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                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
               </bondArray>
               <formula concise="C35H55BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">586.1033699999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C31H46BN2.C4H9I/c1-20(2)19-32-31-33(29-25(21(3)4)13-11-14-26(29)22(5)6)17-18-34(31)30-27(23(7)8)15-12-16-28(30)24(9)10;1-4(2,3)5/h11-18,20-24,32H,19H2,1-10H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:87,91,42,43,52,53,62,63,72,73,37,28,35,36,27,26,18,17,82,85,41,51,61,71,33,34,25,24,32,23,15,22,16,21;3,7,11,2,1/E:(1,2)(3,4,5,6,7,8,9,10)(11,12)(13,14,15,16)(17,18)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(1,2,3)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;/rA:94nICCHHHCHHHCHHHC3NC3C3HHNBC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHCCCHHHHHHHCCCHHHHHHHCCCHHHHHHHCCCHHHHHHHHCHHCHCHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;s15;;s16s17;s17;s18;s15s17;s15;s21;s23;s23;s24;s25;s26s27;s26;s27;s28;s16;s32;s32;s33;s34;s35s36;s35;s36;s37;s33;s41;s41;s41;s42;s42;s42;s43;s43;s43;s34;s51;s51;s51;s52;s52;s52;s53;s53;s53;s25;s61;s61;s61;s62;s62;s62;s63;s63;s63;s24;s71;s71;s71;s72;s72;s72;s73;s73;s73;s22;s22;s82;s82;s82;s85;s85;s87;s87;s87;s85;s91;s91;s91;/rC:2.3474,-.4788,.6429;4.1208,-1.0359,.4386;4.5953,-1.3343,-1.0612;4.0031,-2.1365,-1.5405;4.5245,-.4307,-1.6983;5.686,-1.6535,-1.0038;5.2647,-.0412,.9338;5.2305,.9269,.4005;5.1878,.1755,2.0161;6.2577,-.544,.7319;4.536,-2.3878,1.1729;4.4246,-2.324,2.2702;3.9318,-3.2559,.8308;5.6329,-2.5851,.9223;-.8376,.246,-.2759;-1.2672,-.7043,-1.2542;-.9957,1.1806,-2.3926;-1.3816,-.1003,-2.5049;-.9429,1.97,-3.1349;-1.733,-.6629,-3.371;-.6458,1.416,-1.0666;-.8486,.1437,1.1717;-.3182,2.7008,-.5548;.9096,3.2828,-.9004;-1.2554,3.365,.263;1.1863,4.572,-.4245;-.931,4.6418,.7307;.2771,5.2433,.3795;2.1301,5.0541,-.6859;-1.6261,5.1829,1.3628;.5086,6.2455,.7463;-1.8732,-1.9383,-.9264;-3.2301,-1.95,-.5482;-1.1056,-3.1096,-.9947;-3.811,-3.1781,-.2252;-1.7242,-4.3232,-.6631;-3.0592,-4.3532,-.2754;-4.8613,-3.2155,.083;-1.1671,-5.2547,-.7071;-3.5282,-5.3043,-.0142;-4.0544,-.6681,-.5094;-4.6336,-.4016,.8782;-5.1409,-.6933,-1.5898;-3.3862,.1691,-.7417;-3.8324,-.3251,1.6272;-5.1956,.5452,.8778;-5.3375,-1.1983,1.1986;-4.7055,-.8474,-2.5886;-5.867,-1.5022,-1.4118;-5.6939,.2586,-1.602;.3351,-3.0832,-1.4712;.4164,-3.4083,-2.9684;1.2598,-3.999,-.6581;.6914,-2.0501,-1.3417;-.1903,-2.7087,-3.5629;1.4549,-3.3428,-3.3279;.0481,-4.427,-3.1713;1.1806,-3.7744,.4163;1.0279,-5.0649,-.8117;2.3061,-3.8442,-.9723;-2.6102,2.7479,.5816;-3.5951,2.9943,-.5691;-3.1982,3.2116,1.9138;-2.4536,1.6632,.6666;-3.2124,2.5765,-1.5204;-4.5653,2.5084,-.3576;-3.7787,4.0631,-.7186;-2.4729,3.0866,2.7323;-3.5336,4.2635,1.8935;-4.0824,2.595,2.16;1.9207,2.5896,-1.8011;3.3588,2.6818,-1.2579;1.8637,3.1346,-3.2302;1.6557,1.5199,-1.8387;3.4053,2.3819,-.2011;4.0309,2.0388,-1.8467;3.7511,3.709,-1.3322;.8598,3.0404,-3.6686;2.13,4.2036,-3.2475;2.5687,2.6001,-3.8853;-.0917,1.0945,1.714;-.9808,-1.2195,2.044;-1.9734,-1.7058,1.8191;-.2319,-2.0218,1.7489;-.9007,-1.0404,3.576;-1.2446,-1.9782,4.0342;-1.8511,.0718,4.0379;-1.5362,1.0408,3.6357;-2.8751,-.1196,3.7075;-1.862,.139,5.1368;.5203,-.7887,4.0852;1.1968,-1.6073,3.7843;.9348,.153,3.6872;.5315,-.7369,5.1868;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=68_a_tBuI.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=68_a_tBuI.