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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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        convention="convention:compchem"
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                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-DOBBY</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">STEFANO</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
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               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-May-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>
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                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
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               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">71</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31+G(d,p)</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">uwb97xD/6-31+G(d,p)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(CalcFC,MaxStep=5)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(CPCM,solvent=chloroform)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=(mix,always)</scalar>
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                  <array dataType="xsd:string" dictRef="g:command" size="3">/opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-1748960.inp" -scrdir="/tmp/"</array>
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=16</array>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=2,72=7,74=-58,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/13=-1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=7/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=5,10=4,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=7,74=-58,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/13=-1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=7/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=5,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="71">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="71">12 12 12 12 12 12 12 12 1 1 1 1 14 1 12 16 12 1 1 12 1 1 12 1 12 1 1 12 1 14 1 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 14 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="71">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="71">0 0 0 0 0 0 0 0 1 1 1 1 2 1 0 0 0 1 1 0 1 1 0 1 0 1 1 0 1 2 1 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 2 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="71">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /opt/share/sw/Gaussian16/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="76">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 13 15 15 17 17 17 20 20 20 23 23 25 25 28 28 30 30 32 32 32 33 33 34 34 35 35 36 36 37 43 43 43 45 45 47 47 48 48 49 49 50 50 52 52 54 58 58 58 58 59 59 59 59 60 60 60 63 63 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 6 13 3 8 4 9 5 10 6 11 12 8 13 14 23 28 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 45 33 37 38 34 43 35 39 36 40 37 41 42 44 45 70 46 47 48 49 50 51 52 53 54 55 54 56 57 60 61 62 70 63 64 65 70 63 66 67 68 69 71</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="76">1.4284 1.4001 1.3758 1.4133 1.4197 1.3763 1.084 1.415 1.0843 1.3816 1.0846 1.0804 1.4934 1.4537 1.0953 1.5995 1.3831 1.3992 1.2136 1.5074 1.0962 1.0897 1.5446 1.0924 1.0916 1.5538 1.0955 1.4745 1.0848 1.0837 1.0883 1.332 1.0103 1.4609 1.3988 1.3938 1.0866 1.401 1.516 1.3913 1.0852 1.3938 1.0844 1.3919 1.0847 1.0846 1.0949 1.5654 1.5056 1.0956 1.526 1.3987 1.3976 1.3941 1.0872 1.3915 1.0885 1.3923 1.0847 1.3942 1.0848 1.0848 1.5178 1.0908 1.0877 1.5254 1.5236 1.0896 1.0888 1.5315 1.5265 1.0943 1.0906 1.0905 1.0931 1.0248</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="138">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 2 2 7 1 1 7 13 13 16 15 15 15 18 18 19 17 17 17 21 21 22 7 7 7 20 20 24 23 23 26 8 8 29 28 28 31 33 33 37 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 33 33 33 44 44 45 30 30 30 43 43 46 45 45 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 60 60 60 61 61 62 63 63 63 64 64 65 58 58 58 63 63 66 59 59 59 60 60 68 43 43 43 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 13 13 13 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 43 43 43 43 43 43 45 45 45 45 45 45 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63 63 63 63 63 70 70 70 70 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">6 13 13 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 23 14 23 23 7 28 28 7 15 15 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 20 24 25 24 25 25 26 27 27 29 30 30 31 45 45 37 38 38 34 43 43 35 39 39 36 40 40 37 41 41 36 42 42 44 45 70 45 70 70 43 46 47 46 47 47 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 61 62 70 62 70 70 64 65 70 65 70 70 63 66 67 66 67 67 60 68 69 68 69 69 58 59 71 59 71 71</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="138">121.8358 109.2818 128.8823 119.1422 107.5513 133.2989 118.8521 122.446 118.6851 120.8769 119.8813 119.2408 122.1079 118.9303 118.961 117.1703 120.8511 121.9785 103.3091 112.1556 115.34 110.7953 108.1495 107.0212 108.2499 130.8508 120.8159 110.4625 127.4493 119.9532 121.8419 112.2871 125.871 107.6586 107.9853 112.4444 107.2229 110.2724 111.0503 108.8026 108.2538 114.6738 106.679 108.472 109.6638 107.299 104.8332 112.2538 110.0609 113.3505 108.7003 121.3881 119.6233 118.8598 118.5327 126.1034 115.3526 118.9961 123.42 116.2989 120.5599 119.9407 119.4989 119.077 117.918 122.966 120.2429 121.1093 118.6477 120.2977 119.5488 120.1533 119.8506 120.0065 120.1408 119.9594 119.6359 120.4033 108.0191 114.1285 111.5537 107.1666 105.8685 109.6621 106.5552 107.1612 112.383 107.7619 114.7362 107.9118 119.2891 121.7246 118.9774 120.5286 120.4293 119.0048 120.5025 120.1833 119.312 120.0339 119.6435 120.311 120.1721 119.6018 120.2258 119.7476 120.1265 120.1167 111.5645 115.4432 104.3215 109.1586 106.8873 109.0138 111.4019 114.1699 105.342 109.2641 106.8471 109.4928 102.392 110.8616 110.8343 111.226 113.2468 108.2376 102.9741 110.7383 110.789 113.5598 110.4608 108.2802 113.3717 114.8912 106.8654 106.413 107.9035 107.0465</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="224">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="224">6 6 13 13 2 2 13 13 2 2 6 6 1 1 8 8 1 1 3 3 2 2 9 9 3 3 10 10 4 4 11 11 13 13 14 14 23 23 8 8 14 14 23 23 8 8 8 13 13 13 14 14 14 2 2 7 7 1 1 7 7 13 13 13 16 16 16 15 15 15 18 18 18 19 19 19 17 17 17 21 21 21 22 22 22 7 7 20 20 24 24 8 8 29 29 28 28 28 31 31 31 37 37 38 38 33 33 38 38 32 32 43 43 32 32 32 34 34 34 33 33 39 39 34 34 40 40 35 35 41 41 33 33 33 44 44 44 70 70 70 33 33 33 44 44 44 45 45 45 30 30 43 43 46 46 45 45 49 49 45 45 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 61 61 61 62 62 62 70 70 70 60 60 60 61 61 61 62 62 62 64 64 64 65 65 65 70 70 70 63 63 63 64 64 64 65 65 65 58 58 58 66 66 66 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="224">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 45 45 45 45 45 45 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="224">2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 28 28 28 28 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 30 30 30 30 45 45 45 45 45 45 33 33 33 33 37 37 37 37 34 34 34 34 43 43 43 43 43 43 35 35 35 35 36 36 36 36 37 37 37 37 45 45 45 45 45 45 45 45 45 70 70 70 70 70 70 70 70 70 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 60 60 60 60 60 60 60 60 60 70 70 70 70 70 70 70 70 70 63 63 63 63 63 63 63 63 63 70 70 70 70 70 70 70 70 70 63 63 63 63 63 63 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="224">3 8 3 8 5 12 5 12 7 15 7 15 4 9 4 9 7 28 7 28 5 10 5 10 6 11 6 11 1 12 1 12 2 28 2 28 2 28 1 15 1 15 1 15 20 24 25 20 24 25 20 24 25 29 30 29 30 16 17 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 24 25 7 24 25 7 24 25 26 27 26 27 26 27 31 45 31 45 43 46 47 43 46 47 34 43 34 43 36 42 36 42 35 39 35 39 44 45 70 44 45 70 36 40 36 40 37 41 37 41 32 42 32 42 30 46 47 30 46 47 30 46 47 58 59 71 58 59 71 58 59 71 48 49 48 49 48 49 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 63 66 67 63 66 67 63 66 67 43 59 71 43 59 71 43 59 71 60 68 69 60 68 69 60 68 69 43 58 71 43 58 71 43 58 71 59 68 69 59 68 69 59 68 69</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="224">-1.3477 179.528 178.7488 -0.3755 0.4927 -179.382 -179.6243 0.5011 -6.5538 -169.7044 173.5515 10.4009 1.1923 -177.2972 -179.955 1.5555 6.8856 -176.4938 -172.0634 4.5571 -0.2476 -179.8956 178.2994 -1.3486 -0.6314 179.7084 179.0189 -0.6413 0.496 -179.6309 -179.8439 0.0292 -10.3312 172.6449 -129.6874 53.2888 107.4562 -69.5677 10.2995 174.8976 130.5893 -64.8126 -112.4095 52.1886 -173.3155 69.6752 -48.147 -58.2737 -175.283 66.8948 61.1384 -55.8709 -173.6931 -173.8383 4.8787 2.4242 -178.8589 -14.875 165.1477 -176.6089 3.4138 71.0083 -173.5216 -50.6545 -108.9679 6.5022 129.3693 -82.581 161.8528 39.0702 157.2565 41.6903 -81.0923 38.5469 -77.0193 160.1981 14.1514 127.6787 -110.3546 135.9829 -110.4898 11.4769 -107.8679 5.6594 127.6261 -97.5053 78.3228 24.2709 -159.9009 146.9934 -37.1784 2.1599 -164.3999 -179.0875 14.3527 -167.2319 -52.0886 66.2893 25.875 141.0183 -100.6038 1.1791 -176.6182 -178.5354 3.6673 -0.7409 179.6932 178.9748 -0.5911 -0.5929 179.2818 177.0872 -3.0382 -14.4665 104.5977 -130.4197 167.8281 -73.1077 51.8749 -0.4306 179.7075 179.6917 -0.1702 0.8788 -179.6446 -179.2602 0.2164 -0.2944 179.2681 -179.7703 -0.2078 -50.2034 -164.9403 74.8508 69.3423 -45.3946 -165.6034 -176.184 69.0791 -51.1298 43.207 165.8807 -75.541 -74.0543 48.6194 167.1977 170.6423 -66.684 51.8943 -146.158 32.7463 91.9027 -89.193 -28.2232 150.6811 -178.8226 3.4213 2.2427 -175.5133 179.3666 -1.1763 -1.7258 177.7313 -1.1236 -179.8921 176.6641 -2.1044 0.0899 179.9001 -179.3719 0.4383 -0.54 -179.4316 178.2202 -0.6713 1.0552 179.9468 -178.7538 0.1378 76.4799 -164.8071 -44.5839 -158.153 -39.4401 80.7831 -38.5611 80.1519 -159.6249 146.8471 19.5972 -95.0048 28.557 -98.6929 146.7051 -89.3073 143.4428 28.8408 84.7824 -36.9416 -157.1071 -150.8637 87.4123 -32.7532 -30.7051 -152.4292 87.4053 -119.3376 7.0022 122.1857 122.0789 -111.5813 3.6022 3.8584 130.1982 -114.6183 42.9064 162.7005 -75.4342 -75.5493 44.2448 166.1101 162.2936 -77.9122 43.9531</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="224">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">71</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="8">NBasis= 859 RedAO= T EigKep= 1.05D-06 NBF= 859</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 854 1.00D-06 EigRej= 6.20D-07 NBFU= 854</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 426</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="207">0.00064 0.00069 0.00140 0.00207 0.00231 0.00392 0.00428 0.00503 0.00580 0.00701 0.00896 0.01095 0.01125 0.01162 0.01283 0.01396 0.01519 0.01551 0.01603 0.01628 0.01667 0.01794 0.01808 0.01814 0.01836 0.01864 0.01887 0.01937 0.01988 0.02089 0.02279 0.02346 0.02372 0.02409 0.02483 0.02507 0.02608 0.02640 0.02666 0.02736 0.02753 0.02774 0.02789 0.02853 0.02876 0.02890 0.02911 0.02920 0.02995 0.03607 0.03843 0.03862 0.03899 0.04108 0.04119 0.04146 0.04294 0.04328 0.04354 0.04506 0.04703 0.04884 0.04914 0.04954 0.05098 0.05158 0.05181 0.05357 0.05806 0.05814 0.06083 0.06138 0.06204 0.06390 0.06430 0.06717 0.07054 0.07189 0.07461 0.07586 0.08017 0.09068 0.09847 0.09870 0.10277 0.10329 0.10716 0.11177 0.11216 0.11229 0.11376 0.11777 0.11848 0.12091 0.12192 0.12238 0.12375 0.12450 0.12499 0.12535 0.12567 0.12966 0.13067 0.14109 0.14220 0.14303 0.16580 0.16818 0.17670 0.17808 0.18006 0.18470 0.18878 0.18948 0.19130 0.19223 0.19288 0.19495 0.19581 0.19884 0.19972 0.20493 0.20746 0.21224 0.21502 0.21763 0.22067 0.22452 0.23340 0.23499 0.23884 0.24122 0.25066 0.25556 0.26879 0.27333 0.27776 0.28185 0.28935 0.29275 0.29344 0.29445 0.30415 0.31065 0.31343 0.32140 0.33077 0.33265 0.33460 0.33932 0.33954 0.34242 0.34307 0.34459 0.34565 0.34619 0.34846 0.34983 0.35306 0.35349 0.35382 0.35456 0.35484 0.35603 0.35676 0.36041 0.36120 0.36232 0.36324 0.36384 0.36510 0.36752 0.36783 0.36842 0.36879 0.36883 0.36981 0.37016 0.37023 0.37045 0.37090 0.37188 0.37321 0.37725 0.38037 0.39372 0.40786 0.42329 0.42429 0.42786 0.43171 0.43436 0.43717 0.44893 0.47670 0.48429 0.48499 0.48517 0.48609 0.48999 0.49331 0.52160 0.52242 0.52638 0.54857 0.59874 0.87724</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-6.38595251e-10</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="438">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224</array>
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.000945 0.000176</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>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.250357e-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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76</array>
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                               size="223">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0750455168</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Chloroform</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.711300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.090627</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="0.667408"
                                 y3="-2.184477"
                                 z3="-0.649972">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.476254"
                                 y3="-1.942536"
                                 z3="-1.470803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.651951"
                                 y3="-0.663973"
                                 z3="-2.046785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.299685"
                                 y3="0.303695"
                                 z3="-1.818564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.434202"
                                 y3="0.0319"
                                 z3="-1.01784">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.634775"
                                 y3="-1.198322"
                                 z3="-0.42196">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.241265"
                                 y3="-3.138037"
                                 z3="-1.502278">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.52085"
                                 y3="-0.408954"
                                 z3="-2.642646">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="0.180764"
                                 y3="1.290921"
                                 z3="-2.250945">
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                              </property>
                           </atom>
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                                 id="a11"
                                 x3="2.166997"
                                 y3="0.816364"
                                 z3="-0.862638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.498907"
                                 y3="-1.401752"
                                 z3="0.19384">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="0.621726"
                                 y3="-3.475342"
                                 z3="-0.176231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.465742"
                                 y3="-5.087322"
                                 z3="-0.990111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.432101"
                                 y3="-4.048981"
                                 z3="0.809635">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="2.459934"
                                 y3="-3.521051"
                                 z3="1.180626">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.874598"
                                 y3="-5.353031"
                                 z3="1.320478">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.989652"
                                 y3="-6.098269"
                                 z3="0.524861">
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                              </property>
                           </atom>
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                                 id="a19"
                                 x3="1.491374"
                                 y3="-5.677506"
                                 z3="2.158118">
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="-0.608711"
                                 y3="-5.23796"
                                 z3="1.735543">
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                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-0.660439"
                                 y3="-4.831836"
                                 z3="2.74831">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.030522"
                                 y3="-6.243858"
                                 z3="1.779425">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-1.475951"
                                 y3="-4.347552"
                                 z3="0.803186">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.367199"
                                 y3="-4.89712"
                                 z3="0.481127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.901503"
                                 y3="-3.083645"
                                 z3="1.432119">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.341904"
                                 y3="-2.64334"
                                 z3="2.250565">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.751275"
                                 y3="-2.54467"
                                 z3="1.029857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.394997"
                                 y3="-3.455819"
                                 z3="-2.195776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.876756"
                                 y3="-4.410556"
                                 z3="-1.99362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a30"
                                 x3="-3.0088"
                                 y3="-2.685868"
                                 z3="-3.092834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.601224"
                                 y3="-1.793011"
                                 z3="-3.332614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.975293"
                                 y3="-0.142162"
                                 z3="-5.191427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.176073"
                                 y3="-0.567709"
                                 z3="-4.61379">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.920361"
                                 y3="0.337157"
                                 z3="-3.845564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.460974"
                                 y3="1.636179"
                                 z3="-3.652566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-3.252703"
                                 y3="2.045438"
                                 z3="-4.214089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.511277"
                                 y3="1.156104"
                                 z3="-4.986532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.39884"
                                 y3="-0.825086"
                                 z3="-5.809513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.862075"
                                 y3="0.045579"
                                 z3="-3.391969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.048422"
                                 y3="2.328632"
                                 z3="-3.059897">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.896216"
                                 y3="3.057579"
                                 z3="-4.055805">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.575708"
                                 y3="1.468708"
                                 z3="-5.43752">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-4.585184"
                                 y3="-2.014124"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-7.521441"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.696606"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="-6.166684"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.301001"
