56 56 56 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 27 27 16 28 28 2 4 4 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 57 57 27 58 58 33 55 55 44 56 56 30 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 45 46 46 47 48 48 49 50 50 51 52 52 51 53 53 49 54 54 56 57 57 55 58 58 55 59 59 56 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">128.0978 107.4634 124.4343 127.2343 108.2013 124.5118 106.6369 126.5516 126.6635 119.2291 121.8833 118.841 120.601 119.3177 120.0752 120.4332 119.6792 119.8821 120.1157 119.734 120.149 120.3028 119.5971 120.0985 119.7025 120.1577 120.1396 119.0052 121.9385 119.0026 120.5777 119.3812 120.0342 120.2613 119.7262 120.01 120.0452 119.7712 120.1826 120.3721 119.5309 120.0963 119.7372 120.1402 120.1225 108.7226 129.8645 120.7249 108.9585 132.727 117.7687 127.6347 107.427 124.8528 127.5478 108.2573 124.15 106.884 126.2333 126.622 118.9017 122.3492 118.6676 120.7033 119.2419 120.049 120.5038 119.7779 119.7142 120.1479 119.7034 120.1472 120.3659 119.5406 120.092 119.608 120.2109 120.1809 119.4945 121.5691 118.8762 120.5904 119.3686 120.0321 120.3903 119.555 120.053 120.126 119.7254 120.1468 120.3461 119.5588 120.0943 119.6682 120.1705 120.1612 108.695 130.3829 120.9143 108.7174 130.1265 117.0786 116.3933 121.4351 121.3977 104.9809 110.5308 107.8511 110.7669 108.4316 113.8534</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="172">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="172">5 5 27 27 3 3 27 27 3 3 5 5 16 16 28 28 3 3 28 28 3 3 16 16 1 1 7 7 1 1 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 57 57 1 1 28 28 2 2 2 27 27 27 33 33 55 55 31 31 55 55 31 31 33 33 44 44 56 56 31 31 56 56 31 31 44 44 29 29 35 35 29 29 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 30 30 46 46 30 30 45 45 44 44 48 48 44 44 50 50 45 45 52 52 46 46 53 53 29 29 57 57 29 29 56 56 30 30 30 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="172">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 49 49 49 49 55 55 55 55 55 55 55 55 56 56 56 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="172">3 3 3 3 5 5 5 5 27 27 27 27 3 3 3 3 16 16 16 16 28 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 57 57 57 57 58 58 58 58 58 58 31 31 31 31 33 33 33 33 55 55 55 55 31 31 31 31 44 44 44 44 56 56 56 56 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 45 45 45 45 46 46 46 46 47 47 47 47 49 49 49 49 51 51 51 51 51 51 51 51 56 56 56 56 57 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="172">2 4 2 4 6 7 6 7 28 57 28 57 1 4 1 4 17 18 17 18 27 58 27 58 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 2 58 2 58 55 59 55 59 56 60 61 56 60 61 30 32 30 32 34 35 34 35 56 57 56 57 29 32 29 32 45 46 45 46 55 58 55 58 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 47 48 47 48 49 50 49 50 51 52 51 52 51 53 51 53 49 54 49 54 47 54 47 54 30 58 30 58 27 59 27 59 28 60 61 28 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="172">179.4116 3.616 -1.3312 -177.1267 43.9206 -133.5681 -135.2204 47.291 1.2142 -169.1357 -179.4945 10.1556 -176.4656 -0.6762 0.9726 176.762 -46.0827 131.2225 136.8709 -45.8238 -0.2365 -171.3134 177.2883 6.2114 -178.065 2.8357 -0.4994 -179.5987 178.2132 -0.9299 0.7152 -178.4279 -0.0521 -179.6247 179.0404 -0.5321 -0.3818 -179.9177 178.7596 -0.7764 0.3949 -179.7736 179.9657 -0.2028 -0.179 179.9894 179.3546 -0.477 177.9774 -2.975 0.5921 179.6397 -178.0183 1.4079 -0.713 178.7132 -0.0837 179.554 -179.125 0.5126 0.3288 -179.983 -179.0957 0.5924 -0.3099 179.8448 -179.9461 0.2086 0.1878 -179.9668 -179.4986 0.3468 -0.6122 171.9892 170.7796 -16.619 153.1652 -16.8909 -16.1921 173.7518 -143.0258 -23.5439 101.5049 46.5172 165.999 -68.9522 175.3659 0.936 -1.3717 -175.8016 46.3636 -130.3074 -137.4302 45.8988 0.9093 179.8786 -175.9425 3.0267 -176.2849 -1.8831 1.3396 175.7415 -41.7385 135.4066 140.9876 -41.8672 -0.7954 155.2924 176.9289 -26.9833 -177.2762 3.6022 -0.4813 -179.6029 177.3234 -1.9366 0.6449 -178.6151 -0.0396 -179.5899 179.075 -0.4754 -0.2901 -179.8506 178.9703 -0.5902 0.4038 -179.7313 179.9522 -0.183 -0.2401 179.895 179.318 -0.5469 177.6173 -3.4692 0.395 179.3085 -177.7649 1.7636 -0.6026 178.9259 0.0677 179.572 -178.8386 0.6657 0.3498 -179.9604 -179.1764 0.5135 -0.3281 179.7322 -179.8302 0.2301 0.1202 -179.94 -179.568 0.3718 -0.074 -159.7038 -179.1589 21.2114 -165.1068 4.9533 13.7552 -176.1847 156.7634 37.4394 -88.1702 -48.7779 -168.1019 66.2885</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="172">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="177">0.00252 0.00290 0.00411 0.00476 0.00553 0.00917 0.00979 0.01053 0.01140 0.01187 0.01243 0.01308 0.01316 0.01408 0.01685 0.01693 0.01727 0.01737 0.01815 0.01824 0.01824 0.01833 0.01859 0.01877 0.01902 0.01905 0.01927 0.01976 0.02355 0.02369 0.02374 0.02395 0.02481 0.02492 0.02511 0.02519 0.02622 0.02629 0.02643 0.02656 0.02752 0.02756 0.02765 0.02772 0.02794 0.02947 0.02950 0.02957 0.02962 0.03015 0.03028 0.03029 0.03029 0.03053 0.04151 0.04190 0.04351 0.05375 0.06541 0.07561 0.09335 0.09664 0.09686 0.11011 0.11012 0.11035 0.11036 0.11456 0.11501 0.11514 0.11545 0.11758 0.11800 0.11836 0.11876 0.12218 0.12220 0.12233 0.12237 0.12557 0.12581 0.12604 0.12631 0.13022 0.14725 0.16100 0.16978 0.17698 0.17753 0.18027 0.18151 0.18576 0.19097 0.19272 0.19286 0.19301 0.19353 0.19556 0.19603 0.19688 0.19783 0.19815 0.19844 0.19957 0.20366 0.20701 0.20813 0.20857 0.23057 0.23117 0.23452 0.23642 0.25252 0.26254 0.26768 0.26962 0.28533 0.29258 0.29418 0.29447 0.29553 0.32817 0.33915 0.34455 0.35372 0.35844 0.36325 0.36333 0.36345 0.36357 0.36407 0.36430 0.36441 0.36464 0.36483 0.36498 0.36512 0.36522 0.36576 0.36597 0.36601 0.36604 0.36728 0.36751 0.36867 0.37134 0.37461 0.38268 0.38600 0.42120 0.42727 0.42965 0.43122 0.43258 0.43301 0.43312 0.43369 0.43801 0.43861 0.46380 0.46554 0.47521 0.48162 0.48839 0.48922 0.48941 0.49018 0.49260 0.49271 0.49325 0.49366 0.51746 0.52892 0.52915 0.52925 0.52956 0.54507</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.80 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00024457 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="350">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000007 0.000001 0.000923 0.000245</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">-2.210692e-09</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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 1 2 2 2 3 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 21 21 23 27 27 28 29 29 29 30 30 30 31 33 33 34 34 35 35 36 36 38 38 40 44 44 45 45 46 46 47 47 49 49 51 55 55 56 57 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 5 27 3 16 28 4 6 7 8 9 10 11 12 13 12 14 15 17 18 19 20 21 22 23 24 23 25 26 28 57 58 31 33 55 31 44 56 32 34 35 36 37 38 39 40 41 40 42 43 45 46 47 48 49 50 51 52 51 53 54 56 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.3913 1.47 1.3704 1.397 1.4725 1.3487 1.0862 1.4024 1.4024 1.3925 1.0924 1.3918 1.0913 1.3942 1.0921 1.3948 1.092 1.0921 1.4018 1.4019 1.3925 1.0925 1.392 1.0908 1.3941 1.0921 1.3947 1.092 1.0922 1.3579 1.4646 1.5605 1.3941 1.4703 1.3733 1.3931 1.4697 1.3566 1.0863 1.4027 1.4032 1.3926 1.0924 1.3914 1.0913 1.3938 1.0921 1.3951 1.0921 1.0921 1.402 1.4026 1.3926 1.0924 1.3913 1.0908 1.3941 1.0922 1.3952 1.0921 1.0921 1.3633 1.4498 1.5566 1.1888 1.2057 1.2308</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">3 3 5 3 3 16 1 1 2 1 1 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 2 2 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 1 1 28 2 2 27 31 31 33 31 31 44 29 29 30 29 29 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 30 30 45 44 44 47 44 44 49 45 45 51 46 46 51 47 47 49 29 29 56 30 30 55 27 27 55 28 28 28 56 56 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 44 44 44 45 45 45 46 46 46 47 47 47 49 49 49 51 51 51 55 55 55 56 56 56 57 57 57 58 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">5 27 27 16 28 28 2 4 4 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 57 57 27 58 58 33 55 55 44 56 56 30 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 45 46 46 47 48 48 49 50 50 51 52 52 51 53 53 49 54 54 56 57 57 55 58 58 55 59 59 56 60 61 60 61 61</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="171">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="171">5 5 27 27 3 3 27 27 3 3 5 5 16 16 28 28 3 3 28 28 3 3 16 16 1 1 7 7 1 1 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 2 2 18 18 2 2 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 1 1 57 57 1 1 28 28 2 2 2 27 27 27 33 33 55 55 31 31 55 55 31 31 33 33 44 44 56 56 31 31 56 56 31 31 44 44 29 29 35 35 29 29 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 30 30 46 46 30 30 45 45 44 44 48 48 44 44 50 50 45 45 52 52 46 46 53 53 29 29 57 57 29 29 56 56 30 30 30 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="171">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 47 47 47 47 49 49 49 49 55 55 55 55 55 55 55 55 56 56 56 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="171">3 3 3 3 5 5 5 5 27 27 27 27 3 3 3 3 16 16 16 16 28 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 28 28 28 28 57 57 57 57 58 58 58 58 58 58 31 31 31 31 33 33 33 33 55 55 55 55 31 31 31 31 44 44 44 44 56 56 56 56 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 45 45 45 45 46 46 46 46 47 47 47 47 49 49 49 49 51 51 51 51 51 51 51 51 56 56 56 56 57 57 57 57 58 58 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="171">2 4 2 4 6 7 6 7 28 57 28 57 1 4 1 4 17 18 17 18 27 58 27 58 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 2 58 2 58 55 59 55 59 56 60 61 56 60 61 30 32 30 32 34 35 34 35 56 57 56 57 29 32 29 32 45 46 45 46 55 58 55 58 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 47 48 47 48 49 50 49 50 51 52 51 52 51 53 51 53 49 54 49 54 47 54 47 54 30 58 30 58 27 59 27 59 28 60 61 28 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="171">179.4116 3.616 -1.3312 -177.1267 43.9206 -133.5681 -135.2204 47.291 1.2142 -169.1357 -179.4945 10.1556 -176.4656 -0.6762 0.9726 176.762 -46.0827 131.2225 136.8709 -45.8238 -0.2365 -171.3134 177.2883 6.2114 -178.065 2.8357 -0.4994 -179.5987 178.2132 -0.9299 0.7152 -178.4279 -0.0521 -179.6247 179.0404 -0.5321 -0.3818 -179.9177 178.7596 -0.7764 0.3949 -179.7736 179.9657 -0.2028 -0.179 179.9894 179.3546 -0.477 177.9774 -2.975 0.5921 179.6397 -178.0183 1.4079 -0.713 178.7132 -0.0837 179.554 -179.125 0.5126 0.3288 -179.983 -179.0957 0.5924 -0.3099 179.8448 -179.9461 0.2086 0.1878 -179.9668 -179.4986 0.3468 -0.6122 171.9892 170.7796 -16.619 153.1652 -16.8909 -16.1921 173.7518 -143.0258 -23.5439 101.5049 46.5172 165.999 -68.9522 175.3659 0.936 -1.3717 -175.8016 46.3636 -130.3074 -137.4302 45.8988 0.9093 179.8786 -175.9425 3.0267 -176.2849 -1.8831 1.3396 175.7415 -41.7385 135.4066 140.9876 -41.8672 -0.7954 155.2924 176.9289 -26.9833 -177.2762 3.6022 -0.4813 -179.6029 177.3234 -1.9366 0.6449 -178.6151 -0.0396 -179.5899 179.075 -0.4754 -0.2901 -179.8506 178.9703 -0.5902 0.4038 -179.7313 179.9522 -0.183 -0.2401 179.895 179.318 -0.5469 177.6173 -3.4692 0.395 179.3085 -177.7649 1.7636 -0.6026 178.9259 0.0677 179.572 -178.8386 0.6657 0.3498 -179.9604 -179.1764 0.5135 -0.3281 179.7322 -179.8302 0.2301 0.1202 -179.94 -179.568 0.3718 -0.074 -159.7038 -179.1589 21.2114 -165.1068 4.9533 13.7552 -176.1847 156.7634 37.4394 -88.1702 -48.7779 -168.1019</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="171">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">665</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">629</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">629</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1075</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">665</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3422.4957257564</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0513175882</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">C30H25B2N4(2)</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">0.1126986 0.0940863 0.0538113</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 652 652 652 652 652 MxSgAt= 61 MxSgA2= 61.