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                              </property>
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                           <atom elementType="C"
                                 id="a54"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.409988"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 id="a28"
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                                 id="a29"
                                 x3="-3.028248"
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-3.173661"
                                 y3="-2.565934"
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                                 x3="-2.759649"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.513702"
                                 y3="2.382716"
                                 z3="-3.226861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.272843"
                                 y3="3.181468"
                                 z3="-3.935135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.695556"
                                 y3="1.611358"
                                 z3="-5.040987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-4.614753"
                                 y3="-1.98766"
                                 z3="-4.698056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.890219"
                                 y3="-2.415232"
                                 z3="-5.396563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-4.512752"
                                 y3="-2.808099"
                                 z3="-3.369659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.569617"
                                 y3="-3.869884"
                                 z3="-3.628049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a47"
                                 x3="-5.596218"
                                 y3="-2.506916"
                                 z3="-2.345737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="-6.780309"
                                 y3="-3.249708"
                                 z3="-2.371465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-5.441174"
                                 y3="-1.505352"
                                 z3="-1.383083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a50"
                                 x3="-7.8129"
                                 y3="-2.968604"
                                 z3="-1.478302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.891618"
                                 y3="-4.078074"
                                 z3="-3.066156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="-6.467537"
                                 y3="-1.232089"
                                 z3="-0.484387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.521006"
                                 y3="-0.93276"
                                 z3="-1.329198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a54"
                                 x3="-7.6590"
                                 y3="-1.954895"
                                 z3="-0.536444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.725475"
                                 y3="-3.553973"
                                 z3="-1.509245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.335928"
                                 y3="-0.45235"
                                 z3="0.258253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.4574"
                                 y3="-1.738398"
                                 z3="0.165201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="-6.215704"
                                 y3="-1.280066"
                                 z3="-6.52897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="-6.168156"
                                 y3="-3.635257"
                                 z3="-5.865008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-7.109556"
                                 y3="-2.093843"
                                 z3="-7.445706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-5.248522"
                                 y3="-1.074561"
                                 z3="-6.991474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-6.643135"
                                 y3="-0.350232"
                                 z3="-6.15981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="-6.495403"
                                 y3="-3.489333"
                                 z3="-7.349132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-7.000156"
                                 y3="-4.059766"
                                 z3="-5.304671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-5.269882"
                                 y3="-4.219812"
                                 z3="-5.673254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-8.143042"
                                 y3="-2.089326"
                                 z3="-7.086516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-7.097473"
                                 y3="-1.690332"
                                 z3="-8.458786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-7.168846"
                                 y3="-4.281771"
                                 z3="-7.676932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="-5.582411"
                                 y3="-3.546027"
                                 z3="-7.947953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a70"
                                 x3="-5.954358"
                                 y3="-2.20796"
                                 z3="-5.348854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-6.677405"
                                 y3="-2.02647"
                                 z3="-4.645093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C32H35N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.3618999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/32C.3N.O.35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;32;33;34;35;36;37;43;45;47;48;49;50;52;54;58;59;60;63;13;30;70;16;9;10;11;12;14;18;19;21;22;24;26;27;29;31;38;39;40;41;42;44;46;51;53;55;56;57;61;62;64;65;66;67;68;69;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0H0C0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7163,-2.3018,-.7536;-.5121,-1.9657,-1.3982;-.7027,-.6482,-1.8705;.3117,.2693,-1.712;1.5259,-.0929,-1.0852;1.7473,-1.3675,-.5971;-.6619,-4.1551,-.5502;-1.3267,-3.1327,-1.4043;-1.6303,-.3225,-2.3272;.1771,1.2859,-2.0637;2.3054,.6537,-.9788;2.6743,-1.6424,-.1149;.6782,-3.6244,-.3607;-.6371,-5.1447,-1.0152;1.5608,-4.2625,.5156;2.6553,-3.8011,.7711;.9965,-5.5425,1.0768;.9886,-6.279,.2645;1.6903,-5.9069,1.8338;-.4276,-5.3753,1.658;-.3527,-5.0779,2.7062;-.9205,-6.3494,1.6409;-1.3057,-4.339,.908;-2.3024,-4.7516,.7219;-1.4242,-3.0454,1.6072;-.6701,-2.7226,2.318;-2.2338,-2.362,1.3751;-2.5395,-3.3934,-2.0253;-3.0282,-4.3479,-1.8479;-3.1737,-2.5659,-2.8498;-2.7596,-1.6656,-3.0586;-3.0451,-.057,-4.9307;-4.2979,-.5188,-4.5133;-5.1844,.3732,-3.899;-4.8165,1.6994,-3.6993;-3.5573,2.1475,-4.0982;-2.672,1.2687,-4.716;-2.3561,-.7328,-5.4311;-6.1658,.0474,-3.5681;-5.5137,2.3827,-3.2269;-3.2728,3.1815,-3.9351;-1.6956,1.6114,-5.041;-4.6148,-1.9877,-4.6981;-3.8902,-2.4152,-5.3966;-4.5128,-2.8081,-3.3697;-4.5696,-3.8699,-3.628;-5.5962,-2.5069,-2.3457;-6.7803,-3.2497,-2.3715;-5.4412,-1.5054,-1.3831;-7.8129,-2.9686,-1.4783;-6.8916,-4.0781,-3.0662;-6.4675,-1.2321,-.4844;-4.521,-.9328,-1.3292;-7.659,-1.9549,-.5364;-8.7255,-3.554,-1.5092;-6.3359,-.4523,.2583;-8.4574,-1.7384,.1652;-6.2157,-1.2801,-6.529;-6.1682,-3.6353,-5.865;-7.1096,-2.0938,-7.4457;-5.2485,-1.0746,-6.9915;-6.6431,-.3502,-6.1598;-6.4954,-3.4893,-7.3491;-7.0002,-4.0598,-5.3047;-5.2699,-4.2198,-5.6733;-8.143,-2.0893,-7.0865;-7.0975,-1.6903,-8.4588;-7.1688,-4.2818,-7.6769;-5.5824,-3.546,-7.948;-5.9544,-2.208,-5.3489;-6.6774,-2.0265,-4.6451;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1782179 0.0675846 0.0602600</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= 846 846 846 846 846 MxSgAt= 71 MxSgA2= 71.</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="8">NBasis= 859 RedAO= T EigKep= 1.02D-06 NBF= 859</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 854 1.00D-06 EigRej= 7.26D-07 NBFU= 854</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= 846 846 846 846 846 MxSgAt= 71 MxSgA2= 71.</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">0.9451</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    71.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     72 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=111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906)</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 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">22069 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integral symmetry not used.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 8589934592 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= 0 IDoP0=0 IntGTp=1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.85D-01 9.27D-02.</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">210 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 5.55D-02 4.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.17D-03 1.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.14D-05 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 6.30D-07 1.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 7.07D-09 1.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">207 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 6.30D-11 7.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">125 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 5.31D-13 5.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.27D-15 4.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.66D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1609 with 216 vectors.</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">449.950 50.844 436.754 20.743 2.399 388.294</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="71">C C C C C C C C H H H H N H C O C H H C H H C H C H H C H N H C C C C C C H H H H H C H C H C C C C H C H C H H H C C C H H C H H H H H H N H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="71">13 13 13 13 13 13 13 13 1 1 1 1 14 1 13 17 13 1 1 13 1 1 13 1 13 1 1 13 1 14 1 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">0.00270 -0.00460 -0.00139 -0.00020 0.00634 -0.00688 -0.07341 0.00745 -0.00042 -0.00063 -0.00173 0.00046 0.01509 0.01298 -0.00288 0.00549 -0.00040 -0.00042 -0.00004 -0.00905 0.00045 0.00029 0.04381 -0.01234 -0.07221 0.01436 0.01412 0.00149 -0.00259 0.03615 -0.00345 0.00005 -0.00017 0.00007 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00027 -0.00004 -0.00431 0.00295 0.00931 0.00040 -0.00056 0.00039 0.00001 0.00002 0.00000 0.00001 0.00007 0.00002 0.00001 -0.00001 0.00017 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00022 0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">1.51822 -2.58686 -0.78254 -0.11190 3.56470 -3.86706 -41.26240 4.18838 -0.94559 -1.41643 -3.86900 1.03610 2.43843 29.01019 -1.61646 -1.66291 -0.22238 -0.93444 -0.08287 -5.08563 1.00763 0.64903 24.62404 -27.58595 -40.58737 32.09130 31.55313 0.84011 -5.79884 5.83944 -7.71451 0.02923 -0.09515 0.03962 -0.00369 0.00355 0.01381 0.06833 -0.01787 -0.00387 -0.00089 -0.01286 0.15049 -0.09411 -2.42441 6.58508 5.23217 0.22375 -0.31467 0.21777 0.01592 0.00859 0.00258 0.00821 0.15512 0.04403 0.01846 -0.00799 0.09475 -0.00437 0.00172 0.00581 0.00892 -0.00565 0.00742 0.00060 0.00239 -0.00054 -0.00124 -0.03508 0.02913</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">0.54174 -0.92306 -0.27923 -0.03993 1.27197 -1.37986 -14.72345 1.49452 -0.33741 -0.50542 -1.38056 0.36971 0.87009 10.35156 -0.57679 -0.59337 -0.07935 -0.33343 -0.02957 -1.81468 0.35955 0.23159 8.78647 -9.84335 -14.48258 11.45097 11.25894 0.29977 -2.06917 2.08366 -2.75273 0.01043 -0.03395 0.01414 -0.00132 0.00127 0.00493 0.02438 -0.00638 -0.00138 -0.00032 -0.00459 0.05370 -0.03358 -0.86509 2.34972 1.86697 0.07984 -0.11228 0.07770 0.00568 0.00307 0.00092 0.00293 0.05535 0.01571 0.00659 -0.00285 0.03381 -0.00156 0.00061 0.00207 0.00318 -0.00202 0.00265 0.00021 0.00085 -0.00019 -0.00044 -0.01252 0.01039</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">0.50642 -0.86288 -0.26103 -0.03733 1.18906 -1.28991 -13.76366 1.39709 -0.31542 -0.47247 -1.29056 0.34561 0.81337 9.67676 -0.53919 -0.55469 -0.07418 -0.31169 -0.02764 -1.69638 0.33611 0.21649 8.21369 -9.20168 -13.53849 10.70450 10.52499 0.28023 -1.93429 1.94783 -2.57328 0.00975 -0.03174 0.01321 -0.00123 0.00118 0.00461 0.02279 -0.00596 -0.00129 -0.00030 -0.00429 0.05020 -0.03139 -0.80870 2.19655 1.74526 0.07463 -0.10496 0.07264 0.00531 0.00287 0.00086 0.00274 0.05174 0.01469 0.00616 -0.00267 0.03161 -0.00146 0.00057 0.00194 0.00297 -0.00189 0.00247 0.00020 0.00080 -0.00018 -0.00041 -0.01170 0.00972</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="71">-0.022801 -0.000243 -0.004789 -0.006180 -0.010946 0.004600 0.002751 0.021527 0.000995 -0.001978 0.003143 -0.001416 -0.001557 0.001996 -0.002056 -0.026655 -0.002850 -0.001234 -0.001850 0.001288 -0.000662 0.001324 -0.006198 0.009349 -0.004343 0.006777 -0.041013 -0.015962 0.001050 -0.115276 -0.010113 -0.000783 -0.000348 0.000311 -0.000013 -0.000104 -0.000363 -0.000881 0.000577 0.000084 -0.000055 -0.000231 0.000978 -0.000543 0.009673 0.002840 0.007128 0.002143 0.001814 0.000826 0.001202 -0.000406 0.000597 -0.000054 0.000225 -0.000764 -0.000408 0.000248 0.000576 0.000160 0.000034 0.000231 0.000146 0.000591 0.000429 0.000198 0.000083 0.000132 0.000037 0.000670 0.001050</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="71">-0.047522 -0.024110 -0.005522 -0.015130 -0.038293 0.015422 0.027418 -0.068720 0.002541 0.002496 -0.000319 0.002299 -0.074235 0.002651 0.004784 -0.002878 0.000519 0.000742 0.000290 -0.012078 -0.001933 -0.005049 -0.041158 -0.011907 0.106769 0.027704 0.015679 -0.046945 0.009634 -0.071454 0.020719 0.000898 0.000917 0.000703 0.000598 0.000616 0.000526 0.000067 0.000374 0.000348 0.000417 0.000361 -0.001172 -0.001879 -0.004785 -0.000378 -0.008852 0.000080 -0.000845 -0.000323 -0.000166 0.000090 0.000705 -0.000144 -0.000003 0.000025 0.000143 -0.000173 -0.000442 -0.000129 -0.000172 -0.000060 -0.000227 -0.000277 -0.000449 -0.000109 -0.000095 -0.000117 -0.000213 -0.000450 -0.000510</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="71">0.070322 0.024353 0.010311 0.021310 0.049238 -0.020022 -0.030170 0.047193 -0.003537 -0.000518 -0.002824 -0.000883 0.075792 -0.004647 -0.002728 0.029533 0.002331 0.000492 0.001560 0.010791 0.002595 0.003725 0.047355 0.002557 -0.102426 -0.034480 0.025334 0.062907 -0.010684 0.186730 -0.010606 -0.000115 -0.000569 -0.001013 -0.000585 -0.000512 -0.000162 0.000814 -0.000951 -0.000432 -0.000362 -0.000130 0.000194 0.002422 -0.004888 -0.002462 0.001724 -0.002224 -0.000968 -0.000503 -0.001036 0.000315 -0.001302 0.000198 -0.000222 0.000739 0.000265 -0.000074 -0.000134 -0.000031 0.000138 -0.000170 0.000081 -0.000313 0.000020 -0.000089 0.000012 -0.000015 0.000177 -0.000220 -0.000540</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="71">-0.032933 -0.015970 -0.002444 -0.009108 -0.026770 0.008842 -0.005298 -0.049465 -0.000497 -0.003174 0.006872 0.001583 -0.058872 0.000860 -0.001735 -0.060497 0.004152 0.001499 0.001854 0.011761 0.008395 0.002887 0.018523 0.000520 -0.441265 -0.049268 0.033851 -0.068196 0.012906 -0.147649 0.014589 -0.000184 -0.001372 -0.001228 -0.000468 -0.000288 -0.000101 0.000133 -0.000860 -0.000294 -0.000177 0.000056 -0.001699 -0.000345 0.000765 0.003925 -0.001435 0.002611 -0.000032 -0.000252 0.000769 -0.000067 -0.001973 0.000555 0.000147 0.000746 0.000171 -0.000209 0.000055 -0.000067 -0.000213 -0.000264 0.000028 0.000198 0.000409 -0.000050 -0.000049 0.000067 0.000038 -0.000381 -0.000383</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="71">-0.073554 -0.036833 -0.006892 -0.022624 -0.067036 0.024769 0.047632 -0.116269 0.002154 0.001196 0.000568 0.002144 -0.133536 0.007259 0.008000 -0.071146 0.001362 0.001296 -0.000025 0.001842 -0.005075 0.000050 -0.039191 -0.001633 0.542954 -0.030534 -0.018707 -0.108562 -0.007754 -0.231828 -0.009984 0.000171 0.000807 0.000574 0.000120 0.000198 0.000430 0.000007 -0.000066 -0.000069 0.000117 0.000153 0.003084 0.002224 0.002210 0.002778 -0.012531 -0.001793 -0.003421 -0.001227 -0.000323 -0.001597 -0.003820 -0.001539 -0.000562 -0.001330 -0.000614 0.000389 0.000753 0.000235 0.000438 0.000267 0.000362 0.000328 0.000949 0.000161 0.000174 0.000209 0.000321 0.000565 0.000615</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="71">0.051077 0.029264 0.006244 0.015570 0.044982 -0.012603 0.009278 0.065041 -0.000539 -0.002384 0.004786 0.000047 0.074678 -0.005861 -0.000255 0.085959 -0.002506 -0.001908 -0.000725 -0.002127 0.005899 -0.000595 -0.034364 -0.014524 0.484657 -0.020474 0.048018 0.094745 -0.002891 0.273847 -0.005155 -0.001176 -0.001422 -0.000461 -0.000022 -0.000194 -0.000629 -0.001508 0.000029 0.000220 -0.000022 -0.000495 -0.001409 -0.000718 0.000167 0.001694 -0.000209 0.000026 0.002449 -0.000133 0.000039 0.000441 0.003793 0.000655 -0.000086 0.000848 0.000108 -0.000148 0.000063 -0.000056 -0.000275 -0.000156 0.000009 0.000096 0.000422 -0.000022 -0.000044 0.000056 0.000049 -0.000159 -0.000148</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">0.5656 0.8247 -0.0037 0.6826 -0.4656 0.5633 -0.4628 0.3211 0.8263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0703 -0.061 0.1314</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.439 -8.19 17.629</vector3>
                     <vector3 dictRef="g:coupling.g">-3.368 -2.922 6.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.148 -2.732 5.88</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">-0.0736 0.8853 -0.4592 0.8427 0.3015 0.446 -0.5333 0.3542 0.7682</matrix>
                     <vector3 dictRef="g:coupling.au">-0.038 -0.0255 0.0634</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.094 -3.416 8.51</vector3>
                     <vector3 dictRef="g:coupling.g">-1.818 -1.219 3.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.699 -1.139 2.839</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">0.1904 0.9478 -0.2558 0.9194 -0.0808 0.385 -0.3442 0.3084 0.8868</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0077 -0.0075 0.0152</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.033 -1.001 2.034</vector3>
                     <vector3 dictRef="g:coupling.g">-0.369 -0.357 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.345 -0.334 0.678</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">0.2665 0.942 -0.2038 0.8429 -0.1253 0.5232 -0.4673 0.3112 0.8275</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0211 -0.0189 0.0399</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.828 -2.532 5.36</vector3>
                     <vector3 dictRef="g:coupling.g">-1.009 -0.903 1.913</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.943 -0.845 1.788</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2534 0.8246 -0.5059 0.8223 0.459 0.3363 -0.5095 0.3308 0.7944</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0577 -0.0533 0.111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.738 -7.152 14.89</vector3>
                     <vector3 dictRef="g:coupling.g">-2.761 -2.552 5.313</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.581 -2.386 4.967</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">-0.5107 0.2688 0.8166 -0.4492 0.7264 -0.5201 0.7331 0.6325 0.2502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0397 0.019 0.0207</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.322 2.547 2.776</vector3>
                     <vector3 dictRef="g:coupling.g">-1.899 0.909 0.99</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.775 0.849 0.926</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">-0.5755 -0.1139 0.8098 -0.1704 0.9852 0.0175 0.7999 0.1279 0.5864</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0653 0.0285 0.0368</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.766 3.824 4.942</vector3>