</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">-1425.53878217438</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1425.53878217</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">0.7766</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.409849903424e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.014410988714e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.886276793373e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1571963200 LenY=  1571520310</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7766</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    61.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     62 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <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=11111111111</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="8">18648 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1572864000 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</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="12">IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 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 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">186 vectors produced by pass 0 Test12= 1.23D-13 1.00D-09 XBig12= 6.05D+02 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 1 Test12= 1.23D-13 1.00D-09 XBig12= 7.92D+01 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 2 Test12= 1.23D-13 1.00D-09 XBig12= 2.38D+00 1.96D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 3 Test12= 1.23D-13 1.00D-09 XBig12= 5.50D-02 3.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 4 Test12= 1.23D-13 1.00D-09 XBig12= 9.48D-04 3.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 5 Test12= 1.23D-13 1.00D-09 XBig12= 1.09D-05 1.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 6 Test12= 1.23D-13 1.00D-09 XBig12= 1.07D-07 1.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 7 Test12= 1.23D-13 1.00D-09 XBig12= 1.02D-09 1.59D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 8 Test12= 1.23D-13 1.00D-09 XBig12= 8.52D-12 1.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 1.23D-13 1.00D-09 XBig12= 8.08D-14 1.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 10 Test12= 1.23D-13 1.00D-09 XBig12= 1.22D-15 1.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 11 Test12= 1.23D-13 1.00D-09 XBig12= 4.45D-16 1.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 12 Test12= 1.23D-13 1.00D-09 XBig12= 3.42D-16 1.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 13 Test12= 1.23D-13 1.00D-09 XBig12= 3.13D-16 1.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 14 Test12= 1.23D-13 1.00D-09 XBig12= 3.33D-16 1.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 15 Test12= 1.23D-13 1.00D-09 XBig12= 3.44D-16 1.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 16 Test12= 1.23D-13 1.00D-09 XBig12= 3.24D-16 1.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 17 Test12= 1.23D-13 1.00D-09 XBig12= 2.90D-16 1.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1439 with 186 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 469.21 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">568.494 4.788 599.726 -3.545 41.869 239.414</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">542.647 3.306 476.483 -6.318 76.393 323.093</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">C C C H C C C C H C H C H H H C C C C H C H C H H H N N C C C H C C C C H C H C H H H C C C C H C H C H H H N N B B H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">13 13 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 13 13 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 11 11 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.03672 0.02092 -0.01622 0.00052 -0.01065 0.00778 0.00649 -0.00251 -0.00032 -0.00292 -0.00038 0.00375 0.00018 0.00022 -0.00029 -0.00908 0.00914 0.00716 -0.00183 -0.00024 -0.00239 -0.00031 0.00344 0.00015 0.00016 -0.00027 -0.06008 0.01623 0.04436 0.02776 -0.02262 0.00061 -0.01541 0.01254 0.00830 -0.00363 -0.00047 -0.00416 -0.00047 0.00550 0.00025 0.00033 -0.00041 -0.01275 0.01169 0.00910 -0.00372 -0.00041 -0.00434 -0.00049 0.00581 0.00023 0.00027 -0.00046 -0.06913 0.01921 0.05591 -0.00128 -0.00703 0.00033 0.00241</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">41.27512 23.51606 -18.23341 2.34329 -11.97244 8.74088 7.29903 -2.82015 -1.44169 -3.27907 -1.71054 4.21286 0.78629 0.97888 -1.31137 -10.21243 10.27691 8.04835 -2.05668 -1.06056 -2.68670 -1.38008 3.86310 0.64921 0.73457 -1.22055 -19.41109 5.24523 49.86765 31.21257 -25.43143 2.73808 -17.32270 14.10286 9.33230 -4.08139 -2.09572 -4.67111 -2.11671 6.18153 1.11703 1.49318 -1.83952 -14.33160 13.13880 10.23314 -4.18692 -1.84375 -4.87832 -2.20513 6.52821 1.01298 1.20301 -2.04057 -22.33478 6.20652 80.19886 -1.83042 -31.42525 1.49409 10.75093</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">14.72799 8.39111 -6.50613 0.83614 -4.27206 3.11896 2.60448 -1.00630 -0.51443 -1.17005 -0.61036 1.50325 0.28057 0.34929 -0.46793 -3.64405 3.66706 2.87185 -0.73387 -0.37844 -0.95868 -0.49245 1.37845 0.23165 0.26211 -0.43552 -6.92636 1.87163 17.79402 11.13742 -9.07457 0.97702 -6.18117 5.03225 3.33000 -1.45634 -0.74780 -1.66677 -0.75530 2.20572 0.39858 0.53280 -0.65639 -5.11387 4.68825 3.65144 -1.49400 -0.65790 -1.74071 -0.78685 2.32943 0.36146 0.42926 -0.72813 -7.96960 2.21464 28.61695 -0.65314 -11.21331 0.53313 3.83620</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">13.76790 7.84411 -6.08201 0.78164 -3.99357 2.91564 2.43469 -0.94070 -0.48090 -1.09378 -0.57057 1.40526 0.26228 0.32652 -0.43743 -3.40650 3.42801 2.68464 -0.68603 -0.35377 -0.89619 -0.46034 1.28859 0.21655 0.24502 -0.40713 -6.47484 1.74962 16.63406 10.41139 -8.48301 0.91333 -5.77823 4.70421 3.11292 -1.36140 -0.69906 -1.55812 -0.70606 2.06194 0.37260 0.49807 -0.61360 -4.78051 4.38263 3.41341 -1.39660 -0.61501 -1.62723 -0.73555 2.17758 0.33789 0.40128 -0.68066 -7.45008 2.07027 26.75146 -0.61056 -10.48233 0.49837 3.58612</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">-0.100178 -0.071296 0.018895 0.001361 0.006108 -0.010046 -0.004503 0.005245 -0.000989 0.005149 -0.000216 -0.007539 0.000562 0.000901 0.001542 0.008817 -0.008766 -0.003357 0.005796 -0.000005 0.004994 0.000423 -0.007097 0.000737 0.000830 0.001585 0.077561 -0.047921 -0.129900 -0.092636 0.028716 0.002603 0.011085 -0.015052 -0.009758 0.007604 -0.001055 0.007218 0.000673 -0.010876 0.000863 0.001348 0.002328 0.012705 -0.014126 -0.005735 0.008140 -0.000011 0.007015 0.000136 -0.010798 0.001025 0.000931 0.002271 0.090916 -0.069863 -0.127136 0.002354 0.021035 0.002350 0.002674</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">-0.065285 -0.064785 0.016458 0.000808 -0.003036 0.018140 0.014951 -0.005504 0.000886 -0.005369 0.000827 0.009343 -0.000051 -0.000167 -0.000113 -0.007907 0.015136 0.011533 -0.005967 0.000144 -0.005475 -0.000179 0.010002 -0.000308 -0.000306 -0.000279 0.070961 -0.056133 -0.108369 -0.088686 0.022967 0.000177 0.005672 0.010239 0.014569 0.000720 0.002631 0.000113 0.000281 -0.005290 -0.000151 -0.000410 -0.001322 0.005359 -0.000603 -0.000469 0.001995 0.001876 0.002549 0.001114 -0.007223 -0.000392 -0.000138 -0.001412 0.082341 -0.073517 -0.137414 0.002731 -0.022451 0.000243 -0.001716</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">0.165463 0.136081 -0.035353 -0.002170 -0.003072 -0.008094 -0.010449 0.000259 0.000102 0.000220 -0.000611 -0.001804 -0.000511 -0.000734 -0.001429 -0.000911 -0.006370 -0.008176 0.000171 -0.000139 0.000481 -0.000244 -0.002905 -0.000429 -0.000524 -0.001307 -0.148522 0.104055 0.238269 0.181322 -0.051683 -0.002780 -0.016756 0.004813 -0.004811 -0.008324 -0.001576 -0.007331 -0.000954 0.016166 -0.000713 -0.000938 -0.001007 -0.018064 0.014729 0.006204 -0.010135 -0.001865 -0.009565 -0.001250 0.018021 -0.000632 -0.000794 -0.000859 -0.173257 0.143380 0.264549 -0.005085 0.001416 -0.002593 -0.000958</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">-0.003919 0.000701 -0.000466 0.000505 0.005857 -0.001509 -0.010037 0.003993 0.000212 0.004958 0.002921 -0.005250 0.000625 0.001139 0.001153 -0.004510 -0.001280 0.010072 -0.003250 -0.000213 -0.003855 -0.000586 0.005005 -0.000453 -0.000606 -0.000736 -0.000380 -0.002032 -0.002851 0.004883 0.001080 -0.000580 -0.004896 -0.000314 0.011133 -0.003864 0.000065 -0.004465 -0.003320 0.004209 -0.000507 -0.001087 -0.001322 0.004335 -0.001198 -0.012136 0.003679 -0.000421 0.004431 0.000419 -0.005564 0.000396 0.000960 0.001346 -0.000373 0.000261 0.004484 -0.000943 0.001985 -0.000360 0.000226</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">0.007891 -0.008464 -0.000062 0.000207 -0.003668 0.002645 0.001193 -0.001545 -0.000291 -0.001932 -0.001265 0.004708 0.000013 -0.000007 0.000473 0.002796 -0.001173 -0.002503 0.001405 -0.000109 0.001726 0.000674 -0.003566 0.000066 -0.000051 -0.000220 0.009888 -0.010159 -0.015383 0.020761 0.002277 0.000243 0.006929 -0.003195 -0.006137 0.004673 0.000465 0.004527 0.002535 -0.009354 0.000402 0.000485 0.000170 -0.008366 0.004878 0.013020 -0.005668 -0.000289 -0.006166 -0.000627 0.011988 -0.000481 -0.000184 -0.000182 -0.001102 -0.015219 0.053411 0.000843 -0.001306 0.000413 0.002903</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">-0.097141 -0.042794 0.010619 0.000791 0.011051 -0.007405 -0.005670 0.006756 0.002067 0.006401 -0.000347 -0.013804 0.000301 -0.000013 -0.000483 0.011002 -0.010406 -0.007930 0.006229 0.001842 0.005826 0.000836 -0.012418 0.000148 0.000054 -0.000525 0.033545 -0.008126 0.093690 0.046673 -0.018211 -0.000679 0.013750 -0.022853 -0.017768 0.009366 0.001540 0.008840 -0.000116 -0.018400 0.000116 -0.000162 -0.001079 0.013239 -0.022368 -0.019599 0.009312 0.001186 0.008997 0.000787 -0.018815 0.000031 -0.000037 -0.001150 -0.045388 0.031712 0.031804 -0.000628 0.001890 -0.000303 -0.000373</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">0.6507 0.7195 0.2425 0.7588 -0.604 -0.2439 0.029 -0.3428 0.939</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1016 -0.0996 0.2012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.63 -13.365 26.995</vector3>
                     <vector3 dictRef="g:coupling.g">-4.863 -4.769 9.632</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.546 -4.458 9.004</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.3957 0.8966 0.1986 0.9175 -0.3952 -0.0441 -0.0389 -0.1997 0.9791</matrix>
                     <vector3 dictRef="g:coupling.au">-0.074 -0.0712 0.1451</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.924 -9.553 19.477</vector3>
                     <vector3 dictRef="g:coupling.g">-3.541 -3.409 6.95</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.31 -3.187 6.497</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-5.0E-4 -0.1933 0.9811 0.5722 0.8046 0.1588 0.8201 -0.5615 -0.1102</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0374 0.0182 0.0192</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.025 2.445 2.58</vector3>
                     <vector3 dictRef="g:coupling.g">-1.793 0.873 0.92</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.676 0.816 0.86</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">-0.0216 -0.2383 0.971 -0.5851 0.7905 0.181 0.8107 0.5642 0.1565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.264 0.329 0.935</vector3>
                     <vector3 dictRef="g:coupling.g">-0.451 0.117 0.334</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.422 0.11 0.312</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">-0.2907 0.6891 -0.6638 -0.6565 0.361 0.6623 0.6961 0.6283 0.3475</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 0.0066 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.167 0.884 1.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.773 0.315 0.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.723 0.295 0.428</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">0.7181 -0.1307 -0.6835 0.6923 0.2338 0.6827 -0.0706 0.9634 -0.2584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.0079 0.0202</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.649 -1.067 2.716</vector3>
                     <vector3 dictRef="g:coupling.g">-0.588 -0.381 0.969</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.55 -0.356 0.906</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">0.2375 0.2851 0.9286 0.8953 0.3067 -0.3231 -0.3769 0.9081 -0.1824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0084 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.595 -1.123 2.718</vector3>
                     <vector3 dictRef="g:coupling.g">-0.569 -0.401 0.97</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.532 -0.375 0.907</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">-0.2495 0.8158 -0.5217 -0.3901 0.4084 0.8252 0.8863 0.4094 0.2164</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 0.0043 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.482 0.581 0.901</vector3>
                     <vector3 dictRef="g:coupling.g">-0.529 0.207 0.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.494 0.194 0.3</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">0.416 -0.5784 0.7017 0.9094 0.2698 -0.3166 -0.0062 0.7698 0.6382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -8.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.947 -0.44 1.387</vector3>
                     <vector3 dictRef="g:coupling.g">-0.338 -0.157 0.495</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.316 -0.147 0.463</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">-0.3043 0.8085 -0.5037 -0.3294 0.4068 0.8521 0.8938 0.4252 0.1425</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 0.004 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.506 0.54 0.966</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 0.193 0.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 0.18 0.322</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">0.7591 -0.5604 0.3313 -0.0958 0.4072 0.9083 0.6439 0.7212 -0.2554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -6.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.56 -0.338 1.898</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.121 0.677</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.52 -0.113 0.633</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3777 0.4431 0.813 0.8935 0.4046 0.1946 -0.2428 0.8 -0.5487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0089 0.0204</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.545 -1.193 2.738</vector3>
                     <vector3 dictRef="g:coupling.g">-0.551 -0.426 0.977</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.515 -0.398 0.913</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2734 -0.5848 0.7637 -0.4833 0.6029 0.6347 0.8317 0.5426 0.1178</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -2.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.393 -0.125 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.045 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.042 0.173</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">-0.5357 0.8432 0.0445 0.0285 -0.0346 0.999 0.8439 0.5364 -0.0055</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.476 -0.392 0.867</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.14 0.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.131 0.289</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">-0.2684 0.427 0.8635 -0.3586 0.7877 -0.501 0.8941 0.4441 0.0583</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -3.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.968 -0.176 1.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.346 -0.063 0.408</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.323 -0.059 0.382</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">0.2005 0.7927 -0.5756 0.1359 0.5594 0.8177 0.9702 -0.2422 0.0045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 0.0071 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.286 0.95 1.336</vector3>
                     <vector3 dictRef="g:coupling.g">-0.816 0.339 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.763 0.317 0.446</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">0.5013 0.3358 0.7975 0.8648 -0.1661 -0.4738 -0.0266 0.9272 -0.3737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0079 0.0194</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.542 -1.057 2.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.55 -0.377 0.927</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.514 -0.353 0.867</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2562 0.4171 0.872 0.8713 -0.291 0.3952 0.4186 0.861 -0.2888</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0079 0.0191</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.507 -1.054 2.562</vector3>
                     <vector3 dictRef="g:coupling.g">-0.538 -0.376 0.914</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.503 -0.352 0.854</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.2092 0.8342 -0.5102 0.1876 0.4778 0.8582 0.9597 -0.2752 -0.0565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0106 0.0039 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.421 0.53 0.892</vector3>
                     <vector3 dictRef="g:coupling.g">-0.507 0.189 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.474 0.177 0.297</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">-0.0354 -0.6807 0.7317 0.9919 0.0653 0.1087 -0.1218 0.7297 0.6729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.986 -0.016 1.002</vector3>
                     <vector3 dictRef="g:coupling.g">-0.352 -0.006 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.329 -0.005 0.334</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">0.2662 0.8274 -0.4945 0.2169 0.4484 0.8671 0.9392 -0.3381 -0.0601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 0.0039 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.368 0.527 0.842</vector3>
                     <vector3 dictRef="g:coupling.g">-0.488 0.188 0.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.456 0.176 0.281</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">-0.4268 -0.6204 0.658 -0.1563 0.7672 0.622 0.8907 -0.1627 0.4244</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 6.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.784 0.33 0.454</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 0.118 0.162</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 0.11 0.152</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">0.2085 0.4682 0.8587 0.9509 -0.3024 -0.0659 0.2288 0.8302 -0.5083</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 -0.0084 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.415 -1.133 2.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.505 -0.404 0.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.472 -0.378 0.85</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.2689 0.7084 -0.6525 0.2222 0.6136 0.7577 0.9372 -0.3488 0.0076</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.329 -0.154 0.483</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.055 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.052 0.161</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">0.3359 0.8217 -0.4603 0.2176 0.4078 0.8868 0.9164 -0.3981 -0.0418</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.311 -0.273 0.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.111 -0.097 0.209</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.091 0.195</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">0.162 0.4388 0.8839 0.2822 0.8377 -0.4675 0.9456 -0.3252 -0.0119</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -2.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.858 -0.125 0.982</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 -0.044 0.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 -0.042 0.328</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">-0.0424 -0.1475 0.9882 -0.4004 0.9087 0.1184 0.9154 0.3906 0.0976</matrix>
                     <vector3 dictRef="g:coupling.au">-0.154 0.0755 0.0785</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.938 2.912 3.026</vector3>
                     <vector3 dictRef="g:coupling.g">-2.119 1.039 1.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.981 0.971 1.009</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.2794 0.9579 0.0658 0.958 -0.2827 0.0489 -0.0655 -0.0494 0.9966</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0573 -0.0478 0.1051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.209 -1.845 4.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.788 -0.658 1.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.737 -0.615 1.352</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">-0.4415 0.8654 -0.237 0.8964 0.4371 -0.0737 -0.0397 0.245 0.9687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1326 -0.13 0.2626</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.789 -17.448 35.237</vector3>
                     <vector3 dictRef="g:coupling.g">-6.348 -6.226 12.574</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.934 -5.82 11.754</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4226 0.8985 -0.1191 0.9032 0.4066 -0.1372 0.0749 0.1655 0.9834</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0972 -0.0936 0.1908</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.039 -12.559 25.598</vector3>
                     <vector3 dictRef="g:coupling.g">-4.653 -4.481 9.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.349 -4.189 8.539</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0291 0.2251 0.9739 -0.29 0.9305 -0.2237 0.9566 0.2889 -0.0382</matrix>
                     <vector3 dictRef="g:coupling.au">-0.056 0.027 0.029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.509 3.624 3.885</vector3>