                     <vector3 dictRef="g:coupling.g">-3.128 1.365 1.763</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.924 1.276 1.648</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">-0.0859 0.8819 -0.4635 0.7737 0.3521 0.5267 -0.6277 0.3134 0.7126</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0981 -0.0801 0.1782</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.163 -10.753 23.915</vector3>
                     <vector3 dictRef="g:coupling.g">-4.697 -3.837 8.534</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.391 -3.587 7.977</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">-0.3661 0.0459 0.9294 0.8059 0.515 0.292 -0.4653 0.8559 -0.2255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 0.0015 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.354 0.778 1.576</vector3>
                     <vector3 dictRef="g:coupling.g">-0.84 0.278 0.562</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.785 0.26 0.526</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">0.885 0.4653 0.0165 -0.2058 0.3591 0.9103 -0.4177 0.809 -0.4136</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0017 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.934 -0.923 2.856</vector3>
                     <vector3 dictRef="g:coupling.g">-0.69 -0.329 1.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.645 -0.308 0.953</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">-0.3982 0.7049 -0.5869 -0.5731 0.3084 0.7592 0.7162 0.6387 0.2812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0013 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.368 -0.698 5.066</vector3>
                     <vector3 dictRef="g:coupling.g">-1.559 -0.249 1.808</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.457 -0.233 1.69</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">0.7649 -0.2022 -0.6116 0.4865 -0.441 0.7543 0.4222 0.8744 0.2389</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 5.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.893 0.252 1.641</vector3>
                     <vector3 dictRef="g:coupling.g">-0.676 0.09 0.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.632 0.084 0.547</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4763 0.8792 -0.0113 0.6685 -0.3538 0.6541 -0.5712 0.3191 0.7563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1071 -0.1011 0.2081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.13 -3.898 8.028</vector3>
                     <vector3 dictRef="g:coupling.g">-1.474 -1.391 2.865</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.378 -1.3 2.678</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.4609 0.3649 0.809 0.6397 0.7684 0.0178 0.6151 -0.5257 0.5876</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 0.0032 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.097 1.724 4.373</vector3>
                     <vector3 dictRef="g:coupling.g">-2.175 0.615 1.56</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.034 0.575 1.459</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">-0.6948 -0.0671 0.716 0.4001 0.7913 0.4623 -0.5976 0.6077 -0.523</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 0.0038 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.405 0.504 0.9</vector3>
                     <vector3 dictRef="g:coupling.g">-0.501 0.18 0.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.469 0.168 0.3</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">0.8075 0.5861 0.0668 0.3602 -0.5796 0.731 -0.4671 0.5662 0.6791</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0764 -0.0737 0.1501</vector3>
                     <vector3 dictRef="g:coupling.mhz">5.531 5.332 -10.863</vector3>
                     <vector3 dictRef="g:coupling.g">1.974 1.903 -3.876</vector3>
                     <vector3 dictRef="g:coupling.ten">1.845 1.779 -3.624</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7732 -0.5672 -0.2835 0.569 0.4232 0.7051 0.28 0.7066 -0.6499</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 0.0019 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.858 0.258 0.6</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 0.092 0.214</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 0.086 0.2</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">0.7021 -0.505 -0.502 0.7081 0.421 0.5669 0.0749 0.7535 -0.6532</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 7.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.728 0.371 1.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.617 0.132 0.484</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.576 0.124 0.453</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8576 -0.5084 -0.0771 0.4334 0.634 0.6404 -0.2767 -0.5827 0.7641</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 8.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.572 0.44 1.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.561 0.157 0.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 0.147 0.378</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5024 0.8598 0.0919 0.8429 0.5106 -0.1698 0.193 0.0079 0.9812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0192 0.008 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.573 1.079 1.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.918 0.385 0.533</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.858 0.36 0.498</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">-0.6075 0.6642 -0.4356 -0.5 0.1063 0.8595 0.6172 0.7399 0.2676</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0135 0.0063 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.192 3.349 3.843</vector3>
                     <vector3 dictRef="g:coupling.g">-2.566 1.195 1.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.399 1.117 1.282</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3582 0.9319 0.0577 0.9288 0.3494 0.1238 -0.0952 -0.098 0.9906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 0.0024 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.306 1.289 2.016</vector3>
                     <vector3 dictRef="g:coupling.g">-1.18 0.46 0.719</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.103 0.43 0.673</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">-0.1532 0.9522 0.2644 0.8821 0.0112 0.4709 -0.4454 -0.3054 0.8416</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0537 -0.0269 0.0806</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.203 -3.607 10.811</vector3>
                     <vector3 dictRef="g:coupling.g">-2.57 -1.287 3.858</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.403 -1.203 3.606</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">0.0138 0.8498 0.527 0.8805 -0.2601 0.3963 -0.4738 -0.4585 0.7518</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0209 0.0085 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.154 4.514 6.64</vector3>
                     <vector3 dictRef="g:coupling.g">-3.98 1.611 2.369</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.721 1.506 2.215</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">-0.5788 -0.5129 0.634 0.7813 -0.126 0.6113 -0.2337 0.8491 0.4737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.9902 0.4916 0.4986</vector3>
                     <vector3 dictRef="g:coupling.mhz">-132.873 65.972 66.901</vector3>
                     <vector3 dictRef="g:coupling.g">-47.412 23.54 23.872</vector3>
                     <vector3 dictRef="g:coupling.ten">-44.322 22.006 22.316</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5548 0.4273 0.7139 -0.5324 -0.4771 0.6993 -0.6394 0.768 0.0372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0705 0.0027 0.0677</vector3>
                     <vector3 dictRef="g:coupling.mhz">-37.596 1.459 36.137</vector3>
                     <vector3 dictRef="g:coupling.g">-13.415 0.52 12.895</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.541 0.487 12.054</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">0.7674 -0.5063 0.3935 0.6347 0.5121 -0.5788 0.0915 0.6938 0.7143</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0729 0.0034 0.0696</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.918 1.793 37.124</vector3>
                     <vector3 dictRef="g:coupling.g">-13.887 0.64 13.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.982 0.598 12.383</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3431 0.8947 -0.2858 0.783 -0.1044 0.6131 -0.5188 0.4342 0.7365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1034 -0.0919 0.1952</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.87 -12.329 26.199</vector3>
                     <vector3 dictRef="g:coupling.g">-4.949 -4.399 9.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.627 -4.112 8.739</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.541 -0.1861 0.8201 -0.5905 0.6103 0.528 0.5988 0.77 -0.2203</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0151 -0.0054 0.0205</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.08 -2.857 10.937</vector3>
                     <vector3 dictRef="g:coupling.g">-2.883 -1.019 3.902</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.695 -0.953 3.648</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1042 0.8643 -0.4921 0.9035 0.1245 0.4101 -0.4157 0.4873 0.7679</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2452 -0.2409 0.486</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.456 -9.289 18.745</vector3>
                     <vector3 dictRef="g:coupling.g">-3.374 -3.315 6.689</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.154 -3.099 6.253</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7702 -0.1913 0.6084 -0.5012 0.4085 0.7629 0.3945 0.8925 -0.2187</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0216 -0.0068 0.0284</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.538 -3.632 15.169</vector3>
                     <vector3 dictRef="g:coupling.g">-4.117 -1.296 5.413</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.849 -1.211 5.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3865 0.4757 0.7901 0.9169 0.2904 0.2736 -0.0993 0.8303 -0.5485</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.106 0.228</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.038 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.035 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0707 0.5464 0.8345 0.879 0.3613 -0.311 -0.4715 0.7556 -0.4548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.192 -0.161 0.353</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.057 0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.054 0.118</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">-0.3481 0.0023 0.9374 0.6855 0.6828 0.2529 -0.6395 0.7306 -0.2393</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.094 0.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.034 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.031 0.086</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">-0.2558 -0.081 0.9633 0.8394 0.4757 0.2629 -0.4796 0.8759 -0.0537</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.083 -0.032 0.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.012 0.041</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.011 0.038</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">-0.3363 0.0701 0.9391 0.875 0.392 0.2841 -0.3482 0.9173 -0.1932</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.08 -0.023 0.103</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.008 0.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.008 0.034</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">-0.6362 0.2903 0.7149 0.7351 0.5096 0.4472 -0.2345 0.8099 -0.5376</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -2.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.107 -0.023 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 -0.008 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.008 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3705 0.737 0.5652 0.9284 0.2764 0.2482 -0.0267 -0.6168 0.7867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.617 -0.448 1.065</vector3>
                     <vector3 dictRef="g:coupling.g">-0.22 -0.16 0.38</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.206 -0.149 0.355</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.0487 0.01 0.9988 0.6626 0.7479 -0.0398 0.7474 -0.6637 -0.0298</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.509 -0.208 0.717</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.074 0.256</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 -0.069 0.239</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">-0.0179 -0.2602 0.9654 0.8575 0.4926 0.1486 -0.5143 0.8304 0.2143</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -1.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.052 0.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.018 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.017 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3396 -0.0478 0.9394 0.8821 0.3304 0.3357 -0.3265 0.9426 -0.07</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -1.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.215 -0.041 0.256</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.015 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.014 0.085</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">-0.4794 0.4511 0.7528 0.8768 0.2834 0.3885 -0.0381 0.8463 -0.5313</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -1.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.077 0.357</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.028 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.026 0.119</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">-0.6864 -0.1135 0.7183 0.1889 0.926 0.3269 0.7022 -0.3601 0.6142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.002 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.34 -0.271 0.61</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.097 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.09 0.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">-0.0482 0.9818 0.1838 0.8833 0.1278 -0.4511 0.4664 -0.1406 0.8733</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.065 -0.922 1.988</vector3>
                     <vector3 dictRef="g:coupling.g">-0.38 -0.329 0.709</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.355 -0.308 0.663</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1389 -0.1314 0.9815 -0.071 0.9899 0.1225 0.9878 0.0526 0.1468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0048 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.701 -0.647 1.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.231 0.481</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.216 0.45</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">-0.3858 -0.0148 0.9225 -0.4851 0.8537 -0.1892 0.7847 0.5205 0.3365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.003 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.948 -1.592 3.54</vector3>
                     <vector3 dictRef="g:coupling.g">-0.695 -0.568 1.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.65 -0.531 1.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4128 0.7827 0.4658 0.4728 -0.6213 0.6249 0.7785 -0.0377 -0.6265</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0075 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.306 -1.013 2.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.466 -0.361 0.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.436 -0.338 0.774</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">0.4491 -0.3616 0.817 -0.3388 0.7773 0.5302 0.8268 0.5149 -0.2266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.001 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.432 -0.14 0.572</vector3>
                     <vector3 dictRef="g:coupling.g">-0.154 -0.05 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.047 0.191</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.4099 -0.5086 0.7572 0.5112 0.8156 0.2711 0.7554 -0.276 -0.5943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -1.0E-4 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.599 -0.007 0.606</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 -0.002 0.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.002 0.202</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">0.507 0.2445 0.8265 -0.0576 0.9664 -0.2505 0.86 -0.0794 -0.504</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -3.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.174 -0.037 0.21</vector3>
                     <vector3 dictRef="g:coupling.g">-0.062 -0.013 0.075</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.012 0.07</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.201 -0.2026 0.9584 -0.3611 0.8941 0.2648 0.9106 0.3993 -0.1066</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -5.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.593 -0.248 0.841</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 -0.088 0.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 -0.083 0.281</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7656 -0.1259 0.6309 0.2464 0.9633 -0.1068 -0.5942 0.2372 0.7685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 0.0 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.23 0.003 0.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 0.001 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 0.001 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4142 -0.3966 0.8192 0.7046 0.7095 -0.0127 -0.5762 0.5825 0.5733</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0013 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.705 -0.705 3.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.965 -0.252 1.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.902 -0.235 1.137</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">0.6515 -0.4395 0.6184 0.3705 0.8956 0.2461 -0.662 0.0688 0.7463</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 3.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.253 0.036 0.218</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 0.013 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 0.012 0.073</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5637 -0.0196 0.8258 -0.1978 0.9674 0.158 0.8019 0.2524 -0.5415</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -0.0 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.322 -0.025 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.009 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.008 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7444 -0.4571 0.4867 0.5339 0.8452 -0.0228 -0.4009 0.2768 0.8733</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 5.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.116 0.252 0.864</vector3>
                     <vector3 dictRef="g:coupling.g">-0.398 0.09 0.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.372 0.084 0.288</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8415 -0.2066 0.4991 0.1845 0.9783 0.0938 -0.5077 0.0131 0.8614</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 2.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 0.099 0.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 0.035 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 0.033 0.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5349 0.0769 0.8414 0.307 0.9455 0.1088 0.7872 -0.3165 0.5293</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.045 -0.035 0.08</vector3>
                     <vector3 dictRef="g:coupling.g">-0.016 -0.012 0.028</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.015 -0.012 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5248 -0.1384 0.8399 -0.1188 0.9889 0.0887 0.8429 0.0532 0.5355</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.083 -0.059 0.142</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.021 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.02 0.047</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5211 0.1872 0.8327 0.2566 0.9649 -0.0563 0.814 -0.1844 0.5509</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.026 -0.019 0.045</vector3>
                     <vector3 dictRef="g:coupling.g">-0.009 -0.007 0.016</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.009 -0.006 0.015</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5841 0.3803 0.7171 0.5382 0.8427 -0.0085 0.6075 -0.381 0.697</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.195 -0.163 0.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.058 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.054 0.119</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.3575 0.1954 0.9133 0.5031 0.8642 0.0121 0.7868 -0.4638 0.4072</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.115 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.041 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.038 0.093</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">-0.6278 0.4047 0.6649 0.2472 0.9136 -0.3227 0.7381 0.0382 0.6736</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.034 -0.03 0.064</vector3>