                     <vector3 dictRef="g:coupling.g">-2.68 1.293 1.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.505 1.209 1.296</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">-0.0209 0.2097 0.9775 0.2457 0.9488 -0.1983 0.9691 -0.2361 0.0714</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 2.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.564 0.09 1.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.558 0.032 0.526</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.522 0.03 0.492</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.2247 -0.4258 0.8765 0.5855 0.66 0.4708 0.7789 -0.6189 -0.101</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0252 0.0111 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.383 1.494 1.889</vector3>
                     <vector3 dictRef="g:coupling.g">-1.207 0.533 0.674</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.129 0.498 0.63</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">0.6819 0.4656 0.5641 0.7303 -0.477 -0.489 0.0414 0.7454 -0.6653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0179 -0.0127 0.0306</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.403 -1.705 4.109</vector3>
                     <vector3 dictRef="g:coupling.g">-0.858 -0.608 1.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.802 -0.569 1.37</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">-0.2294 0.5573 0.798 0.9228 -0.1363 0.3605 0.3097 0.819 -0.483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0155 -0.0138 0.0293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.074 -1.852 3.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.74 -0.661 1.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.692 -0.618 1.31</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">-0.2496 -0.5222 0.8155 0.2558 0.7766 0.5757 0.934 -0.3523 0.0602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 0.0064 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.114 0.857 1.256</vector3>
                     <vector3 dictRef="g:coupling.g">-0.754 0.306 0.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.705 0.286 0.419</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">-0.3394 -0.2799 0.898 0.9393 -0.151 0.308 0.0494 0.9481 0.3142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -9.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.191 -0.487 1.678</vector3>
                     <vector3 dictRef="g:coupling.g">-0.425 -0.174 0.599</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.397 -0.163 0.56</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2716 -0.5454 0.7929 0.3099 0.7305 0.6086 0.9111 -0.411 0.0294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 0.0056 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.008 0.749 1.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.716 0.267 0.449</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.67 0.25 0.42</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">0.666 0.5088 -0.5455 0.1391 0.6337 0.761 0.7329 -0.5827 0.3513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -6.0E-4 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.102 -0.313 2.416</vector3>
                     <vector3 dictRef="g:coupling.g">-0.75 -0.112 0.862</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.701 -0.104 0.806</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.327 0.7779 0.5366 0.9124 -0.4078 0.0352 -0.2462 -0.478 0.8431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 -0.0131 0.0293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.175 -1.76 3.936</vector3>
                     <vector3 dictRef="g:coupling.g">-0.776 -0.628 1.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.726 -0.587 1.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3026 -0.3452 0.8884 0.247 0.8719 0.4229 0.9206 -0.3474 0.1786</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.477 -0.127 0.604</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.045 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.042 0.202</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">-0.3258 -0.3252 0.8877 0.3174 0.8468 0.4267 0.8905 -0.4208 0.1727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.564 -0.48 1.044</vector3>
                     <vector3 dictRef="g:coupling.g">-0.201 -0.171 0.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.16 0.348</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">0.1997 0.7934 0.575 -0.2987 -0.5096 0.8069 0.9332 -0.3329 0.1353</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -4.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.3 -0.207 1.507</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.074 0.538</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.069 0.503</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">0.2345 -0.4022 0.885 -0.1292 0.8894 0.4385 0.9635 0.2171 -0.1566</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0263 0.0113 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.529 1.51 2.019</vector3>
                     <vector3 dictRef="g:coupling.g">-1.259 0.539 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.177 0.504 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.5119 0.6691 0.5387 0.8529 0.4708 0.2257 0.1026 -0.575 0.8117</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 -0.0135 0.0312</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.374 -1.811 4.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.847 -0.646 1.493</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.792 -0.604 1.396</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.2357 0.8059 0.5431 0.87 0.074 -0.4874 0.433 -0.5874 0.6837</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0172 -0.0141 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.312 -1.887 4.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.825 -0.673 1.498</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.771 -0.629 1.4</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.259 -0.4654 0.8464 -0.1623 0.8429 0.5131 0.9521 0.2703 -0.1428</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 0.007 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.28 0.933 1.346</vector3>
                     <vector3 dictRef="g:coupling.g">-0.813 0.333 0.48</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.76 0.311 0.449</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.074 -0.2702 0.96 0.9762 0.2165 -0.0143 -0.204 0.9381 0.2798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -1.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.185 -0.054 1.238</vector3>
                     <vector3 dictRef="g:coupling.g">-0.423 -0.019 0.442</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.395 -0.018 0.413</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">0.3024 -0.4591 0.8353 -0.3476 0.7629 0.5451 0.8875 0.4552 -0.0712</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 0.007 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.247 0.934 1.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.802 0.333 0.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.749 0.311 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.3574 -0.2944 0.8863 0.9125 -0.0923 -0.3986 0.1992 0.9512 0.2357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 4.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.941 0.196 0.745</vector3>
                     <vector3 dictRef="g:coupling.g">-0.336 0.07 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.314 0.065 0.249</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">-0.2503 0.8177 0.5184 0.9225 0.364 -0.1288 0.294 -0.4459 0.8454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0174 -0.0147 0.0321</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.341 -1.968 4.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.835 -0.702 1.538</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.781 -0.657 1.437</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3077 -0.3551 0.8827 -0.1133 0.9075 0.4045 0.9447 0.2245 -0.239</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 -0.228 0.662</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.081 0.236</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.076 0.221</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">0.2704 -0.3237 0.9067 -0.4315 0.8011 0.4147 0.8606 0.5034 -0.0769</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.36 0.805</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.128 0.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.12 0.269</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">-0.2083 0.8147 0.5412 0.3081 -0.4705 0.8269 0.9282 0.339 -0.153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -3.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.345 -0.146 1.49</vector3>
                     <vector3 dictRef="g:coupling.g">-0.48 -0.052 0.532</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.449 -0.049 0.497</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">0.0042 0.1698 0.9855 0.2202 0.9611 -0.1666 0.9754 -0.2177 0.0333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1811 0.0901 0.091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.984 3.476 3.508</vector3>
                     <vector3 dictRef="g:coupling.g">-2.492 1.24 1.252</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.33 1.159 1.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2912 0.9441 -0.1547 0.9542 0.2982 0.0237 -0.0685 0.1407 0.9877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0788 -0.0702 0.149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.039 -2.706 5.745</vector3>
                     <vector3 dictRef="g:coupling.g">-1.084 -0.966 2.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.014 -0.903 1.916</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">-0.0494 0.9962 -0.0718 0.99 0.0393 -0.1357 0.1324 0.0778 0.9881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1399 -0.1343 0.2742</vector3>
                     <vector3 dictRef="g:coupling.mhz">-23.958 -22.991 46.948</vector3>
                     <vector3 dictRef="g:coupling.g">-8.549 -8.204 16.752</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.991 -7.669 15.66</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1023 0.0663 0.9925 0.7608 0.648 0.0351 -0.6408 0.7587 -0.1168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 0.0016 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.893 0.272 0.62</vector3>
                     <vector3 dictRef="g:coupling.g">-0.319 0.097 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.298 0.091 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0476 0.9956 -0.0806 0.058 0.0833 0.9948 0.9972 0.0427 -0.0617</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0227 0.0015 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.111 0.799 11.312</vector3>