                     <vector3 dictRef="g:coupling.g">-0.012 -0.011 0.023</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.011 -0.01 0.021</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.247 -0.2693 0.9308 -0.2774 0.94 0.1983 0.9284 0.2093 0.3069</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.229 -0.168 0.397</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.06 0.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.056 0.132</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4717 -0.4136 0.7787 -0.4877 0.8582 0.1605 0.7347 0.3041 0.6065</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.415 -0.322 0.737</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.115 0.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.107 0.246</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">-0.4116 -0.0164 0.9112 0.1206 0.9901 0.0723 0.9034 -0.1396 0.4055</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.086 -0.062 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.022 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.021 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">-0.6104 0.1224 0.7826 0.2273 0.9735 0.025 0.7588 -0.1932 0.622</matrix>
                     <vector3 dictRef="g:coupling.au">-1.0E-4 -1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.069 -0.057 0.127</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.02 0.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.019 0.042</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">-0.5324 -0.2069 0.8208 -0.2859 0.9566 0.0556 0.7968 0.2051 0.5685</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -1.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.088 -0.071 0.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.025 0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.024 0.053</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.6839 0.4136 -0.601 -0.3774 0.9056 0.1937 0.6244 0.0943 0.7754</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.119 -0.117 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.042 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">0.3534 0.923 -0.1522 -0.3451 0.2799 0.8958 0.8695 -0.264 0.4175</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.022 -0.019 0.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.008 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.007 -0.006 0.014</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.57652117e+01 -9.01680445e+00 -1.30985973e+01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="71">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="71">6 6 6 6 6 6 6 6 1 1 1 1 7 1 6 8 6 1 1 6 1 1 6 1 6 1 1 6 1 7 1 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 7 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194435 0.000678333 -0.000310403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000876595 0.001045682 0.000736309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160726 -0.000032026 0.000031946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000333436 0.000230034 0.000132885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172846 0.000554967 -0.000328147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000184986 -0.000205753 0.000138991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445368 0.000576915 -0.000135437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001080879 -0.000087259 0.000573531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223788 0.000193133 -0.000273088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297802 -0.000188207 0.000013058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074989 0.000064670 -0.000000635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036001 -0.000018459 -0.000018094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248870 -0.001382671 0.001675835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304605 0.000462479 0.000058368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001229071 -0.000956793 -0.001411714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001188385 0.000644253 0.000725622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000330269 0.000633239 -0.000032898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000158343 -0.000143398 -0.000158575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012452 0.000206654 0.000073677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000344534 -0.000483729 0.000538449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228500 -0.000240924 0.000176167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001196 -0.000078788 -0.000039388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763986 -0.002228276 -0.000719173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000612215 -0.000707024 -0.000992016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177000 0.001370697 -0.000442749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155209 0.000321428 -0.000037647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000384028 0.001836957 0.000531977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005896985 -0.002578983 -0.001946843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000069090 0.000748926 -0.000249832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001400201 -0.000313592 0.001204294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992601 0.001649094 -0.000158238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000139289 0.000105696 0.000189307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724586 -0.000196466 0.002127407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670523 -0.000458574 -0.000258308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000702852 -0.000736632 0.000103356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000671767 0.000125233 -0.000172123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317531 0.000044648 -0.000076844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000221542 -0.000107958 0.000077152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022375 -0.000316184 0.000139616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136512 0.000026365 0.000107049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027855 0.000022985 -0.000068943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033941 0.000068918 -0.000025088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207223 -0.000565487 -0.000881631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001437568 -0.000161234 -0.000152863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000358766 -0.000617038 0.001300280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174179 0.000752500 0.000174242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509758 -0.000740446 0.000081555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014725 -0.000468824 0.000222393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002733119 0.001928923 0.000208957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094953 -0.000186578 -0.000217684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000559676 0.000376605 0.000717442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085793 -0.000071266 -0.000376445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001990867 -0.000709509 0.000045236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054784 -0.000025464 0.000068419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042367 0.000049366 -0.000004126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043566 -0.000009836 -0.000010175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044631 -0.000019754 -0.000103783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465621 -0.000226358 -0.000314429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481421 -0.000390599 -0.000252423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287224 0.000459745 -0.000388825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042801 -0.000125305 -0.000306841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040938 -0.000067679 0.000188701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322181 -0.000171405 -0.000028772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082959 -0.000035845 -0.000493935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066401 0.000339588 -0.000360723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077188 -0.000189977 -0.000101911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109952 0.000026303 -0.000026260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039030 0.000096583 0.000047021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000393130 -0.000193587 -0.000014344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475373 0.000680220 -0.000250345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000349612 0.000116746 -0.000267545</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.005896985</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000769556</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9422</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9408</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9448</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9232</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9302</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9392</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9415</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9236</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9129</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9122</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.8962</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9089</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9076</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9072</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9049</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9048</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9048</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9040</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.9045</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">-1478.65522437080</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1478.89672372947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241499358667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.10287705455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206153325081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.17506389337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072186838822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.17873885640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003674963032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.17951186427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000773007868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.17989273098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380866710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18004012921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147398229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18013033419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090204981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18016220299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031868799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017202270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009819717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017413893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002116224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017482714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000688207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017513748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017524874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017528205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017529699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-1479.18017530</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.9046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.465449157910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.111433805687e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.297542269879e+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=  8589934592 LenX=  8588436791 LenY=  8587698051</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">0.9046</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="71">C C C C C C C C H H H H N H C O C H H C H H C H C H H C H N H C C C C C C H H H H H C H C H C C C C H C H C H H H C C C H H C H H H H H H N H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="71">13 13 13 13 13 13 13 13 1 1 1 1 14 1 13 17 13 1 1 13 1 1 13 1 13 1 1 13 1 14 1 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">-0.00226 0.00517 0.00096 0.00049 -0.00626 0.00677 0.06984 -0.00800 0.00048 0.00056 0.00168 -0.00048 -0.01357 -0.01168 0.00280 -0.00516 0.00020 0.00042 0.00003 0.00882 -0.00057 -0.00015 -0.04282 0.01147 0.06997 -0.01403 -0.01384 -0.00089 0.00260 -0.03266 0.00347 -0.00009 0.00018 -0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00135 0.00004 0.00520 -0.00227 -0.00964 -0.00041 0.00027 -0.00039 -0.00001 -0.00001 0.00002 -0.00006 -0.00007 -0.00003 -0.00001 0.00002 -0.00017 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00021 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">-1.27230 2.90594 0.54193 0.27386 -3.52142 3.80622 39.25522 -4.49606 1.06502 1.25924 3.75760 -1.06977 -2.19228 -26.10460 1.57252 1.56406 0.11293 0.93193 0.06359 4.95658 -1.27118 -0.34573 -24.06852 25.62370 39.32793 -31.36522 -30.93636 -0.49751 5.81269 -5.27649 7.75265 -0.04964 0.10108 -0.02394 0.00527 -0.00733 -0.01089 -0.08909 0.01384 0.00218 0.00031 0.00995 -0.75930 0.07974 2.92308 -5.07394 -5.42125 -0.23097 0.14947 -0.21966 -0.02102 -0.00363 0.04043 -0.03465 -0.14598 -0.05670 -0.01753 0.01054 -0.09322 -0.00401 -0.00513 -0.00461 -0.00633 0.00210 -0.00719 0.00030 -0.01963 0.00102 0.00114 -0.03317 -0.00667</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">-0.45399 1.03691 0.19337 0.09772 -1.25653 1.35815 14.00724 -1.60431 0.38002 0.44933 1.34081 -0.38172 -0.78226 -9.31477 0.56111 0.55809 0.04030 0.33254 0.02269 1.76863 -0.45359 -0.12337 -8.58825 9.14317 14.03318 -11.19189 -11.03886 -0.17752 2.07411 -1.88278 2.76634 -0.01771 0.03607 -0.00854 0.00188 -0.00262 -0.00389 -0.03179 0.00494 0.00078 0.00011 0.00355 -0.27094 0.02845 1.04303 -1.81051 -1.93444 -0.08242 0.05333 -0.07838 -0.00750 -0.00129 0.01443 -0.01236 -0.05209 -0.02023 -0.00626 0.00376 -0.03326 -0.00143 -0.00183 -0.00164 -0.00226 0.00075 -0.00257 0.00011 -0.00700 0.00036 0.00041 -0.01184 -0.00238</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">-0.42439 0.96932 0.18077 0.09135 -1.17462 1.26962 13.09413 -1.49972 0.35525 0.42004 1.25340 -0.35684 -0.73127 -8.70756 0.52454 0.52171 0.03767 0.31086 0.02121 1.65334 -0.42402 -0.11532 -8.02839 8.54715 13.11839 -10.46231 -10.31926 -0.16595 1.93890 -1.76005 2.58601 -0.01656 0.03372 -0.00799 0.00176 -0.00245 -0.00363 -0.02972 0.00461 0.00073 0.00010 0.00332 -0.25327 0.02660 0.97503 -1.69248 -1.80833 -0.07704 0.04986 -0.07327 -0.00701 -0.00121 0.01349 -0.01156 -0.04869 -0.01891 -0.00585 0.00352 -0.03110 -0.00134 -0.00171 -0.00154 -0.00211 0.00070 -0.00240 0.00010 -0.00655 0.00034 0.00038 -0.01106 -0.00223</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="71">0.042533 0.007867 0.006683 0.010347 0.028028 -0.011120 -0.014703 0.013612 -0.001286 0.001623 -0.003674 0.001039 0.027156 -0.003836 0.000402 0.046311 0.001359 0.000499 0.001387 -0.004880 -0.001369 -0.001627 0.017623 -0.007901 -0.071335 0.019790 0.029600 0.021237 -0.000113 0.105125 0.009272 0.000785 0.000334 -0.000131 0.000057 0.000138 0.000386 0.000853 -0.000496 -0.000030 0.000070 0.000204 -0.000050 0.000906 -0.007891 -0.002609 -0.009641 -0.002477 -0.002274 -0.000804 -0.001165 -0.000015 -0.000369 -0.000342 -0.000348 0.000318 0.000079 -0.000133 -0.000391 -0.000103 0.000056 -0.000150 -0.000059 -0.000485 -0.000145 -0.000157 -0.000040 -0.000076 0.000036 -0.001025 -0.000877</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="71">0.050560 0.022246 0.007503 0.015052 0.040639 -0.016820 -0.023582 0.075901 -0.002599 -0.002748 0.001377 -0.002300 0.075841 -0.002626 -0.006194 -0.004467 0.000191 -0.000402 0.000158 0.014101 0.005396 0.004957 0.047351 0.010853 -0.205223 -0.041871 0.000194 0.051259 -0.008918 0.100967 -0.020292 -0.000921 -0.000808 -0.000530 -0.000563 -0.000592 -0.000609 -0.000095 -0.000247 -0.000341 -0.000410 -0.000425 0.000912 0.002161 0.004692 0.000432 0.008425 0.000298 0.000979 0.000466 0.000244 0.000063 -0.000852 0.000258 0.000104 -0.000002 -0.000003 0.000229 0.000469 0.000171 0.000229 0.000097 0.000231 0.000274 0.000412 0.000130 0.000112 0.000114 0.000212 0.000808 0.000579</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="71">-0.093093 -0.030113 -0.014186 -0.025399 -0.068667 0.027940 0.038285 -0.089512 0.003885 0.001126 0.002298 0.001262 -0.102997 0.006461 0.005792 -0.041844 -0.001550 -0.000097 -0.001545 -0.009221 -0.004027 -0.003330 -0.064974 -0.002952 0.276558 0.022081 -0.029794 -0.072496 0.009031 -0.206092 0.011020 0.000136 0.000474 0.000661 0.000506 0.000454 0.000222 -0.000758 0.000743 0.000371 0.000340 0.000221 -0.000862 -0.003068 0.003200 0.002177 0.001216 0.002179 0.001295 0.000338 0.000921 -0.000047 0.001221 0.000084 0.000244 -0.000316 -0.000076 -0.000096 -0.000078 -0.000067 -0.000285 0.000053 -0.000172 0.000210 -0.000268 0.000027 -0.000072 -0.000039 -0.000248 0.000217 0.000298</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="71">0.021403 0.009504 0.001658 0.005260 0.017541 -0.005752 0.002858 0.037122 0.000676 0.003129 -0.006934 -0.001560 0.040380 0.000463 0.001941 0.043437 -0.004059 -0.001209 -0.001944 -0.008076 -0.008132 -0.001504 -0.009622 0.004074 0.338749 0.043329 -0.048621 0.057695 -0.012585 0.137524 -0.014790 0.000205 0.001280 0.001043 0.000428 0.000261 0.000055 -0.000241 0.000798 0.000286 0.000143 -0.000057 0.001656 0.000224 -0.001110 -0.003706 0.003166 -0.002354 0.000377 0.000099 -0.000724 0.000301 0.002226 -0.000339 -0.000148 -0.000165 -0.000067 0.000202 -0.000144 0.000045 0.000157 0.000233 -0.000048 -0.000270 -0.000428 0.000030 0.000031 -0.000081 -0.000050 0.000382 0.000272</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="71">0.055228 0.028218 0.006921 0.016171 0.054303 -0.020845 -0.036831 0.112203 -0.001508 -0.001081 -0.000435 -0.002397 0.114084 -0.005155 -0.007682 0.051755 -0.001657 -0.001266 -0.000421 -0.003971 0.002953 -0.000487 0.036679 0.004454 -0.556728 0.036759 -0.001554 0.102191 0.007119 0.243589 0.009956 -0.000077 -0.000767 -0.000576 -0.000069 -0.000144 -0.000256 0.000149 -0.000118 0.000049 -0.000057 -0.000133 -0.003211 -0.001924 -0.002379 -0.002692 0.011217 0.001322 0.002514 0.000987 0.000123 0.001175 0.003167 0.001196 0.000384 0.000965 0.000470 -0.000473 -0.000819 -0.000274 -0.000414 -0.000309 -0.000365 -0.000420 -0.000935 -0.000197 -0.000178 -0.000215 -0.000286 -0.001099 -0.000694</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="71">-0.047422 -0.026593 -0.006405 -0.012905 -0.043245 0.011524 -0.004876 -0.067283 -0.000067 0.001512 -0.003923 -0.000007 -0.065443 0.006458 0.000324 -0.090348 0.003301 0.002079 0.000952 0.006409 -0.004998 0.001576 0.035773 0.013531 -0.464865 0.005344 -0.039992 -0.085892 0.001827 -0.252052 0.004290 0.001226 0.001507 0.000571 0.000110 0.000228 0.000555 0.001631 0.000162 -0.000091 0.000027 0.000480 0.002221 0.000602 -0.000356 -0.001602 -0.001025 -0.000241 -0.002203 0.000155 -0.000104 -0.000402 -0.003147 -0.000607 0.000035 -0.000624 -0.000110 0.000221 -0.000148 0.000048 0.000279 0.000188 -0.000043 -0.000160 -0.000574 0.000019 0.000039 -0.000084 -0.000089 0.000214 0.000125</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">-0.3277 0.2793 0.9026 0.7312 -0.5299 0.4295 0.5982 0.8007 -0.0305</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1278 0.0595 0.0684</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.152 7.979 9.173</vector3>
                     <vector3 dictRef="g:coupling.g">-6.12 2.847 3.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.721 2.661 3.06</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">-0.4261 0.34 0.8384 0.8922 0.3113 0.3272 -0.1497 0.8874 -0.436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0552 0.0215 0.0337</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.413 2.889 4.523</vector3>
                     <vector3 dictRef="g:coupling.g">-2.645 1.031 1.614</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.473 0.964 1.509</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">-0.2771 0.2511 0.9275 0.9032 0.3974 0.1622 -0.3279 0.8826 -0.3369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.018 0.0087 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.414 1.161 1.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.861 0.414 0.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.805 0.387 0.418</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">-0.3478 0.2659 0.8991 0.9165 -0.1055 0.3858 0.1974 0.9582 -0.207</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0355 0.0165 0.0189</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.76 2.221 2.539</vector3>
                     <vector3 dictRef="g:coupling.g">-1.698 0.792 0.906</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.588 0.741 0.847</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3875 0.3 0.8717 0.8846 0.3871 0.2601 -0.2594 0.8719 -0.4154</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1077 0.0517 0.056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.451 6.933 7.518</vector3>
                     <vector3 dictRef="g:coupling.g">-5.157 2.474 2.682</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.82 2.313 2.508</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">0.7897 0.5795 0.2013 -0.4734 0.7844 -0.4008 -0.3902 0.2212 0.8938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0207 -0.0192 0.0399</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.772 -2.581 5.353</vector3>
                     <vector3 dictRef="g:coupling.g">-0.989 -0.921 1.91</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.925 -0.861 1.786</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">0.8904 -0.0331 0.454 -0.0021 0.997 0.0768 -0.4552 -0.0694 0.8877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0336 -0.024 0.0576</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.507 -3.216 7.723</vector3>
                     <vector3 dictRef="g:coupling.g">-1.608 -1.147 2.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.504 -1.073 2.576</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">-0.5131 0.283 0.8103 0.8497 0.3011 0.4329 -0.1215 0.9106 -0.395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1841 0.0839 0.1001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.699 11.262 13.437</vector3>
                     <vector3 dictRef="g:coupling.g">-8.813 4.019 4.794</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.239 3.757 4.482</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">-0.448 0.8895 -0.0904 0.854 0.4557 0.251 -0.2644 -0.0352 0.9638</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0014 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.565 -0.731 2.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.558 -0.261 0.819</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.522 -0.244 0.766</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">-0.4504 0.8441 -0.2907 0.0018 0.3265 0.9452 0.8928 0.4252 -0.1486</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.635 0.878 1.757</vector3>
                     <vector3 dictRef="g:coupling.g">-0.94 0.313 0.627</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.879 0.293 0.586</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.7702 0.5939 0.2327 -0.4685 0.2791 0.8382 -0.4329 0.7546 -0.4932</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 0.0012 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.884 0.659 4.225</vector3>
                     <vector3 dictRef="g:coupling.g">-1.743 0.235 1.508</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.629 0.22 1.409</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">0.4612 0.8507 0.2521 0.5345 -0.4932 0.6864 0.7082 -0.1819 -0.6822</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -6.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.68 -0.32 2.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.599 -0.114 0.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.56 -0.107 0.667</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4844 0.2765 0.83 0.7605 -0.3358 0.5557 0.4324 0.9004 -0.0476</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1914 0.0927 0.0987</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.381 3.575 3.806</vector3>
                     <vector3 dictRef="g:coupling.g">-2.634 1.276 1.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.462 1.192 1.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.6282 -0.6075 0.4861 0.7229 0.6867 -0.0761 -0.2876 0.3992 0.8706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0029 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.414 -1.522 5.936</vector3>
                     <vector3 dictRef="g:coupling.g">-1.575 -0.543 2.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.472 -0.508 1.98</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">-0.4974 0.8113 -0.3071 0.6433 0.5825 0.4969 -0.582 -0.0496 0.8117</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0038 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.007 -0.506 1.514</vector3>
                     <vector3 dictRef="g:coupling.g">-0.359 -0.181 0.54</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.336 -0.169 0.505</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">-0.341 0.5949 0.7279 0.3796 -0.6212 0.6855 0.86 0.5101 -0.014</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1399 0.0687 0.0712</vector3>
                     <vector3 dictRef="g:coupling.mhz">10.125 -4.97 -5.155</vector3>
                     <vector3 dictRef="g:coupling.g">3.613 -1.774 -1.839</vector3>
                     <vector3 dictRef="g:coupling.ten">3.377 -1.658 -1.719</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3199 0.715 -0.6216 0.6876 0.2762 0.6715 0.6518 -0.6422 -0.4033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0019 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.603 -0.253 0.857</vector3>
                     <vector3 dictRef="g:coupling.g">-0.215 -0.09 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.201 -0.085 0.286</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">0.0113 0.7357 -0.6772 0.8235 0.3774 0.4237 -0.5673 0.5625 0.6015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -7.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.246 -0.377 1.622</vector3>
                     <vector3 dictRef="g:coupling.g">-0.444 -0.134 0.579</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.415 -0.126 0.541</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1977 -0.5288 0.8254 0.5986 0.6016 0.5289 0.7763 -0.5986 -0.1976</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.096 -0.501 1.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.391 -0.179 0.57</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.366 -0.167 0.533</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4136 -0.0954 0.9055 0.8416 0.4195 -0.3402 -0.3474 0.9027 0.2538</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.0073 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.571 -0.98 2.551</vector3>
                     <vector3 dictRef="g:coupling.g">-0.561 -0.35 0.91</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 -0.327 0.851</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.7312 0.6088 0.3079 -0.4412 0.0778 0.894 -0.5203 0.7895 -0.3255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0059 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.68 -3.158 6.838</vector3>
                     <vector3 dictRef="g:coupling.g">-1.313 -1.127 2.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.227 -1.053 2.281</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1183 -0.1589 0.9802 0.97 0.2297 -0.0798 -0.2124 0.9602 0.1813</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0019 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.944 -1.037 2.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.694 -0.37 1.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.649 -0.346 0.994</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">-0.3353 -0.2613 0.9051 0.9415 -0.1285 0.3117 0.0348 0.9567 0.2891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0889 0.0311 0.0578</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.928 4.17 7.758</vector3>
                     <vector3 dictRef="g:coupling.g">-4.256 1.488 2.768</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.979 1.391 2.588</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">-0.4669 -0.3858 0.7957 0.861 -0.4037 0.3095 0.2018 0.8296 0.5206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0082 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.47 -4.38 10.85</vector3>
                     <vector3 dictRef="g:coupling.g">-2.308 -1.563 3.872</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.158 -1.461 3.619</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">-0.016 0.8595 0.511 0.8471 -0.2599 0.4636 -0.5313 -0.4402 0.7238</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4879 -0.48 0.9679</vector3>
                     <vector3 dictRef="g:coupling.mhz">-65.472 -64.411 129.883</vector3>
                     <vector3 dictRef="g:coupling.g">-23.362 -22.983 46.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-21.839 -21.485 43.324</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.497 0.8537 0.1554 -0.4694 -0.4152 0.7793 0.7298 0.3144 0.6071</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0661 -0.0029 0.069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-35.281 -1.553 36.834</vector3>
                     <vector3 dictRef="g:coupling.g">-12.589 -0.554 13.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.769 -0.518 12.286</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">0.332 0.6431 0.69 -0.5938 -0.4259 0.6827 0.7329 -0.6364 0.2405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0678 -0.0035 0.0713</vector3>
                     <vector3 dictRef="g:coupling.mhz">-36.183 -1.862 38.045</vector3>
                     <vector3 dictRef="g:coupling.g">-12.911 -0.665 13.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.069 -0.621 12.691</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4969 0.4031 0.7685 0.784 -0.1712 0.5967 0.3721 0.899 -0.2309</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1836 0.0864 0.0972</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.64 11.596 13.044</vector3>
                     <vector3 dictRef="g:coupling.g">-8.792 4.138 4.654</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.219 3.868 4.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5945 0.7784 -0.2017 -0.5236 0.5652 0.6375 0.6102 -0.2734 0.7436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.019 0.0048 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.139 2.562 7.577</vector3>
                     <vector3 dictRef="g:coupling.g">-3.618 0.914 2.704</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.382 0.855 2.527</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4306 0.4424 0.7867 0.8948 0.0951 0.4363 0.1182 0.8918 -0.4367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4812 0.2385 0.2426</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.557 9.199 9.358</vector3>
                     <vector3 dictRef="g:coupling.g">-6.622 3.283 3.339</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.19 3.069 3.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4071 0.8908 -0.2017 -0.5191 0.4074 0.7514 0.7515 -0.2012 0.6283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 0.0065 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.952 3.451 11.501</vector3>
                     <vector3 dictRef="g:coupling.g">-5.335 1.231 4.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.987 1.151 3.836</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.084 0.8332 -0.5466 0.9512 -0.0964 -0.2931 0.2969 0.5445 0.7844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 8.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 0.106 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 0.038 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 0.035 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4568 0.7461 -0.4844 0.8785 0.293 -0.3773 0.1396 0.5979 0.7893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 0.0011 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.345 0.146 0.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 0.052 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 0.049 0.066</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">-0.6105 0.7212 -0.3273 0.6626 0.6915 0.2877 -0.4338 0.0412 0.9001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 7.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 0.095 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 0.034 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 0.032 0.043</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">-0.4531 0.8859 -0.099 0.8874 0.4588 0.0446 -0.085 0.0676 0.9941</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.107 0.037 0.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 0.013 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 0.012 0.023</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">-0.3123 0.9252 -0.2155 0.9123 0.3553 0.2036 -0.265 0.133 0.955</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 0.028 0.071</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 0.01 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 0.009 0.024</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">-0.1283 0.8784 -0.4604 0.7745 0.3787 0.5067 -0.6195 0.2915 0.7289</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 2.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 0.033 0.089</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 0.012 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 0.011 0.03</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.09 -0.6321 0.7697 0.9682 0.1257 0.2165 -0.2336 0.7647 0.6006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 9.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.128 0.456 0.672</vector3>
                     <vector3 dictRef="g:coupling.g">-0.403 0.163 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.376 0.152 0.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.7542 -0.6491 0.0997 0.6565 0.7419 -0.136 0.0143 0.168 0.9857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.639 0.229 0.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 0.082 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 0.076 0.137</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">-0.5077 0.854 0.1141 0.8605 0.5091 0.0183 0.0425 -0.1075 0.9933</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 0.075 0.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 0.027 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 0.025 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2698 0.9615 -0.0522 0.9421 0.2748 0.1923 -0.1992 -0.0027 0.98</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.241 0.053 0.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 0.019 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 0.018 0.063</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">-0.0137 0.8819 -0.4712 0.9183 0.1975 0.343 -0.3956 0.428 0.8126</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 1.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.363 0.076 0.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 0.027 0.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 0.025 0.096</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">0.5895 -0.4243 0.6874 0.4977 0.861 0.1047 -0.6363 0.2804 0.7187</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 0.0021 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.669 0.287 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.239 0.102 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.223 0.096 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.3729 -0.1051 0.9219 0.9279 0.0342 -0.3714 0.0075 0.9939 0.1103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 0.0017 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.089 0.899 1.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.745 0.321 0.425</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.697 0.3 0.397</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9756 0.0876 0.2014 -0.2104 0.1106 0.9713 -0.0629 0.99 -0.1263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 0.0037 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.138 0.493 0.645</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 0.176 0.23</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.38 0.164 0.215</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">0.7822 0.5169 0.3479 -0.432 0.8523 -0.2949 -0.4489 0.0804 0.8899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 0.0029 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.338 1.529 1.809</vector3>
                     <vector3 dictRef="g:coupling.g">-1.191 0.545 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.113 0.51 0.603</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8427 -0.1256 -0.5236 0.3708 -0.5697 0.7335 0.3904 0.8122 0.4335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0171 0.0077 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.292 1.031 1.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.818 0.368 0.45</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.765 0.344 0.421</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">0.8684 0.4666 -0.1676 -0.3128 0.7779 0.5449 0.3847 -0.4208 0.8215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.536 0.144 0.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 0.051 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 0.048 0.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.8124 -0.2873 -0.5074 0.5086 0.7746 0.3758 0.285 -0.5634 0.7755</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 2.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.534 0.021 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.19 0.008 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 0.007 0.171</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">0.8664 -0.0043 -0.4993 -0.1664 0.9403 -0.2969 0.4707 0.3404 0.814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 0.054 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 0.019 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 0.018 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.9217 0.3867 -0.0305 -0.3574 0.8772 0.3207 0.1508 -0.2847 0.9467</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.786 0.267 0.519</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 0.095 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.262 0.089 0.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6574 0.3266 0.6791 0.279 0.9427 -0.1832 0.7 -0.069 0.7108</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 0.031 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 0.011 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 0.01 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5756 0.6132 0.5409 0.6995 0.7119 -0.0626 0.4235 -0.3423 0.8387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.05 0.86 2.19</vector3>