                     <vector3 dictRef="g:coupling.g">-4.322 0.285 4.036</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.04 0.267 3.773</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0751 0.0944 0.9927 0.1796 0.9805 -0.0796 0.9809 -0.1723 0.0906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 2.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.416 0.108 1.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.505 0.038 0.467</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.472 0.036 0.436</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT32158.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  2 13:06:44 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:betaocc" size="121">-14.52956 -14.52620 -14.50841 -14.49852 -10.34843 -10.34841 -10.34169 -10.34109 -10.32475 -10.32101 -10.32042 -10.31556 -10.31296 -10.31142 -10.31116 -10.31067 -10.31014 -10.30938 -10.30775 -10.30729 -10.30729 -10.30693 -10.30677 -10.30644 -10.30626 -10.30602 -10.30529 -10.30476 -10.30398 -10.30273 -10.30207 -10.30186 -10.30137 -10.30050 -6.86212 -6.83202 -1.17274 -1.15332 -0.97214 -0.96623 -0.96325 -0.95814 -0.93575 -0.92613 -0.91442 -0.89389 -0.84932 -0.84782 -0.84533 -0.84360 -0.84251 -0.84084 -0.83798 -0.83578 -0.73886 -0.73448 -0.72797 -0.72554 -0.72407 -0.70233 -0.69956 -0.69629 -0.69325 -0.67582 -0.66758 -0.66567 -0.65349 -0.64237 -0.61666 -0.61068 -0.60013 -0.59732 -0.58397 -0.56863 -0.56219 -0.56111 -0.55431 -0.55044 -0.54629 -0.54085 -0.53963 -0.53380 -0.53098 -0.52973 -0.51714 -0.51475 -0.51282 -0.51099 -0.50932 -0.50868 -0.50575 -0.50208 -0.49789 -0.48129 -0.47200 -0.46777 -0.46411 -0.45905 -0.45290 -0.44387 -0.44053 -0.43593 -0.43520 -0.43201 -0.43072 -0.42909 -0.42540 -0.42315 -0.39861 -0.38525 -0.37265 -0.36241 -0.35132 -0.33983 -0.33544 -0.33504 -0.33015 -0.32482 -0.31683 -0.31292 -0.30311</array>
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.11344930e-01 2.94424832e-01 6.47995830e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.68493932e+02 4.78834530e+00 5.99725710e+02 -3.54468312e+00 4.18691406e+01 2.39414483e+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">-4.8818 -3.8456 -0.0010 -0.0005 0.0005 3.4677 13.9456 20.8604 30.4411</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="177">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.517</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.047</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.497</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.011</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.468</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.959</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.425</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.890</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.423</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.885</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.418</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.878</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.416</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.876</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.366</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.802</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.354</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.787</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.233</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.639</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.208</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.196</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.600</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.171</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.574</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.059</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.472</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.048</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.463</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.019</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.439</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.517595e+29</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">28.713990</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">66.116405</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.181764e+13</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">12.259507</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">28.228558</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.200000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.301030</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.693147</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.391872e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.593144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.786445</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.363336e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.560309</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.408254</scalar>
                     </list>
                  </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">1.0455 0.7484 1.6470</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0895</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.9006 -189.5800 -209.3993</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2727 -1.7502 10.8414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3927 3.7133 -16.1060 -0.2727 -1.7502 10.8414</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.0050 -58.1147 10.7053 6.2891 19.1795 16.2822 2.8890 27.8798 10.2585 3.5973</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12722.0309 -11328.2346 -926.5374 -21.9871 -10.2465 43.7378 436.7570 -3.4468 42.5735 -3774.8753 -2473.9131 -2105.8651 57.2568 -17.2212 -3.5752</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="121">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1425.5387822</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.77662</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750604</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.186E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.262E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4894405</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.5173124</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ETot">-1425.0214697</scalar>
                  <scalar dataType="xsd:string" dictRef="x:HTot">-1425.0205256</scalar>
                  <scalar dataType="xsd:string" dictRef="x:GTot">-1425.1117678</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4094339,8.6961729,-10.1056067,-2.0161437,8.7804418,3.6912564</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H25B2N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3223753 -0.3388886 0.676031</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
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               <formula convention="iupac:inchi"
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      </module>
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                  <scalar dataType="xsd:string">2-Oct-2024</scalar>
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                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2TZVPP</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                  </atom>
                  <atom elementType="C"
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                  </atom>
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                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-6.068934"
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                  </atom>
                  <atom elementType="N"
                        id="a55"
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                        y3="-1.209721"
                        z3="-0.317381">
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                  </atom>
                  <atom elementType="N"
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                  </atom>
                  <atom elementType="B"
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                        z3="-0.564259">
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                        id="a58"
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                  <atom elementType="H"
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                  </atom>
                  <atom elementType="H"
                        id="a60"
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                  </atom>
                  <atom elementType="H"
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                        z3="-2.197691">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
               </bondArray>
               <formula concise="C30H25B2N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">437.96979999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C30H25B2N4/c1-5-13-23(14-6-1)27-21-28(24-15-7-2-8-16-24)34-32-36-30(26-19-11-4-12-20-26)22-29(35(36)31-33(27)34)25-17-9-3-10-18-25/h1-22,31H,32H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,23,40,51,8,10,19,21,36,38,47,49,6,7,17,18,34,35,45,46,3,31,5,16,33,44,1,2,29,30,57,58,27,28,55,56/E:(1,3)(2,4)(5,6,9,10)(7,8,11,12)(13,14,17,18)(15,16,19,20)(21,22)(23,25)(24,26)(27,29)(28,30)(33,35)(34,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,32.4/rA:61nC3C3C3HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNNC3C3C3HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNNBB4HHH/rB:;s1s2;s3;s1;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s2;s16;s16;s17;s17;s18;s18;s19s21;s19;s21;s23;s1;s2s27;;;s29s30;s31;s29;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s30;s44;s44;s45;s45;s46;s46;s47s49;s47;s49;s51;s29;s30s55;s27s55;s28s56;s57;s58;s58;/rC:1.025,2.5375,-.1441;-1.2084,2.4273,-.1552;-.1288,3.2851,.0694;-.1795,4.3468,.2928;2.4234,2.9803,-.0476;2.8152,3.7804,1.0354;3.3688,2.6689,-1.0354;4.1227,4.2491,1.1341;2.0869,4.0223,1.8128;4.6762,3.135,-.932;3.0722,2.0688,-1.8973;5.0582,3.9243,.1526;4.4141,4.8662,1.9867;5.4009,2.8854,-1.7098;6.0848,4.2884,.2312;-2.6401,2.7701,-.1246;-3.1313,3.5435,.9364;-3.5151,2.3932,-1.153;-4.4708,3.922,.9763;-2.4563,3.8357,1.7442;-4.854,2.7713,-1.1086;-3.1406,1.8094,-1.9949;-5.3366,3.5338,-.0452;-4.8412,4.5184,1.8129;-5.5251,2.4709,-1.916;-6.388,3.8277,-.0142;.6361,1.2613,-.4571;-.7208,1.2095,-.4686;1.2232,-2.4697,-.0728;-1.0142,-2.5273,-.0152;.1286,-3.3156,.1002;.1661,-4.3667,.3719;2.6483,-2.8086,.0526;3.1247,-3.9749,-.5643;3.5368,-2.0441,.824;4.4551,-4.3616,-.4228;2.4427,-4.5736,-1.1724;4.8663,-2.431,.9608;3.18,-1.1458,1.3305;5.3317,-3.5887,.3368;4.8102,-5.2691,-.9158;5.5436,-1.8256,1.567;6.3762,-3.8886,.4448;-2.4119,-2.9443,.165;-2.8389,-4.1724,-.3594;-3.3202,-2.17,.9017;-4.1448,-4.6127,-.1597;-2.1416,-4.7767,-.9441;-4.6254,-2.6107,1.0958;-2.9947,-1.2209,1.3297;-5.0433,-3.8317,.5657;-4.4644,-5.5685,-.5805;-5.3215,-1.9965,1.6712;-6.0689,-4.1743,.7191;.7346,-1.2097,-.3174;-.6274,-1.2542,-.2794;1.4326,.0368,-.5643;-1.3941,-.0992,-.9875;2.6164,.0741,-.6657;-2.5631,-.1186,-.6931;-1.1841,-.1773,-2.1977;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=25_rad.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">12 12 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 14 12 12 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 14 14 11 11 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 2 0 0 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2 2 3 3 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "25_rad.