                     <vector3 dictRef="g:coupling.g">-1.088 0.307 0.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.017 0.287 0.731</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">0.7468 -0.091 -0.6588 0.386 0.8659 0.3181 0.5415 -0.4919 0.6818</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -1.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.182 -0.016 0.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.006 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.005 0.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8794 0.2155 -0.4244 -0.1445 0.9705 0.1932 0.4535 -0.1086 0.8846</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.304 0.071 0.233</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 0.025 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 0.024 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4788 0.3593 0.801 0.5298 0.8458 -0.0627 0.7 -0.3944 0.5953</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -1.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.626 -0.032 0.657</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.011 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.011 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6359 0.0881 0.7667 0.2356 0.9682 0.0842 0.7349 -0.2342 0.6364</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -0.0 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.015 0.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.005 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.005 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.681 -0.311 0.6629 0.4945 0.8631 -0.1031 -0.5401 0.398 0.7415</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 3.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.092 0.043 0.049</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 0.015 0.018</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 0.014 0.016</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7629 0.1299 0.6333 -0.225 0.9717 0.0717 -0.606 -0.1972 0.7706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 5.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.147 0.066 0.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 0.024 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 0.022 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7239 -0.121 0.6793 0.3033 0.9401 -0.1557 -0.6197 0.3187 0.7172</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 2.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 0.024 0.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 0.008 0.009</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 0.008 0.009</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5176 -0.3334 0.788 0.7624 0.5977 -0.2479 -0.3883 0.7291 0.5636</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 3.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.36 0.168 0.193</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 0.06 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 0.056 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">0.7238 -0.4363 0.5345 0.5278 0.8491 -0.0217 -0.4444 0.2978 0.8449</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.277 0.127 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 0.045 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.092 0.042 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.6491 0.0878 0.7556 0.2328 0.9227 -0.3073 0.7242 -0.3753 -0.5785</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 0.031 0.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 0.011 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 0.01 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.864 0.2856 0.4148 -0.4278 0.8506 0.3056 -0.2656 -0.4414 0.8571</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 4.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.414 0.188 0.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 0.067 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 0.063 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6271 0.3625 0.6894 -0.6421 0.7416 0.1942 -0.4409 -0.5645 0.6979</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 6.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.758 0.338 0.42</vector3>
                     <vector3 dictRef="g:coupling.g">-0.27 0.121 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.253 0.113 0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">0.8403 -0.0859 0.5353 0.0752 0.9963 0.0418 -0.537 0.0051 0.8436</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 0.071 0.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 0.025 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 0.024 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">0.6668 -0.1409 0.7318 0.4507 0.8583 -0.2454 -0.5936 0.4934 0.6358</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 1.0E-4 1.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 0.062 0.067</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 0.022 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 0.021 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">0.7075 0.2669 0.6543 -0.4457 0.8871 0.1201 -0.5484 -0.3766 0.7466</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 0.077 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 0.027 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 0.026 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.5193 0.1546 0.8405 0.8448 -0.241 -0.4777 0.1288 0.9581 -0.2558</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 2.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.235 0.113 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 0.04 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 0.038 0.041</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">0.8514 -0.1694 0.4964 -0.4473 0.2596 0.8559 0.2738 0.9507 -0.1453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 9.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 0.033 0.034</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 0.012 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 0.011 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT600248.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May 21 01:59:25 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                            dictRef="x:x"
                            size="71">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 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 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="71">0 0 0 0 0 0 0 0 1 1 1 1 2 1 0 0 0 1 1 0 1 1 0 1 0 1 1 0 1 2 1 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 2 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="71">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 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 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "3a-implpl-p67-enx-180_wB97XD_6-31plGdp_CPCM-CCl3_ener_opt_freq.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="76">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 13 15 15 17 17 17 20 20 20 23 23 25 25 28 28 30 30 32 32 32 33 33 34 34 35 35 36 36 37 43 43 43 45 45 47 47 48 48 49 49 50 50 52 52 54 58 58 58 58 59 59 59 59 60 60 60 63 63 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 6 13 3 8 4 9 5 10 6 11 12 8 13 14 23 28 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 45 33 37 38 34 43 35 39 36 40 37 41 42 44 45 70 46 47 48 49 50 51 52 53 54 55 54 56 57 60 61 62 70 63 64 65 70 63 66 67 68 69 71</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="76">1.4274 1.4001 1.3803 1.4125 1.4232 1.377 1.084 1.4136 1.0841 1.3827 1.0846 1.0805 1.4888 1.4538 1.0937 1.6046 1.3873 1.3979 1.2149 1.5073 1.0965 1.0896 1.5471 1.0921 1.0918 1.5517 1.0947 1.4753 1.0854 1.0847 1.087 1.3291 1.0127 1.4567 1.3989 1.3939 1.0871 1.3996 1.5139 1.3908 1.0857 1.3947 1.0845 1.392 1.0847 1.0847 1.0935 1.5647 1.5055 1.0943 1.5209 1.398 1.3978 1.3939 1.0868 1.3913 1.0851 1.3923 1.0846 1.3945 1.0848 1.0847 1.5171 1.0916 1.0879 1.5238 1.5268 1.0892 1.0887 1.5327 1.5277 1.0941 1.0905 1.0904 1.0933 1.0252</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="138">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 8 13 13 14 2 2 7 1 1 7 13 13 16 15 15 15 18 18 19 17 17 17 21 21 22 7 7 7 20 20 24 23 23 26 8 8 29 28 28 31 33 33 37 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 33 33 33 44 44 45 30 30 30 43 43 46 45 45 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 60 60 60 61 61 62 63 63 63 64 64 65 58 58 58 63 63 66 59 59 59 60 60 68 43 43 43 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 13 13 13 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 43 43 43 43 43 43 45 45 45 45 45 45 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63 63 63 63 63 70 70 70 70 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">6 13 13 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 23 14 23 23 7 28 28 7 15 15 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 20 24 25 24 25 25 26 27 27 29 30 30 31 45 45 37 38 38 34 43 43 35 39 39 36 40 40 37 41 41 36 42 42 44 45 70 45 70 70 43 46 47 46 47 47 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 61 62 70 62 70 70 64 65 70 65 70 70 63 66 67 66 67 67 60 68 69 68 69 69 58 59 71 59 71 71</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="138">121.8069 109.2964 128.8958 119.1267 107.5427 133.3285 118.9242 122.4493 118.6002 120.8663 119.7366 119.3948 122.0251 118.9726 119.0013 117.241 120.7885 121.9704 103.631 112.8021 114.8922 111.3946 107.0526 106.9664 107.7634 131.0231 121.2061 109.7619 126.7584 119.8078 121.824 112.6234 125.5525 107.2921 107.7175 113.1249 107.1341 110.1355 111.1769 109.0784 108.2553 114.299 106.7963 108.7129 109.4371 106.7819 104.7146 111.2491 110.2259 113.7028 109.7581 121.025 120.7273 118.1252 119.0135 125.3003 115.6838 119.0964 123.8129 116.745 120.5104 119.9842 119.5047 119.1979 118.1145 122.6403 120.2123 121.0043 118.7833 120.2742 119.5563 120.1689 119.8861 120.0008 120.1107 119.9054 119.6873 120.4045 108.5836 113.0459 112.3912 107.1041 104.8461 110.382 106.0052 107.0581 112.4393 107.7541 114.9172 108.3074 119.0635 121.7717 119.1646 120.563 120.23 119.1704 120.2486 120.4211 119.3303 119.8953 119.7462 120.3487 120.2887 119.5951 120.1163 119.807 120.1023 120.0836 111.53 115.5956 104.028 109.328 106.9065 108.9681 111.9375 113.5384 105.5597 109.2905 107.2315 109.0004 102.4109 110.8509 110.8756 111.2687 113.0948 108.2947 103.587 110.8027 110.3936 113.3633 110.3923 108.2648 113.4707 113.9503 107.7525 106.3987 107.6305 107.3161</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="224">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="224">6 6 13 13 2 2 13 13 2 2 6 6 1 1 8 8 1 1 3 3 2 2 9 9 3 3 10 10 4 4 11 11 13 13 14 14 23 23 8 8 14 14 23 23 8 8 8 13 13 13 14 14 14 2 2 7 7 1 1 7 7 13 13 13 16 16 16 15 15 15 18 18 18 19 19 19 17 17 17 21 21 21 22 22 22 7 7 20 20 24 24 8 8 29 29 28 28 28 31 31 31 37 37 38 38 33 33 38 38 32 32 43 43 32 32 32 34 34 34 33 33 39 39 34 34 40 40 35 35 41 41 33 33 33 44 44 44 70 70 70 33 33 33 44 44 44 45 45 45 30 30 43 43 46 46 45 45 49 49 45 45 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 61 61 61 62 62 62 70 70 70 60 60 60 61 61 61 62 62 62 64 64 64 65 65 65 70 70 70 63 63 63 64 64 64 65 65 65 58 58 58 66 66 66 67 67 67</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="224">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 45 45 45 45 45 45 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="224">2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 28 28 28 28 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 30 30 30 30 45 45 45 45 45 45 33 33 33 33 37 37 37 37 34 34 34 34 43 43 43 43 43 43 35 35 35 35 36 36 36 36 37 37 37 37 45 45 45 45 45 45 45 45 45 70 70 70 70 70 70 70 70 70 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 60 60 60 60 60 60 60 60 60 70 70 70 70 70 70 70 70 70 63 63 63 63 63 63 63 63 63 70 70 70 70 70 70 70 70 70 63 63 63 63 63 63 63 63 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="224">3 8 3 8 5 12 5 12 7 15 7 15 4 9 4 9 7 28 7 28 5 10 5 10 6 11 6 11 1 12 1 12 2 28 2 28 2 28 1 15 1 15 1 15 20 24 25 20 24 25 20 24 25 29 30 29 30 16 17 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 24 25 7 24 25 7 24 25 26 27 26 27 26 27 31 45 31 45 43 46 47 43 46 47 34 43 34 43 36 42 36 42 35 39 35 39 44 45 70 44 45 70 36 40 36 40 37 41 37 41 32 42 32 42 30 46 47 30 46 47 30 46 47 58 59 71 58 59 71 58 59 71 48 49 48 49 48 49 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 63 66 67 63 66 67 63 66 67 43 59 71 43 59 71 43 59 71 60 68 69 60 68 69 60 68 69 43 58 71 43 58 71 43 58 71 59 68 69 59 68 69 59 68 69</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="224">-1.1284 179.334 179.1958 -0.3419 0.4789 -179.4035 -179.9142 0.2034 -8.7287 -166.8006 171.6252 13.5533 0.9348 -177.1718 -179.6713 2.2222 8.9605 -172.049 -170.4843 8.5062 -0.1455 -179.5967 178.0347 -1.4165 -0.5214 179.8463 178.9316 -0.7007 0.345 -179.7741 179.9772 -0.1419 -13.6404 167.25 -134.2464 46.644 102.7942 -76.3154 13.6697 173.4996 135.2238 -64.9463 -108.161 51.6689 -176.7544 66.3386 -52.1594 -62.2929 -179.1999 62.302 57.2128 -59.6942 -178.1923 -176.3089 4.2877 2.5671 -176.8363 -18.8033 161.1533 -174.9099 5.0467 71.698 -173.254 -49.9691 -108.3473 6.7007 129.9856 -88.1555 155.9922 33.757 151.7895 35.9372 -86.298 33.1983 -82.6541 155.1108 20.5368 133.7311 -102.5437 142.6494 -104.1563 19.5688 -101.0506 12.1437 135.8689 -96.8686 79.0333 23.732 -160.3661 147.7109 -36.3871 0.0059 -173.0138 -179.4152 7.5651 -156.2012 -41.3766 77.4527 30.6282 145.4528 -95.7178 1.1976 -176.3691 -178.5011 3.9322 -0.8846 179.7169 178.8155 -0.583 -0.4552 179.697 176.996 -2.8518 -15.6296 103.071 -131.153 166.893 -74.4064 51.3695 -0.5985 179.6876 179.2527 -0.4612 0.9191 -179.6479 -179.3688 0.0643 -0.1787 179.2154 -179.6111 -0.217 -55.1736 -169.5213 69.6539 64.3818 -49.9659 -170.7907 177.9797 63.632 -57.1928 43.8033 165.7853 -75.2561 -73.9578 48.0242 166.9828 171.0135 -67.0046 51.954 -148.3919 31.8019 90.2239 -89.5823 -30.2973 149.8965 -177.722 4.4957 2.0893 -175.6929 178.2541 -1.6853 -1.552 178.5086 -1.0717 -179.9361 176.7338 -2.1306 0.0039 -179.9877 179.944 -0.0477 -0.4988 -179.5285 178.3586 -0.6711 1.0316 -179.9385 -178.9768 0.0531 74.9231 -166.3086 -45.9931 -159.3798 -40.6114 79.7041 -39.9622 78.8062 -160.8783 149.5807 23.4869 -91.2899 31.4622 -94.6317 150.5915 -86.5888 147.3174 32.5406 89.5987 -32.2885 -152.2175 -146.0743 92.0385 -27.8905 -26.7385 -148.6257 91.4453 -123.6651 2.1383 117.1284 116.8368 -117.3598 -2.3697 -1.3671 124.4363 -120.5736 41.3254 161.4851 -76.8593 -77.1481 43.0117 164.6673 160.6986 -79.1416 42.514</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="224">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="207">0.00059 0.00065 0.00160 0.00225 0.00247 0.00395 0.00481 0.00496 0.00541 0.00704 0.00854 0.01154 0.01182 0.01274 0.01328 0.01375 0.01527 0.01559 0.01601 0.01650 0.01700 0.01770 0.01817 0.01820 0.01830 0.01855 0.01901 0.01961 0.01970 0.02082 0.02217 0.02363 0.02385 0.02452 0.02502 0.02566 0.02603 0.02639 0.02682 0.02721 0.02743 0.02757 0.02804 0.02848 0.02880 0.02894 0.02907 0.02959 0.02972 0.03426 0.03886 0.03899 0.03911 0.04129 0.04156 0.04206 0.04326 0.04354 0.04394 0.04440 0.04626 0.04811 0.04860 0.04927 0.05066 0.05092 0.05326 0.05356 0.05802 0.05842 0.06066 0.06156 0.06213 0.06221 0.06467 0.06751 0.07049 0.07143 0.07302 0.07550 0.07975 0.09123 0.09879 0.09913 0.10233 0.10299 0.10599 0.11191 0.11200 0.11217 0.11494 0.11791 0.11891 0.12103 0.12209 0.12262 0.12369 0.12487 0.12539 0.12555 0.12775 0.12951 0.13184 0.13919 0.14284 0.14668 0.16525 0.16999 0.17474 0.17846 0.18128 0.18701 0.18919 0.19082 0.19153 0.19273 0.19309 0.19503 0.19590 0.19858 0.19976 0.20592 0.20812 0.21044 0.21343 0.21609 0.21807 0.22655 0.22987 0.23741 0.23830 0.24985 0.25495 0.25937 0.26768 0.26921 0.27930 0.28876 0.29086 0.29390 0.29437 0.29640 0.30480 0.31560 0.32162 0.32395 0.33143 0.33421 0.33597 0.33955 0.34187 0.34391 0.34442 0.34518 0.34534 0.34588 0.34759 0.34963 0.35167 0.35222 0.35452 0.35472 0.35505 0.35651 0.35713 0.35968 0.36158 0.36288 0.36381 0.36571 0.36762 0.36778 0.36826 0.36839 0.36850 0.36884 0.36971 0.36996 0.37018 0.37050 0.37055 0.37107 0.37500 0.37925 0.38692 0.39465 0.42138 0.42371 0.42744 0.42785 0.42989 0.43430 0.43594 0.45243 0.46072 0.48332 0.48482 0.48524 0.48689 0.48815 0.49151 0.52188 0.52260 0.52342 0.54121 0.60993 0.86437</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 75.76 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">0.00023054 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="438">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="76">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="223">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">6-31+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">71</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">71</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">71</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">-0.0741832117</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Chloroform</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">4.711300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.090627</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1782179 0.0675846 0.0602600</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="8">NBasis= 859 RedAO= T EigKep= 1.02D-06 NBF= 859</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 854 1.00D-06 EigRej= 7.26D-07 NBFU= 854</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= 846 846 846 846 846 MxSgAt= 71 MxSgA2= 71.</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">-1479.18017530159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.18017530153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</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">-1479.18017530</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.9046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.465449157788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.111433805643e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.297542269559e+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=  8589934592 LenX=  8588436791 LenY=  8587698051</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">0.9046</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    71.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     72 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=111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906)</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">22076 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integral symmetry not used.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 8589934592 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= 0 IDoP0=0 IntGTp=1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 216 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">213 vectors produced by pass 0 Test12= 1.85D-13 1.00D-09 XBig12= 4.66D+02 7.78D+00.</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">213 vectors produced by pass 1 Test12= 1.85D-13 1.00D-09 XBig12= 4.48D+01 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">213 vectors produced by pass 2 Test12= 1.85D-13 1.00D-09 XBig12= 2.05D+00 2.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">213 vectors produced by pass 3 Test12= 1.85D-13 1.00D-09 XBig12= 4.26D-02 1.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">213 vectors produced by pass 4 Test12= 1.85D-13 1.00D-09 XBig12= 7.19D-04 2.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">213 vectors produced by pass 5 Test12= 1.85D-13 1.00D-09 XBig12= 8.05D-06 1.88D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">210 vectors produced by pass 6 Test12= 1.85D-13 1.00D-09 XBig12= 7.24D-08 1.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 7 Test12= 1.85D-13 1.00D-09 XBig12= 6.78D-10 1.23D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 8 Test12= 1.85D-13 1.00D-09 XBig12= 5.74D-12 1.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 1.85D-13 1.00D-09 XBig12= 5.37D-14 1.15D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 10 Test12= 1.85D-13 1.00D-09 XBig12= 3.56D-16 1.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1638 with 216 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 536.45 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">613.316 46.094 509.325 76.373 -39.160 486.717</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">466.307 39.743 439.321 17.949 0.714 373.412</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="71">C C C C C C C C H H H H N H C O C H H C H H C H C H H C H N H C C C C C C H H H H H C H C H C C C C H C H C H H H C C C H H C H H H H H H N H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="71">13 13 13 13 13 13 13 13 1 1 1 1 14 1 13 17 13 1 1 13 1 1 13 1 13 1 1 13 1 14 1 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">-0.00226 0.00517 0.00096 0.00049 -0.00626 0.00677 0.06984 -0.00800 0.00048 0.00056 0.00168 -0.00048 -0.01357 -0.01168 0.00280 -0.00516 0.00020 0.00042 0.00003 0.00882 -0.00057 -0.00015 -0.04282 0.01147 0.06997 -0.01403 -0.01384 -0.00089 0.00260 -0.03266 0.00347 -0.00009 0.00018 -0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00135 0.00004 0.00520 -0.00227 -0.00964 -0.00041 0.00027 -0.00039 -0.00001 -0.00001 0.00002 -0.00006 -0.00007 -0.00003 -0.00001 0.00002 -0.00017 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00021 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">-1.27230 2.90595 0.54194 0.27385 -3.52142 3.80622 39.25522 -4.49607 1.06501 1.25925 3.75760 -1.06977 -2.19227 -26.10461 1.57252 1.56406 0.11293 0.93193 0.06359 4.95658 -1.27118 -0.34573 -24.06852 25.62370 39.32792 -31.36521 -30.93635 -0.49750 5.81269 -5.27649 7.75265 -0.04964 0.10108 -0.02394 0.00527 -0.00733 -0.01089 -0.08909 0.01384 0.00218 0.00031 0.00995 -0.75930 0.07974 2.92308 -5.07394 -5.42125 -0.23097 0.14947 -0.21965 -0.02102 -0.00362 0.04043 -0.03465 -0.14598 -0.05670 -0.01753 0.01055 -0.09322 -0.00401 -0.00513 -0.00461 -0.00633 0.00210 -0.00719 0.00030 -0.01963 0.00102 0.00114 -0.03317 -0.00667</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">-0.45399 1.03691 0.19338 0.09772 -1.25653 1.35815 14.00724 -1.60431 0.38002 0.44933 1.34080 -0.38172 -0.78226 -9.31477 0.56111 0.55809 0.04030 0.33254 0.02269 1.76863 -0.45359 -0.12337 -8.58825 9.14317 14.03318 -11.19189 -11.03886 -0.17752 2.07411 -1.88278 2.76634 -0.01771 0.03607 -0.00854 0.00188 -0.00262 -0.00389 -0.03179 0.00494 0.00078 0.00011 0.00355 -0.27094 0.02845 1.04303 -1.81051 -1.93444 -0.08242 0.05333 -0.07838 -0.00750 -0.00129 0.01443 -0.01236 -0.05209 -0.02023 -0.00626 0.00376 -0.03326 -0.00143 -0.00183 -0.00164 -0.00226 0.00075 -0.00257 0.00011 -0.00700 0.00036 0.00041 -0.01184 -0.00238</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="71">-0.42439 0.96932 0.18077 0.09135 -1.17462 1.26962 13.09413 -1.49973 0.35525 0.42004 1.25340 -0.35684 -0.73126 -8.70756 0.52453 0.52171 0.03767 0.31086 0.02121 1.65334 -0.42402 -0.11532 -8.02839 8.54715 13.11838 -10.46231 -10.31926 -0.16595 1.93890 -1.76005 2.58600 -0.01656 0.03372 -0.00799 0.00176 -0.00245 -0.00363 -0.02972 0.00461 0.00073 0.00010 0.00332 -0.25327 0.02660 0.97503 -1.69248 -1.80833 -0.07704 0.04986 -0.07327 -0.00701 -0.00121 0.01349 -0.01156 -0.04869 -0.01891 -0.00585 0.00352 -0.03110 -0.00134 -0.00171 -0.00154 -0.00211 0.00070 -0.00240 0.00010 -0.00655 0.00034 0.00038 -0.01106 -0.00223</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="71">0.042533 0.007867 0.006683 0.010347 0.028028 -0.011120 -0.014703 0.013612 -0.001286 0.001623 -0.003674 0.001039 0.027156 -0.003836 0.000402 0.046311 0.001359 0.000499 0.001387 -0.004880 -0.001369 -0.001627 0.017623 -0.007901 -0.071335 0.019790 0.029600 0.021237 -0.000113 0.105125 0.009272 0.000785 0.000334 -0.000131 0.000057 0.000138 0.000386 0.000853 -0.000496 -0.000030 0.000070 0.000204 -0.000050 0.000906 -0.007891 -0.002609 -0.009641 -0.002477 -0.002274 -0.000804 -0.001165 -0.000015 -0.000369 -0.000342 -0.000348 0.000318 0.000079 -0.000133 -0.000391 -0.000103 0.000056 -0.000150 -0.000059 -0.000485 -0.000145 -0.000157 -0.000040 -0.000076 0.000036 -0.001025 -0.000877</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="71">0.050560 0.022246 0.007503 0.015052 0.040639 -0.016820 -0.023582 0.075901 -0.002599 -0.002748 0.001377 -0.002300 0.075841 -0.002626 -0.006194 -0.004467 0.000191 -0.000402 0.000158 0.014101 0.005396 0.004957 0.047351 0.010853 -0.205223 -0.041871 0.000194 0.051259 -0.008918 0.100967 -0.020292 -0.000921 -0.000808 -0.000530 -0.000563 -0.000592 -0.000609 -0.000095 -0.000247 -0.000341 -0.000410 -0.000425 0.000912 0.002161 0.004692 0.000432 0.008425 0.000298 0.000979 0.000466 0.000244 0.000063 -0.000852 0.000258 0.000104 -0.000002 -0.000003 0.000229 0.000469 0.000171 0.000229 0.000097 0.000231 0.000274 0.000412 0.000130 0.000112 0.000114 0.000212 0.000808 0.000579</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="71">-0.093093 -0.030113 -0.014186 -0.025399 -0.068667 0.027940 0.038285 -0.089512 0.003885 0.001126 0.002298 0.001262 -0.102997 0.006461 0.005792 -0.041844 -0.001550 -0.000097 -0.001545 -0.009221 -0.004027 -0.003330 -0.064974 -0.002952 0.276558 0.022081 -0.029794 -0.072496 0.009031 -0.206092 0.011020 0.000136 0.000474 0.000661 0.000506 0.000454 0.000222 -0.000758 0.000743 0.000371 0.000340 0.000221 -0.000862 -0.003068 0.003200 0.002177 0.001216 0.002179 0.001295 0.000338 0.000921 -0.000047 0.001221 0.000084 0.000244 -0.000316 -0.000076 -0.000096 -0.000078 -0.000067 -0.000285 0.000053 -0.000172 0.000210 -0.000268 0.000027 -0.000072 -0.000039 -0.000248 0.000217 0.000298</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="71">0.021403 0.009504 0.001658 0.005260 0.017541 -0.005752 0.002858 0.037122 0.000676 0.003129 -0.006934 -0.001560 0.040380 0.000463 0.001941 0.043437 -0.004059 -0.001209 -0.001944 -0.008076 -0.008132 -0.001504 -0.009622 0.004074 0.338749 0.043329 -0.048621 0.057695 -0.012585 0.137524 -0.014790 0.000205 0.001280 0.001043 0.000428 0.000261 0.000055 -0.000241 0.000798 0.000286 0.000143 -0.000057 0.001656 0.000224 -0.001110 -0.003706 0.003166 -0.002354 0.000377 0.000099 -0.000724 0.000301 0.002226 -0.000339 -0.000148 -0.000165 -0.000067 0.000202 -0.000144 0.000045 0.000157 0.000233 -0.000048 -0.000270 -0.000428 0.000030 0.000031 -0.000081 -0.000050 0.000382 0.000272</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="71">0.055228 0.028218 0.006921 0.016171 0.054303 -0.020845 -0.036831 0.112203 -0.001508 -0.001081 -0.000435 -0.002397 0.114084 -0.005155 -0.007682 0.051755 -0.001657 -0.001266 -0.000421 -0.003971 0.002953 -0.000487 0.036679 0.004454 -0.556728 0.036759 -0.001554 0.102190 0.007119 0.243589 0.009956 -0.000077 -0.000767 -0.000576 -0.000069 -0.000144 -0.000256 0.000149 -0.000118 0.000049 -0.000057 -0.000133 -0.003211 -0.001924 -0.002379 -0.002692 0.011217 0.001322 0.002514 0.000987 0.000123 0.001175 0.003167 0.001196 0.000384 0.000965 0.000470 -0.000473 -0.000819 -0.000274 -0.000414 -0.000309 -0.000365 -0.000420 -0.000935 -0.000197 -0.000178 -0.000215 -0.000286 -0.001099 -0.000694</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="71">-0.047422 -0.026593 -0.006405 -0.012905 -0.043245 0.011524 -0.004876 -0.067283 -0.000067 0.001512 -0.003923 -0.000007 -0.065443 0.006458 0.000324 -0.090348 0.003301 0.002079 0.000952 0.006409 -0.004998 0.001576 0.035773 0.013531 -0.464865 0.005344 -0.039992 -0.085892 0.001827 -0.252052 0.004290 0.001226 0.001507 0.000571 0.000110 0.000228 0.000555 0.001631 0.000162 -0.000091 0.000027 0.000480 0.002221 0.000602 -0.000356 -0.001602 -0.001025 -0.000241 -0.002203 0.000155 -0.000104 -0.000402 -0.003147 -0.000607 0.000035 -0.000624 -0.000110 0.000221 -0.000148 0.000048 0.000279 0.000188 -0.000043 -0.000160 -0.000574 0.000019 0.000039 -0.000084 -0.000089 0.000214 0.000125</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">-0.3277 0.2793 0.9026 0.7312 -0.5299 0.4295 0.5982 0.8007 -0.0305</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1278 0.0595 0.0684</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.152 7.979 9.173</vector3>
                     <vector3 dictRef="g:coupling.g">-6.12 2.847 3.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.721 2.661 3.06</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">-0.4261 0.34 0.8384 0.8922 0.3113 0.3272 -0.1497 0.8874 -0.436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0552 0.0215 0.0337</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.413 2.889 4.523</vector3>
                     <vector3 dictRef="g:coupling.g">-2.645 1.031 1.614</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.473 0.964 1.509</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">-0.2771 0.2511 0.9275 0.9032 0.3975 0.1622 -0.3279 0.8826 -0.3369</matrix>
                     <vector3 dictRef="g:coupling.au">-0.018 0.0087 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.414 1.161 1.252</vector3>
                     <vector3 dictRef="g:coupling.g">-0.861 0.414 0.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.805 0.387 0.418</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">-0.3478 0.2659 0.8991 0.9165 -0.1055 0.3858 0.1974 0.9582 -0.207</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0355 0.0165 0.0189</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.76 2.221 2.539</vector3>
                     <vector3 dictRef="g:coupling.g">-1.698 0.792 0.906</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.588 0.741 0.847</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3875 0.3 0.8717 0.8846 0.3871 0.2601 -0.2594 0.8719 -0.4154</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1077 0.0517 0.056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.451 6.933 7.518</vector3>
                     <vector3 dictRef="g:coupling.g">-5.157 2.474 2.682</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.82 2.313 2.508</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">0.7897 0.5795 0.2013 -0.4734 0.7844 -0.4008 -0.3902 0.2212 0.8938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0207 -0.0192 0.0399</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.772 -2.581 5.353</vector3>
                     <vector3 dictRef="g:coupling.g">-0.989 -0.921 1.91</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.925 -0.861 1.786</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">0.8904 -0.0331 0.454 -0.0021 0.997 0.0768 -0.4552 -0.0694 0.8877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0336 -0.024 0.0576</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.507 -3.216 7.723</vector3>
                     <vector3 dictRef="g:coupling.g">-1.608 -1.147 2.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.504 -1.073 2.576</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">-0.5131 0.283 0.8103 0.8497 0.3011 0.4329 -0.1215 0.9106 -0.395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1841 0.0839 0.1001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.699 11.262 13.437</vector3>
                     <vector3 dictRef="g:coupling.g">-8.813 4.019 4.794</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.239 3.757 4.482</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">-0.448 0.8895 -0.0904 0.854 0.4556 0.251 -0.2644 -0.0352 0.9638</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0014 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.565 -0.731 2.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.558 -0.261 0.819</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.522 -0.244 0.766</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">-0.4504 0.8441 -0.2907 0.0018 0.3265 0.9452 0.8928 0.4252 -0.1486</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.635 0.878 1.757</vector3>
                     <vector3 dictRef="g:coupling.g">-0.94 0.313 0.627</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.879 0.293 0.586</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.7702 0.5939 0.2327 -0.4685 0.2791 0.8382 -0.4329 0.7546 -0.4932</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0092 0.0012 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.884 0.659 4.225</vector3>
                     <vector3 dictRef="g:coupling.g">-1.743 0.235 1.508</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.629 0.22 1.409</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">0.4612 0.8507 0.2521 0.5345 -0.4932 0.6864 0.7082 -0.1819 -0.6822</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -6.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.68 -0.32 2.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.599 -0.114 0.714</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.56 -0.107 0.667</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4844 0.2765 0.83 0.7605 -0.3358 0.5557 0.4324 0.9004 -0.0476</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1914 0.0927 0.0987</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.381 3.575 3.806</vector3>
                     <vector3 dictRef="g:coupling.g">-2.634 1.276 1.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.462 1.192 1.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.6282 -0.6075 0.4861 0.7229 0.6867 -0.0761 -0.2876 0.3992 0.8706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0029 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.414 -1.522 5.936</vector3>
                     <vector3 dictRef="g:coupling.g">-1.575 -0.543 2.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.472 -0.508 1.98</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">-0.4974 0.8113 -0.3071 0.6433 0.5825 0.4969 -0.582 -0.0496 0.8117</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0038 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.007 -0.506 1.514</vector3>
                     <vector3 dictRef="g:coupling.g">-0.359 -0.181 0.54</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.336 -0.169 0.505</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">-0.341 0.5949 0.7279 0.3796 -0.6212 0.6855 0.86 0.5101 -0.014</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1399 0.0687 0.0712</vector3>
                     <vector3 dictRef="g:coupling.mhz">10.125 -4.97 -5.155</vector3>
                     <vector3 dictRef="g:coupling.g">3.613 -1.774 -1.839</vector3>
                     <vector3 dictRef="g:coupling.ten">3.377 -1.658 -1.719</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3199 0.715 -0.6216 0.6876 0.2762 0.6715 0.6518 -0.6422 -0.4033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0019 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.603 -0.253 0.857</vector3>
                     <vector3 dictRef="g:coupling.g">-0.215 -0.09 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.201 -0.085 0.286</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">0.0113 0.7357 -0.6772 0.8235 0.3774 0.4237 -0.5673 0.5625 0.6015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -7.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.246 -0.377 1.622</vector3>
                     <vector3 dictRef="g:coupling.g">-0.444 -0.134 0.579</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.415 -0.126 0.541</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1977 -0.5288 0.8254 0.5986 0.6016 0.5289 0.7763 -0.5986 -0.1976</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -9.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.096 -0.501 1.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.391 -0.179 0.57</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.366 -0.167 0.533</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4136 -0.0954 0.9055 0.8416 0.4195 -0.3402 -0.3474 0.9027 0.2538</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.0073 0.019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.571 -0.98 2.551</vector3>
                     <vector3 dictRef="g:coupling.g">-0.561 -0.35 0.91</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 -0.327 0.851</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.7312 0.6088 0.3079 -0.4412 0.0778 0.894 -0.5203 0.7895 -0.3255</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -0.0059 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.68 -3.158 6.838</vector3>
                     <vector3 dictRef="g:coupling.g">-1.313 -1.127 2.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.227 -1.053 2.281</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1183 -0.1589 0.9802 0.97 0.2297 -0.0798 -0.2124 0.9602 0.1813</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0019 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.944 -1.037 2.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.694 -0.37 1.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.649 -0.346 0.994</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">-0.3353 -0.2613 0.9051 0.9415 -0.1285 0.3117 0.0348 0.9567 0.2891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0889 0.0311 0.0578</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.928 4.17 7.758</vector3>
                     <vector3 dictRef="g:coupling.g">-4.256 1.488 2.768</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.979 1.391 2.588</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">-0.4669 -0.3858 0.7957 0.861 -0.4037 0.3095 0.2018 0.8296 0.5206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0121 -0.0082 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.47 -4.38 10.85</vector3>
                     <vector3 dictRef="g:coupling.g">-2.308 -1.563 3.872</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.158 -1.461 3.619</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">-0.016 0.8595 0.511 0.8471 -0.2599 0.4636 -0.5313 -0.4402 0.7238</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4879 -0.48 0.9679</vector3>
                     <vector3 dictRef="g:coupling.mhz">-65.472 -64.411 129.883</vector3>
                     <vector3 dictRef="g:coupling.g">-23.362 -22.983 46.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-21.839 -21.485 43.324</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.497 0.8537 0.1554 -0.4694 -0.4152 0.7793 0.7298 0.3144 0.6071</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0661 -0.0029 0.069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-35.281 -1.553 36.834</vector3>
                     <vector3 dictRef="g:coupling.g">-12.589 -0.554 13.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-11.769 -0.518 12.286</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">0.332 0.6431 0.69 -0.5938 -0.4259 0.6827 0.7329 -0.6364 0.2405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0678 -0.0035 0.0713</vector3>
                     <vector3 dictRef="g:coupling.mhz">-36.183 -1.862 38.045</vector3>
                     <vector3 dictRef="g:coupling.g">-12.911 -0.665 13.575</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.069 -0.621 12.691</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4969 0.4031 0.7685 0.784 -0.1712 0.5967 0.3721 0.899 -0.2309</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1836 0.0864 0.0972</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.64 11.596 13.044</vector3>
                     <vector3 dictRef="g:coupling.g">-8.792 4.138 4.654</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.219 3.868 4.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5945 0.7784 -0.2017 -0.5236 0.5652 0.6375 0.6102 -0.2734 0.7436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.019 0.0048 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.14 2.562 7.577</vector3>
                     <vector3 dictRef="g:coupling.g">-3.618 0.914 2.704</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.382 0.855 2.527</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4306 0.4424 0.7867 0.8948 0.0951 0.4363 0.1182 0.8918 -0.4367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4812 0.2385 0.2426</vector3>
                     <vector3 dictRef="g:coupling.mhz">-18.557 9.199 9.358</vector3>
                     <vector3 dictRef="g:coupling.g">-6.622 3.283 3.339</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.19 3.069 3.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4071 0.8908 -0.2017 -0.5191 0.4074 0.7514 0.7515 -0.2012 0.6283</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 0.0065 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.952 3.451 11.501</vector3>
                     <vector3 dictRef="g:coupling.g">-5.335 1.231 4.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.987 1.151 3.836</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.084 0.8332 -0.5466 0.9512 -0.0964 -0.2931 0.2969 0.5445 0.7844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 8.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 0.106 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 0.038 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 0.035 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4568 0.7461 -0.4844 0.8785 0.293 -0.3773 0.1396 0.5979 0.7893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 0.0011 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.345 0.146 0.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 0.052 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 0.049 0.066</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">-0.6105 0.7212 -0.3273 0.6626 0.6915 0.2877 -0.4338 0.0412 0.9001</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 7.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 0.095 0.129</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 0.034 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 0.032 0.043</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">-0.4531 0.8859 -0.099 0.8874 0.4588 0.0446 -0.085 0.0676 0.9941</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.107 0.037 0.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 0.013 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 0.012 0.023</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">-0.3123 0.9252 -0.2155 0.9123 0.3553 0.2036 -0.265 0.133 0.955</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 0.028 0.071</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 0.01 0.025</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 0.009 0.024</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">-0.1283 0.8784 -0.4604 0.7745 0.3787 0.5067 -0.6195 0.2915 0.7289</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 2.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 0.033 0.089</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 0.012 0.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 0.011 0.03</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.09 -0.6321 0.7697 0.9682 0.1257 0.2165 -0.2336 0.7647 0.6006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 9.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.128 0.456 0.672</vector3>