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1671</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1466</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1466</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2261</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1671</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3422.4957257564</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0513175882</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">C30H25B2N4(2)</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">0.1126986 0.0940863 0.0538113</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>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1588 1587 1588 1588 1588 MxSgAt= 61 MxSgA2= 61.</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">-1426.33195734463</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1426.67880902973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.346851685093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03601043341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.357201403687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03632659091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316157500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03641992567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093334760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645133843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031412757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645253149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001193063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645272189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645279151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645282002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645283244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645283567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645283657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645283700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645283719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645283721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1427.03645283722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1427.03645284</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7769</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.419043460036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.015655894419e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.888034623145e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1567243968 LenY=  1564450056</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7769</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="61">C C C H C C C C H C H C H H H C C C C H C H C H H H N N C C C H C C C C H C H C H H H C C C C H C H C H H H N N B B H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="61">13 13 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 13 13 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 14 14 11 11 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">0.01450 0.00604 -0.00954 0.00052 -0.00668 0.00465 0.00332 -0.00110 -0.00032 -0.00143 -0.00036 0.00138 0.00017 0.00022 -0.00028 -0.00573 0.00601 0.00441 -0.00059 -0.00025 -0.00110 -0.00031 0.00129 0.00014 0.00017 -0.00027 -0.03670 0.00782 0.01606 0.00823 -0.01322 0.00059 -0.00967 0.00770 0.00386 -0.00161 -0.00047 -0.00212 -0.00044 0.00210 0.00024 0.00033 -0.00040 -0.00781 0.00714 0.00482 -0.00162 -0.00043 -0.00214 -0.00050 0.00222 0.00022 0.00027 -0.00046 -0.04247 0.00826 0.01632 -0.00018 -0.00776 0.00031 0.00220</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">16.29528 6.78653 -10.72009 2.33548 -7.51095 5.22215 3.73542 -1.24051 -1.41176 -1.60405 -1.62847 1.55264 0.76061 0.97658 -1.26685 -6.43728 6.76085 4.95313 -0.66751 -1.11292 -1.23208 -1.37401 1.45160 0.63235 0.74049 -1.21603 -11.85779 2.52755 18.05984 9.25567 -14.85887 2.65279 -10.87245 8.65218 4.34029 -1.80754 -2.08066 -2.37923 -1.95346 2.35694 1.08438 1.47925 -1.77369 -8.78229 8.03217 5.41649 -1.82129 -1.90264 -2.40955 -2.22294 2.49076 0.98144 1.22038 -2.04104 -13.72209 2.66777 23.41463 -0.26525 -34.69383 1.40426 9.85560</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">5.81456 2.42160 -3.82520 0.83336 -2.68009 1.86339 1.33289 -0.44265 -0.50375 -0.57237 -0.58108 0.55402 0.27140 0.34847 -0.45204 -2.29698 2.41244 1.76740 -0.23818 -0.39712 -0.43964 -0.49028 0.51797 0.22564 0.26423 -0.43391 -4.23115 0.90189 6.44420 3.30265 -5.30201 0.94658 -3.87956 3.08731 1.54872 -0.64498 -0.74243 -0.84897 -0.69704 0.84101 0.38693 0.52783 -0.63290 -3.13374 2.86608 1.93274 -0.64988 -0.67891 -0.85979 -0.79320 0.88876 0.35020 0.43546 -0.72829 -4.89638 0.95193 8.35492 -0.09465 -12.37962 0.50107 3.51672</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="61">5.43552 2.26374 -3.57584 0.77903 -2.50538 1.74192 1.24600 -0.41379 -0.47091 -0.53505 -0.54320 0.51790 0.25371 0.32575 -0.42258 -2.14725 2.25518 1.65219 -0.22266 -0.37123 -0.41098 -0.45832 0.48420 0.21093 0.24700 -0.40562 -3.95533 0.84310 6.02411 3.08736 -4.95638 0.88487 -3.62666 2.88606 1.44777 -0.60293 -0.69403 -0.79363 -0.65160 0.78619 0.36171 0.49343 -0.59164 -2.92946 2.67924 1.80675 -0.60752 -0.63465 -0.80374 -0.74149 0.83083 0.32737 0.40707 -0.68082 -4.57720 0.88987 7.81028 -0.08848 -11.57261 0.46841 3.28748</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="61">-0.103165 -0.073575 0.019349 0.001365 0.006147 -0.010198 -0.004738 0.005215 -0.000984 0.005077 -0.000227 -0.007742 0.000541 0.000906 0.001467 0.009067 -0.009227 -0.003488 0.006020 0.000042 0.005057 0.000388 -0.007493 0.000740 0.000838 0.001550 0.082283 -0.046938 -0.134323 -0.095708 0.029535 0.002643 0.011192 -0.015408 -0.010129 0.007561 -0.001046 0.007071 0.000732 -0.011208 0.000830 0.001367 0.002223 0.013256 -0.014868 -0.006165 0.008478 0.000073 0.007150 0.000099 -0.011414 0.001036 0.000950 0.002225 0.096848 -0.069667 -0.132204 0.002476 0.019839 0.002313 0.002734</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="61">-0.067068 -0.066865 0.016713 0.000813 -0.002772 0.018536 0.015514 -0.005491 0.000914 -0.005321 0.000836 0.009503 -0.000051 -0.000188 -0.000054 -0.008003 0.015768 0.012059 -0.006177 0.000124 -0.005576 -0.000144 0.010593 -0.000327 -0.000329 -0.000218 0.075287 -0.056341 -0.111980 -0.091684 0.023484 0.000188 0.006128 0.010826 0.015736 0.000729 0.002579 0.000048 0.000191 -0.005422 -0.000121 -0.000418 -0.001304 0.005639 -0.000964 -0.000117 0.002012 0.001832 0.002619 0.001127 -0.007491 -0.000374 -0.000130 -0.001437 0.087943 -0.074242 -0.140704 0.002481 -0.023310 0.000250 -0.001769</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="61">0.170234 0.140439 -0.036063 -0.002178 -0.003376 -0.008338 -0.010777 0.000275 0.000070 0.000245 -0.000609 -0.001762 -0.000490 -0.000718 -0.001413 -0.001065 -0.006542 -0.008570 0.000157 -0.000165 0.000519 -0.000244 -0.003100 -0.000413 -0.000509 -0.001331 -0.157571 0.103279 0.246303 0.187392 -0.053018 -0.002831 -0.017319 0.004582 -0.005607 -0.008290 -0.001533 -0.007120 -0.000923 0.016630 -0.000709 -0.000949 -0.000919 -0.018895 0.015832 0.006282 -0.010490 -0.001904 -0.009769 -0.001226 0.018906 -0.000662 -0.000821 -0.000788 -0.184790 0.143910 0.272908 -0.004957 0.003471 -0.002563 -0.000965</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="61">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="61">-0.003833 0.000889 -0.000548 0.000566 0.005671 -0.001523 -0.010332 0.003942 0.000231 0.004947 0.002934 -0.005406 0.000636 0.001131 0.001111 -0.004480 -0.001254 0.010679 -0.003273 -0.000177 -0.003969 -0.000545 0.005358 -0.000468 -0.000598 -0.000706 -0.000894 -0.001764 -0.003257 0.004938 0.001217 -0.000662 -0.004771 -0.000311 0.011527 -0.003883 0.000030 -0.004412 -0.003354 0.004361 -0.000525 -0.001052 -0.001278 0.004224 -0.001349 -0.013015 0.003747 -0.000438 0.004520 0.000407 -0.006022 0.000418 0.000949 0.001315 0.000068 -0.000077 0.004512 -0.000958 0.001956 -0.000346 0.000252</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="61">0.008309 -0.008988 0.000085 0.000301 -0.003768 0.002643 0.001014 -0.001487 -0.000247 -0.001943 -0.001227 0.004802 0.000013 -0.000026 0.000476 0.002976 -0.001122 -0.002658 0.001387 -0.000159 0.001828 0.000631 -0.003734 0.000066 -0.000040 -0.000230 0.010270 -0.010849 -0.015994 0.021614 0.002454 0.000282 0.007060 -0.003176 -0.006077 0.004634 0.000419 0.004475 0.002517 -0.009635 0.000409 0.000507 0.000149 -0.008596 0.005043 0.013776 -0.005715 -0.000210 -0.006403 -0.000520 0.012730 -0.000498 -0.000198 -0.000132 -0.001402 -0.015954 0.055567 0.000764 -0.001377 0.000385 0.003009</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="61">-0.100565 -0.044236 0.010715 0.000824 0.011284 -0.007287 -0.005207 0.006726 0.002005 0.006325 -0.000399 -0.014070 0.000329 0.000000 -0.000527 0.011436 -0.011037 -0.008186 0.006396 0.001835 0.005937 0.000835 -0.012952 0.000173 0.000078 -0.000577 0.036112 -0.007500 0.097503 0.048325 -0.018649 -0.000717 0.013784 -0.023346 -0.017591 0.009316 0.001451 0.008697 -0.000174 -0.018758 0.000156 -0.000131 -0.001148 0.013700 -0.023368 -0.020755 0.009637 0.001162 0.009261 0.000776 -0.019830 0.000073 0.000010 -0.001253 -0.048674 0.032444 0.031959 -0.000459 0.002111 -0.000288 -0.000363</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">0.5775 0.7721 0.2652 0.8158 -0.5342 -0.2215 0.0294 -0.3443 0.9384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1045 -0.1029 0.2074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.02 -13.81 27.829</vector3>
                     <vector3 dictRef="g:coupling.g">-5.003 -4.928 9.93</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.676 -4.606 9.283</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">0.3683 0.9078 0.2006 0.9288 -0.3686 -0.0372 -0.0402 -0.2 0.979</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0763 -0.0736 0.1498</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.236 -9.872 20.108</vector3>
                     <vector3 dictRef="g:coupling.g">-3.652 -3.523 7.175</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.414 -3.293 6.707</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0033 -0.1917 0.9814 0.5185 0.8389 0.1656 0.8551 -0.5094 -0.0966</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0382 0.0185 0.0197</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.12 2.481 2.639</vector3>
                     <vector3 dictRef="g:coupling.g">-1.827 0.885 0.942</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.708 0.828 0.88</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">-0.0411 -0.2418 0.9695 -0.6046 0.7785 0.1686 0.7955 0.5792 0.1782</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.278 0.294 0.984</vector3>
                     <vector3 dictRef="g:coupling.g">-0.456 0.105 0.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.426 0.098 0.328</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">-0.2848 0.6805 -0.6751 0.6871 -0.3462 -0.6388 0.6684 0.6458 0.369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0163 0.0068 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.193 0.912 1.281</vector3>
                     <vector3 dictRef="g:coupling.g">-0.782 0.325 0.457</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.731 0.304 0.427</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">0.7183 -0.1256 -0.6843 0.6923 0.2271 0.6849 -0.0694 0.9657 -0.2501</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0124 -0.0081 0.0205</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.671 -1.085 2.755</vector3>
                     <vector3 dictRef="g:coupling.g">-0.596 -0.387 0.983</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.557 -0.362 0.919</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">0.256 0.2715 0.9278 0.8903 0.3078 -0.3357 -0.3767 0.9119 -0.1629</matrix>
                     <vector3 dictRef="g:coupling.au">-0.012 -0.0087 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.613 -1.166 2.779</vector3>
                     <vector3 dictRef="g:coupling.g">-0.576 -0.416 0.992</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.538 -0.389 0.927</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">-0.2468 0.817 -0.5212 -0.4014 0.4033 0.8223 0.882 0.4122 0.2284</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 0.0043 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.472 0.577 0.895</vector3>
                     <vector3 dictRef="g:coupling.g">-0.525 0.206 0.319</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.491 0.192 0.299</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">0.4197 -0.5737 0.7034 0.9076 0.2596 -0.3299 0.0066 0.7769 0.6296</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -8.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.914 -0.442 1.356</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.158 0.484</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.305 -0.147 0.452</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">-0.307 0.8085 -0.5021 -0.3258 0.4064 0.8536 0.8942 0.4257 0.1387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0111 0.004 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.493 0.536 0.957</vector3>
                     <vector3 dictRef="g:coupling.g">-0.533 0.191 0.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.498 0.179 0.319</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">0.7636 -0.5662 0.3103 -0.079 0.395 0.9153 0.6408 0.7234 -0.2568</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -7.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.548 -0.36 1.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.552 -0.128 0.681</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.516 -0.12 0.637</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.384 0.4408 0.8113 0.8906 0.4087 0.1995 -0.2436 0.7991 -0.5496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.0091 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.567 -1.227 2.795</vector3>
                     <vector3 dictRef="g:coupling.g">-0.559 -0.438 0.997</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.523 -0.409 0.932</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2905 -0.6077 0.7391 -0.4896 0.5693 0.6605 0.8222 0.5537 0.1321</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -2.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.403 -0.115 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.041 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.134 -0.038 0.173</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">-0.5303 0.8443 -0.0764 -0.0326 0.0697 0.997 0.8472 0.5312 -0.0094</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.479 -0.383 0.862</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.137 0.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.128 0.287</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">-0.2692 0.4266 0.8635 -0.3692 0.7824 -0.5016 0.8895 0.4538 0.0531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -2.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.972 -0.129 1.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.347 -0.046 0.393</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.043 0.367</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">0.1977 0.7887 -0.5822 0.096 0.5755 0.8122 0.9756 -0.2164 0.0381</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0176 0.0074 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.357 0.992 1.366</vector3>
                     <vector3 dictRef="g:coupling.g">-0.841 0.354 0.487</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.786 0.331 0.456</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">0.4907 0.3416 0.8016 0.871 -0.166 -0.4624 -0.0249 0.9251 -0.379</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0084 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.601 -1.126 2.727</vector3>
                     <vector3 dictRef="g:coupling.g">-0.571 -0.402 0.973</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.534 -0.376 0.91</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2609 0.4172 0.8705 0.8678 -0.2936 0.4008 0.4229 0.86 -0.2855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.0083 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.57 -1.118 2.687</vector3>
                     <vector3 dictRef="g:coupling.g">-0.56 -0.399 0.959</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 -0.373 0.896</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.2037 0.8357 -0.51 0.1874 0.478 0.8581 0.9609 -0.2704 -0.0592</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0109 0.004 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.46 0.54 0.92</vector3>
                     <vector3 dictRef="g:coupling.g">-0.521 0.193 0.328</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.487 0.18 0.307</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">-0.0017 -0.6789 0.7343 0.9915 0.0945 0.0896 -0.1303 0.7282 0.6729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 0.0 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.993 0.006 0.987</vector3>
                     <vector3 dictRef="g:coupling.g">-0.354 0.002 0.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.331 0.002 0.329</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">0.2703 0.8265 -0.4937 0.2034 0.4522 0.8684 0.941 -0.3351 -0.0459</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 0.004 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.398 0.542 0.856</vector3>
                     <vector3 dictRef="g:coupling.g">-0.499 0.193 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 0.181 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">-0.4194 -0.617 0.6659 -0.2043 0.7789 0.593 0.8845 -0.1126 0.4527</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 6.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.755 0.339 0.416</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 0.121 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 0.113 0.139</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">0.2059 0.4654 0.8608 0.9509 -0.3029 -0.0637 0.2311 0.8317 -0.5049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0089 0.0199</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.475 -1.201 2.676</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.429 0.955</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 -0.401 0.893</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.2773 0.7358 -0.6178 0.217 0.5784 0.7864 0.9359 -0.3521 7.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.346 -0.143 0.489</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.051 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.048 0.163</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">0.3207 0.8108 -0.4896 0.2246 0.4371 0.8709 0.9202 -0.3893 -0.042</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.256 0.583</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.091 0.208</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.085 0.195</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">0.1593 0.4342 0.8866 0.2871 0.8389 -0.4625 0.9446 -0.3282 -0.009</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -1.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.883 -0.076 0.959</vector3>
                     <vector3 dictRef="g:coupling.g">-0.315 -0.027 0.342</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.025 0.32</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">-0.0418 -0.1496 0.9879 -0.2904 0.9479 0.1312 0.956 0.2814 0.0831</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1635 0.0806 0.0829</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.305 3.107 3.198</vector3>
                     <vector3 dictRef="g:coupling.g">-2.25 1.109 1.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.103 1.036 1.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">0.2307 0.9711 0.061 0.9704 -0.2342 0.0583 -0.0709 -0.0457 0.9964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0572 -0.0472 0.1044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.207 -1.819 4.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.788 -0.649 1.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.736 -0.607 1.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">-0.3492 0.9045 -0.2446 0.9362 0.348 -0.0498 -0.0401 0.2464 0.9683</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1371 -0.1347 0.2718</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.396 -18.073 36.469</vector3>
                     <vector3 dictRef="g:coupling.g">-6.564 -6.449 13.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.136 -6.029 12.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.393 0.9112 -0.1235 0.9164 0.3772 -0.1338 0.0754 0.1658 0.9833</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1004 -0.0968 0.1972</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.468 -12.994 26.462</vector3>
                     <vector3 dictRef="g:coupling.g">-4.806 -4.637 9.442</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.492 -4.334 8.827</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0306 0.225 0.9739 -0.2982 0.9279 -0.2238 0.954 0.2973 -0.0387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0574 0.0276 0.0298</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.703 3.702 4.001</vector3>
                     <vector3 dictRef="g:coupling.g">-2.749 1.321 1.428</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.569 1.235 1.335</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">-0.0236 0.2151 0.9763 0.2724 0.941 -0.2007 0.9619 -0.2612 0.0808</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 1.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.598 0.08 1.519</vector3>
                     <vector3 dictRef="g:coupling.g">-0.57 0.028 0.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.533 0.027 0.507</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.223 -0.4163 0.8815 0.606 0.6491 0.4599 0.7636 -0.6367 -0.1075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0256 0.0114 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.437 1.535 1.902</vector3>
                     <vector3 dictRef="g:coupling.g">-1.227 0.548 0.679</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.147 0.512 0.635</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">0.6811 0.4627 0.5675 0.7311 -0.4719 -0.4927 0.0398 0.7505 -0.6597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0183 -0.0131 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.451 -1.753 4.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.875 -0.626 1.5</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.818 -0.585 1.402</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">-0.2543 0.5428 0.8004 0.9162 -0.1297 0.3791 0.3096 0.8298 -0.4643</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0156 -0.0143 0.0299</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.094 -1.916 4.01</vector3>