                     <vector3 dictRef="g:coupling.g">-0.403 0.163 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.376 0.152 0.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.7542 -0.6491 0.0997 0.6565 0.7419 -0.136 0.0143 0.168 0.9857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.639 0.229 0.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.228 0.082 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.213 0.076 0.137</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">-0.5077 0.854 0.1141 0.8605 0.5091 0.0183 0.0425 -0.1075 0.9933</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 0.075 0.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 0.027 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 0.025 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2698 0.9615 -0.0522 0.9421 0.2748 0.1923 -0.1992 -0.0027 0.98</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.241 0.053 0.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 0.019 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 0.018 0.063</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">-0.0137 0.8819 -0.4712 0.9183 0.1975 0.343 -0.3956 0.428 0.8126</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 1.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.363 0.076 0.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 0.027 0.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 0.025 0.096</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">0.5895 -0.4243 0.6874 0.4977 0.861 0.1047 -0.6363 0.2804 0.7187</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 0.0021 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.669 0.287 0.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.239 0.102 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.223 0.096 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.3729 -0.1051 0.9219 0.9279 0.0342 -0.3714 0.0075 0.9939 0.1103</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 0.0017 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.089 0.899 1.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.745 0.321 0.425</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.697 0.3 0.397</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9756 0.0876 0.2014 -0.2104 0.1106 0.9713 -0.0629 0.99 -0.1263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 0.0037 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.138 0.493 0.645</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 0.176 0.23</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.38 0.164 0.215</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">0.7822 0.5169 0.3479 -0.432 0.8523 -0.2949 -0.4489 0.0804 0.8899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 0.0029 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.338 1.529 1.809</vector3>
                     <vector3 dictRef="g:coupling.g">-1.191 0.545 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.113 0.51 0.603</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8427 -0.1256 -0.5236 0.3708 -0.5697 0.7335 0.3904 0.8122 0.4335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0171 0.0077 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.292 1.031 1.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.818 0.368 0.45</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.765 0.344 0.421</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">0.8684 0.4666 -0.1676 -0.3128 0.7779 0.5449 0.3847 -0.4208 0.8215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.536 0.144 0.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 0.051 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 0.048 0.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.8124 -0.2873 -0.5074 0.5086 0.7746 0.3758 0.285 -0.5634 0.7755</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 2.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.534 0.021 0.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.19 0.008 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 0.007 0.171</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">0.8664 -0.0043 -0.4993 -0.1664 0.9403 -0.2969 0.4707 0.3403 0.814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 0.054 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 0.019 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 0.018 0.044</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.9217 0.3867 -0.0305 -0.3574 0.8772 0.3207 0.1508 -0.2847 0.9467</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.786 0.267 0.519</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 0.095 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.262 0.089 0.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6574 0.3266 0.6791 0.279 0.9427 -0.1832 0.7 -0.069 0.7108</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 2.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.185 0.031 0.154</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 0.011 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 0.01 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5756 0.6132 0.5409 0.6995 0.7119 -0.0626 0.4235 -0.3423 0.8387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.05 0.86 2.19</vector3>
                     <vector3 dictRef="g:coupling.g">-1.088 0.307 0.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.017 0.287 0.731</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">0.7468 -0.091 -0.6588 0.386 0.8659 0.3181 0.5415 -0.4919 0.6818</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -1.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.182 -0.016 0.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.006 0.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.005 0.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8794 0.2155 -0.4244 -0.1445 0.9705 0.1932 0.4535 -0.1086 0.8846</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 1.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.304 0.071 0.233</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 0.025 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 0.024 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4788 0.3593 0.801 0.5298 0.8458 -0.0627 0.7 -0.3944 0.5953</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -1.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.626 -0.032 0.657</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.011 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.011 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6359 0.0881 0.7667 0.2356 0.9682 0.0842 0.7349 -0.2342 0.6364</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -0.0 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.015 0.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.005 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.005 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.681 -0.311 0.6629 0.4945 0.8631 -0.1031 -0.5401 0.398 0.7415</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 3.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.092 0.043 0.049</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 0.015 0.018</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 0.014 0.016</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7629 0.1299 0.6333 -0.225 0.9717 0.0717 -0.606 -0.1972 0.7706</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 5.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.147 0.066 0.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.052 0.024 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 0.022 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7239 -0.121 0.6793 0.3033 0.9401 -0.1557 -0.6197 0.3187 0.7172</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 2.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.049 0.024 0.026</vector3>
                     <vector3 dictRef="g:coupling.g">-0.018 0.008 0.009</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.016 0.008 0.009</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5176 -0.3334 0.788 0.7624 0.5977 -0.2479 -0.3883 0.7291 0.5636</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 3.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.36 0.168 0.193</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 0.06 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 0.056 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">0.7238 -0.4363 0.5345 0.5278 0.8491 -0.0217 -0.4444 0.2978 0.8449</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.277 0.127 0.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 0.045 0.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.092 0.042 0.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.6491 0.0878 0.7556 0.2328 0.9227 -0.3073 0.7242 -0.3753 -0.5785</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 2.0E-4 3.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.066 0.031 0.035</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 0.011 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 0.01 0.012</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.864 0.2856 0.4148 -0.4278 0.8506 0.3056 -0.2656 -0.4414 0.8571</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 4.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.414 0.188 0.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 0.067 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 0.063 0.075</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6271 0.3625 0.6894 -0.6421 0.7416 0.1942 -0.4409 -0.5645 0.6979</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 6.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.758 0.338 0.42</vector3>
                     <vector3 dictRef="g:coupling.g">-0.27 0.121 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.253 0.113 0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">0.8403 -0.0859 0.5353 0.0752 0.9963 0.0418 -0.537 0.0051 0.8436</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 0.071 0.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 0.025 0.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 0.024 0.027</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">0.6668 -0.1409 0.7318 0.4507 0.8583 -0.2454 -0.5936 0.4934 0.6358</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 1.0E-4 1.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.129 0.062 0.067</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 0.022 0.024</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 0.021 0.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">0.7075 0.2669 0.6543 -0.4457 0.8871 0.1201 -0.5484 -0.3766 0.7466</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 1.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.163 0.077 0.086</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 0.027 0.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 0.026 0.029</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.5193 0.1546 0.8405 0.8448 -0.241 -0.4777 0.1288 0.9581 -0.2558</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 2.0E-4 2.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.235 0.113 0.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 0.04 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 0.038 0.041</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">0.8514 -0.1694 0.4964 -0.4473 0.2596 0.8559 0.2738 0.9507 -0.1453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 9.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.067 0.033 0.034</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 0.012 0.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 0.011 0.011</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT233124S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May 21 06:05:13 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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2.84544 2.84659 2.85222 2.85987 2.86771 2.87163 2.88145 2.88970 2.89745 2.91069 2.91789 2.92171 2.92981 2.94073 2.95694 2.96206 2.96965 2.97531 2.98024 3.00151 3.01303 3.01717 3.03982 3.05776 3.06218 3.10137 3.10683 3.11703 3.12132 3.13683 3.15439 3.16230 3.18016 3.21061 3.24481 3.24656 3.25114 3.27211 3.32216 3.33029 3.33324 3.33670 3.33744 3.34547 3.36414 3.37598 3.37668 3.38028 3.38950 3.39858 3.40352 3.41455 3.43541 3.43804 3.44358 3.44827 3.49341 3.49521 3.50532 3.51256 3.53048 3.53954 3.56618 3.56728 3.57354 3.57637 3.58473 3.58604 3.59633 3.60836 3.61276 3.63803 3.64927 3.71831 3.90817 3.94885 3.95301 4.34283 4.38879 4.39633 4.41065 4.42330 4.45181 4.46069 4.47070 4.47787 4.47936 4.49707 4.51521 4.53001 4.53303 4.55602 4.56527 4.57244 4.58086 4.59119 4.61810 4.63309 4.63944 4.66162 4.69259 4.69993 4.72153 4.74119 4.76684 4.79472 4.83000 4.84383 4.91368 4.95136 4.95420 4.96252 5.03782</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.58661532e+01 -9.09437942e+00 -1.29109106e+01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.13315547e+02 4.60935400e+01 5.09324775e+02 7.63728324e+01 -3.91595556e+01 4.86716967e+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">-1.3565 -0.0002 0.0006 0.0008 5.4119 6.5042 14.9245 18.7336 21.6705</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="207">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="207">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="207">13.8795 18.5410 21.5797 33.1418 36.4058 51.1783 58.5355 62.6285 65.6188 75.2167 82.9644 101.3429 109.8823 112.9645 123.1339 134.2304 146.8752 181.2920 199.7726 215.1020 226.4862 232.3988 253.6766 257.1912 276.8942 288.0465 289.9058 309.2843 335.7516 341.8254 359.3873 399.4732 409.0511 418.4684 432.8931 436.1809 443.3255 465.3247 470.0910 493.5452 514.7969 536.4955 551.7304 554.6197 566.1808 572.8952 583.6917 596.6913 613.8166 626.9318 634.4805 635.9720 662.9319 670.5963 675.3768 703.7930 719.8838 726.4574 740.3516 758.2998 766.6981 772.8667 778.0865 785.5768 787.9950 803.5379 812.5731 822.5905 842.5500 846.4536 856.2157 873.3850 878.7261 885.1899 887.2455 892.5296 896.3201 943.4443 951.6710 961.6345 969.3724 975.1958 977.7878 983.8653 989.4294 993.2464 1008.9679 1012.1029 1023.7206 1024.0965 1026.0040 1027.8636 1035.0135 1039.2836 1045.5606 1046.5862 1055.5033 1062.5886 1066.3130 1067.1466 1073.9616 1085.6841 1112.8105 1118.6676 1129.1846 1135.1919 1136.9171 1148.3649 1166.7645 1174.2944 1195.9202 1196.7707 1197.5859 1210.1153 1214.4803 1217.8984 1220.9408 1222.6427 1228.2900 1230.6828 1242.3963 1262.3671 1264.3316 1271.3869 1273.8691 1284.1905 1289.5460 1297.9000 1309.8823 1333.9323 1345.8344 1347.6453 1350.2691 1355.4585 1365.3281 1369.6075 1372.0836 1377.4886 1378.8408 1382.9695 1384.1079 1393.1899 1398.5304 1402.7631 1406.4734 1410.0834 1420.2166 1429.6304 1455.6720 1470.3277 1481.3949 1485.4244 1493.1389 1504.8324 1505.6368 1507.3049 1510.7858 1511.3871 1516.7598 1530.3568 1531.0228 1548.8450 1552.3389 1563.9621 1625.3752 1663.9930 1666.3447 1667.6123 1684.9743 1686.2914 1698.7352 1812.7215 3081.3120 3092.3656 3102.4071 3106.8019 3107.8757 3108.3550 3116.3721 3122.8359 3132.5495 3144.5092 3158.5819 3174.4705 3177.8365 3179.8243 3181.3090 3206.0029 3207.9635 3215.5104 3217.9795 3218.1660 3219.8601 3221.9787 3228.8700 3229.8259 3230.5773 3237.3076 3237.4496 3238.0902 3246.3783 3246.9882 3249.1872 3289.7977 3290.3744 3467.6992 3624.2145</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="207">5.1129 4.8109 5.4384 4.3817 5.0510 3.5726 4.5522 3.8569 2.9319 4.6980 3.3783 3.0395 3.7867 3.9758 4.1692 2.9480 4.8372 4.2897 3.1578 3.5862 2.9787 1.7735 2.8286 3.6010 3.7115 3.7736 1.8651 3.6510 3.9703 3.5637 4.5248 3.1173 5.5935 2.9173 3.0056 3.3687 3.0763 4.1623 2.8970 3.4838 3.2228 3.4296 5.3413 3.3618 3.9243 2.2143 2.8038 3.0003 4.1960 3.4718 6.4071 6.1886 2.3336 2.3473 2.5860 4.1972 3.7491 1.7435 1.6297 3.1338 3.5722 1.7068 2.1539 2.4052 4.9528 2.5846 3.5337 3.2745 1.9113 1.7665 3.8375 1.3807 2.3725 2.0685 1.4385 1.3868 2.3421 1.8984 1.9512 1.6265 2.5152 1.5254 1.5780 1.5741 1.3453 1.9850 2.0959 1.4800 4.7211 4.3902 2.8249 1.5250 1.3390 1.3295 1.6400 2.1346 2.4428 2.7643 2.0878 2.2424 2.1359 1.9499 2.1123 1.8487 1.5742 2.4384 1.7373 2.5484 1.7612 2.1129 1.3546 1.1230 1.1426 1.3993 1.5731 1.5224 1.3805 1.4954 1.1761 1.4896 1.4221 1.7994 1.5254 1.5714 1.5192 1.2654 1.9085 1.2689 1.8221 1.6662 1.5468 1.6349 1.4834 1.8926 1.7319 2.0945 1.5211 1.6958 1.4563 1.5751 1.4375 1.4004 2.8445 1.3862 1.3899 1.3929 1.2741 3.2321 1.5431 1.3368 1.1348 1.1833 2.2883 1.3376 1.6174 1.3630 1.0898 1.4760 1.0969 2.2835 1.1320 2.2573 2.2454 3.6427 6.0393 5.6804 5.6359 5.7473 5.7540 5.6830 4.0592 11.8922 1.0696 1.0841 1.0680 1.0638 1.0696 1.0795 1.0869 1.0872 1.0640 1.0607 1.1054 1.1014 1.0519 1.1045 1.0975 1.0906 1.0913 1.1085 1.1025 1.0920 1.0937 1.0876 1.0906 1.0903 1.0885 1.0949 1.0946 1.0929 1.0995 1.0994 1.0976 1.0949 1.1199 1.0772 1.0765</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="207">0.0006 0.0010 0.0015 0.0028 0.0039 0.0055 0.0092 0.0089 0.0074 0.0157 0.0137 0.0184 0.0269 0.0299 0.0372 0.0313 0.0615 0.0831 0.0743 0.0978 0.0900 0.0564 0.1072 0.1403 0.1677 0.1845 0.0924 0.2058 0.2637 0.2453 0.3443 0.2931 0.5514 0.3010 0.3319 0.3776 0.3562 0.5310 0.3772 0.5000 0.5032 0.5816 0.9580 0.6093 0.7412 0.4282 0.5628 0.6294 0.9315 0.8040 1.5197 1.4748 0.6043 0.6219 0.6950 1.2249 1.1447 0.5421 0.5263 1.0617 1.2372 0.6007 0.7683 0.8745 1.8119 0.9832 1.3747 1.3055 0.7994 0.7457 1.6576 0.6205 1.0794 0.9550 0.6672 0.6509 1.1086 0.9956 1.0412 0.8862 1.3925 0.8547 0.8889 0.8978 0.7760 1.1538 1.2571 0.8932 2.9151 2.7128 1.7521 0.9493 0.8451 0.8461 1.0563 1.3776 1.6035 1.8389 1.3987 1.5046 1.4515 1.3542 1.5411 1.3631 1.1826 1.8513 1.3231 1.9801 1.4126 1.7166 1.1414 0.9477 0.9655 1.2073 1.3670 1.3305 1.2125 1.3171 1.0455 1.3293 1.2933 1.6895 1.4367 1.4965 1.4525 1.2295 1.8699 1.2594 1.8419 1.7468 1.6507 1.7495 1.5935 2.0487 1.9021 2.3148 1.6873 1.8958 1.6313 1.7750 1.6225 1.6015 3.2780 1.6071 1.6199 1.6318 1.5142 3.8921 1.9265 1.7028 1.4673 1.5383 3.0058 1.7847 2.1602 1.8245 1.4656 1.9865 1.4867 3.1509 1.5634 3.1904 3.1880 5.2497 9.4004 9.2668 9.2203 9.4168 9.6251 9.5213 6.9015 23.0238 5.9835 6.1079 6.0566 6.0500 6.0870 6.1452 6.2194 6.2467 6.1516 6.1794 6.4976 6.5396 6.2586 6.5799 6.5443 6.6045 6.6171 6.7525 6.7268 6.6634 6.6804 6.6520 6.6989 6.7015 6.6935 6.7608 6.7592 6.7513 6.8270 6.8292 6.8275 6.9820 7.1435 7.6320 8.3306</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="207">0.6739 3.5023 0.9539 0.4988 9.4025 0.1972 1.9556 0.6175 0.5785 1.2581 1.3280 2.2008 0.3842 0.4621 4.4334 1.7951 1.6831 3.0965 7.1069 5.7481 10.1820 2.8951 4.5571 10.5532 7.7025 3.0079 2.9843 7.4664 0.8255 18.5698 1.3084 4.8525 3.9986 1.4718 1.2683 16.0019 5.2418 11.8452 4.8245 30.5267 10.1995 11.2605 15.7016 4.4180 12.9338 11.1652 0.6292 4.0799 24.1001 37.3677 0.3027 0.5617 146.6452 44.6773 35.3343 5.7999 44.1301 181.5680 102.9227 7.9101 27.5739 80.3873 12.6285 22.1891 89.4519 70.4797 34.7565 2.8709 0.5538 39.6713 371.9390 3.4004 6.5054 10.0116 5.2301 0.5024 1.2853 22.1601 2.5896 1.0554 19.9975 36.5003 15.4743 3.2988 2.7779 38.6630 2.1978 2.6149 5.9014 7.1480 36.3029 5.4278 0.8353 0.1086 19.0008 31.3143 89.3639 16.0643 144.4962 5.1724 6.2258 34.6150 4.1949 3.7050 4.0796 47.4984 37.9554 130.9215 148.7469 71.8261 125.0874 1.6246 11.1693 108.2031 2.3770 56.5141 16.9131 6.5622 6.5363 18.3738 123.8700 7.2155 15.0875 22.0743 1.7962 3.7539 103.6598 11.9502 421.3518 30.3260 1.0503 9.1510 22.1260 9.1096 250.4327 4.0793 92.2952 27.3254 147.5287 53.5970 107.5138 130.8789 8.7907 34.0190 4.9189 34.4751 60.0744 474.3333 56.4156 86.4182 3.6689 24.1628 176.8650 14.2437 29.4960 22.5083 16.3128 6.6340 10.5099 525.1667 11.3956 8.5648 11.0322 43.2694 136.1680 382.4063 14.1440 45.6615 1.4804 2.4831 1248.0934 609.4977 5.4346 6.7363 13.3627 42.6722 25.3810 17.4101 1.6268 7.7986 6.0466 8.8266 11.8527 3.4133 7.3761 10.9339 7.6890 4.1618 10.5336 4.8719 4.0768 1.5266 5.9107 1.4571 3.5162 3.8029 1.6180 23.5756 9.4492 1.2206 9.5597 4.9523 9.3677 6.3113 1.1792 133.6812 411.8609</array>
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