                     <vector3 dictRef="g:coupling.g">-0.747 -0.684 1.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.699 -0.639 1.337</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">-0.2499 -0.5222 0.8154 0.2676 0.7721 0.5764 0.9306 -0.3622 0.0532</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0157 0.0063 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.104 0.851 1.253</vector3>
                     <vector3 dictRef="g:coupling.g">-0.751 0.304 0.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.702 0.284 0.418</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">-0.3391 -0.2748 0.8997 0.94 -0.1379 0.3121 0.0384 0.9516 0.305</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.139 -0.486 1.625</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 -0.174 0.58</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.38 -0.162 0.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2736 -0.548 0.7905 0.3054 0.7298 0.6117 0.9121 -0.4088 0.0323</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 0.0055 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.972 0.737 1.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.704 0.263 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.658 0.246 0.412</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">0.6664 0.5228 -0.5316 0.121 0.6277 0.769 0.7357 -0.5768 0.355</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -7.0E-4 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.085 -0.357 2.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.744 -0.127 0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.695 -0.119 0.814</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">0.3372 0.7739 0.536 0.9083 -0.4171 0.0307 -0.2474 -0.4765 0.8436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0165 -0.0135 0.0301</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.216 -1.816 4.033</vector3>
                     <vector3 dictRef="g:coupling.g">-0.791 -0.648 1.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.739 -0.606 1.345</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3156 -0.3754 0.8715 0.2534 0.8517 0.4586 0.9145 -0.3655 0.1737</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.493 -0.103 0.596</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.037 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.034 0.199</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">-0.3303 -0.3471 0.8777 0.2976 0.8442 0.4458 0.8958 -0.4084 0.1755</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.58 -0.458 1.038</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.163 0.37</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.153 0.346</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">0.1986 0.794 0.5745 -0.3092 -0.5055 0.8055 0.93 -0.3376 0.1451</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -3.0E-4 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.309 -0.137 1.446</vector3>
                     <vector3 dictRef="g:coupling.g">-0.467 -0.049 0.516</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.437 -0.046 0.482</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">0.2298 -0.3989 0.8877 -0.0867 0.9001 0.427 0.9694 0.1751 -0.1723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0273 0.0117 0.0155</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.66 1.574 2.086</vector3>
                     <vector3 dictRef="g:coupling.g">-1.306 0.562 0.744</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.221 0.525 0.696</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.5012 0.6789 0.5366 0.8592 0.4639 0.2157 0.1025 -0.5692 0.8158</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0184 -0.0143 0.0328</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.474 -1.923 4.397</vector3>
                     <vector3 dictRef="g:coupling.g">-0.883 -0.686 1.569</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.825 -0.641 1.467</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.25 0.803 0.5411 0.8658 0.0649 -0.4962 0.4336 -0.5925 0.6789</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0182 -0.015 0.0332</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.436 -2.018 4.454</vector3>
                     <vector3 dictRef="g:coupling.g">-0.869 -0.72 1.589</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.813 -0.673 1.486</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</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">0.2536 -0.4669 0.8472 -0.1657 0.8419 0.5136 0.953 0.2706 -0.1362</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 0.0072 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.35 0.96 1.39</vector3>
                     <vector3 dictRef="g:coupling.g">-0.838 0.343 0.496</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.784 0.32 0.464</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.0361 -0.2708 0.962 0.9763 0.2149 0.0239 -0.2132 0.9384 0.2721</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.195 -0.015 1.21</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.005 0.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.005 0.404</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">0.3046 -0.4593 0.8344 -0.3365 0.7677 0.5454 0.891 0.4469 -0.0793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0172 0.0072 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.309 0.968 1.34</vector3>
                     <vector3 dictRef="g:coupling.g">-0.824 0.346 0.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.77 0.323 0.447</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.3306 -0.2962 0.8961 0.9224 -0.0997 -0.3732 0.1998 0.9499 0.2402</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 3.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.893 0.142 0.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.319 0.051 0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.298 0.047 0.251</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">-0.2474 0.8173 0.5204 0.9224 0.3631 -0.1316 0.2965 -0.4474 0.8437</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0183 -0.0156 0.0339</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.455 -2.094 4.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.876 -0.747 1.623</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.819 -0.698 1.517</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3114 -0.3877 0.8676 -0.1089 0.8924 0.4379 0.944 0.2308 -0.2356</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.466 -0.208 0.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.074 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.069 0.225</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">0.2858 -0.3692 0.8843 -0.4145 0.7844 0.4614 0.864 0.4985 -0.0711</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.474 -0.334 0.808</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.119 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.111 0.27</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">-0.2063 0.813 0.5445 0.3118 -0.4728 0.8242 0.9275 0.3397 -0.1559</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -1.0E-4 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.392 -0.064 1.456</vector3>
                     <vector3 dictRef="g:coupling.g">-0.497 -0.023 0.52</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.464 -0.021 0.486</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">0.0047 0.1706 0.9853 -0.4352 0.8875 -0.1516 0.9003 0.4281 -0.0784</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1932 0.0962 0.097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.452 3.711 3.741</vector3>
                     <vector3 dictRef="g:coupling.g">-2.659 1.324 1.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.486 1.238 1.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</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">-0.2456 0.9567 -0.1564 0.9667 0.2537 0.0336 -0.0718 0.143 0.9871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0795 -0.0702 0.1498</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.067 -2.709 5.776</vector3>
                     <vector3 dictRef="g:coupling.g">-1.094 -0.967 2.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.023 -0.904 1.927</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">-0.0685 0.9954 -0.0673 0.9887 0.0587 -0.1377 0.1331 0.076 0.9882</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1432 -0.1397 0.2829</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.514 -23.915 48.428</vector3>
                     <vector3 dictRef="g:coupling.g">-8.747 -8.533 17.28</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.177 -7.977 16.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0947 0.0485 0.9943 0.6975 0.7159 0.0315 0.7103 -0.6965 0.1016</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 0.0015 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.865 0.262 0.603</vector3>
                     <vector3 dictRef="g:coupling.g">-0.309 0.093 0.215</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.289 0.087 0.201</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0474 0.9957 -0.0801 0.074 0.0835 0.9938 0.9961 0.0412 -0.0776</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0236 0.0035 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.577 1.892 10.685</vector3>
                     <vector3 dictRef="g:coupling.g">-4.488 0.675 3.813</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.195 0.631 3.564</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0712 0.0913 0.9933 0.1757 0.9814 -0.0776 0.9819 -0.169 0.0859</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 2.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.396 0.112 1.284</vector3>
                     <vector3 dictRef="g:coupling.g">-0.498 0.04 0.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 0.038 0.428</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28975.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Oct  2 13:48:26 2024</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">2-A.</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0294</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-181.6453 -190.5660 -209.8929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2730 -1.6306 11.3498</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.3895 3.4687 -15.8582 -0.2730 -1.6306 11.3498</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.4486 -60.1772 10.7859 6.6426 19.7096 16.0732 2.9212 28.9474 9.8828 3.3512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12763.5344 -11392.8960 -946.2281 -21.9107 -9.7319 43.9092 456.7171 -3.1021 46.2957 -3797.1619 -2490.8084 -2117.3263 63.5079 -18.0379 -3.9227</array>
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               <property dictRef="cc:virtualorbs">
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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
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