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 12 12 1 1 14 11 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1 12 1 1 12 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 0 0 1 1 2 3 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">1 2 2 2 3 3 3 4 5 7 7 7 8 11 11 11 13 15 15 15 16 16 17 17 17 18 21 22 22 23 23 24 24 25 25 26 26 27 27 28 32 32 33 33 34 34 35 35 36 36 37 41 41 41 42 42 42 43 43 43 51 51 51 52 52 52 53 53 53 61 61 61 62 62 62 63 63 63 71 71 71 72 72 72 73 73 73 82 82 82 85 85 85 87 87 87 91 91 91</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 3 7 11 4 5 6 60 76 8 9 10 75 12 13 14 60 16 21 22 18 32 18 19 21 20 23 81 82 24 25 26 71 27 61 28 29 28 30 31 33 34 35 41 36 51 37 38 37 39 40 42 43 44 45 46 47 48 49 50 52 53 54 55 56 57 58 59 60 62 63 64 65 66 67 68 69 70 72 73 74 75 76 77 78 79 80 83 84 85 86 87 91 88 89 90 92 93 94</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="99">1.8701 1.6011 1.5946 1.5935 1.1063 1.1078 1.1379 2.4737 2.5227 1.1058 1.1064 1.1312 2.4104 1.1047 1.1117 1.1423 2.4981 1.4299 1.4251 1.4513 1.3936 1.4133 1.3425 1.0849 1.3914 1.0909 1.4213 1.3307 1.6238 1.402 1.41 1.4018 1.5213 1.3979 1.5224 1.3869 1.0916 1.3945 1.0842 1.0921 1.4086 1.4021 1.3964 1.5246 1.4019 1.5177 1.3959 1.0953 1.3905 1.0863 1.0921 1.5271 1.5324 1.096 1.0995 1.1009 1.1103 1.1004 1.1015 1.101 1.5342 1.5346 1.1005 1.1005 1.1009 1.102 1.1004 1.1016 1.1033 1.5346 1.5282 1.0992 1.1073 1.1055 1.0947 1.1007 1.1043 1.1058 1.5401 1.5306 1.1027 1.0995 1.1009 1.1021 1.0996 1.1018 1.1009 1.128 1.1364 1.5445 1.099 1.5341 1.5303 1.0954 1.0929 1.101 1.1037 1.1032 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="183">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="183">1 1 1 3 3 7 2 2 2 4 4 5 3 3 2 2 2 8 8 9 7 2 2 2 12 12 13 11 16 16 21 15 15 18 18 18 19 16 16 17 15 15 17 15 15 81 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 16 16 33 32 32 35 32 32 36 33 33 37 34 34 37 35 35 36 33 33 33 42 42 43 41 41 41 45 45 46 41 41 41 48 48 49 34 34 34 52 52 53 51 51 51 55 55 56 51 51 51 58 58 59 4 4 13 25 25 25 62 62 63 61 61 61 65 65 66 61 61 61 68 68 69 24 24 24 72 72 73 71 71 71 75 75 76 71 71 71 78 78 79 8 5 22 22 22 83 83 84 82 82 82 86 86 87 85 85 85 88 88 89 85 85 85 92 92 93</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="183">2 2 2 2 2 2 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 11 11 11 11 11 11 13 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 51 51 51 51 51 51 52 52 52 52 52 52 53 53 53 53 53 53 60 60 60 61 61 61 61 61 61 62 62 62 62 62 62 63 63 63 63 63 63 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 75 76 82 82 82 82 82 82 85 85 85 85 85 85 87 87 87 87 87 87 91 91 91 91 91 91</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="183">3 7 11 7 11 11 4 5 6 5 6 6 60 76 8 9 10 9 10 10 75 12 13 14 13 14 14 60 21 22 22 18 32 32 19 21 21 17 20 20 17 23 23 81 82 82 24 25 25 26 71 71 27 61 61 28 29 29 28 30 30 27 31 31 33 34 34 35 41 41 36 51 51 37 38 38 37 39 39 36 40 40 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 13 53 53 62 63 64 63 64 64 65 66 67 66 67 67 68 69 70 69 70 70 72 73 74 73 74 74 75 76 77 76 77 77 78 79 80 79 80 80 72 72 83 84 85 84 85 85 86 87 91 87 91 91 88 89 90 89 90 90 92 93 94 93 94 94</array>
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                               dictRef="g:deriv"
                               size="266">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">873</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">833</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1402</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">5461.5626063196</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">94</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 65 out of a maximum of 558</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="276">0.00031 0.00050 0.00059 0.00124 0.00130 0.00176 0.00227 0.00286 0.00298 0.00309 0.00316 0.00341 0.00347 0.00363 0.00368 0.00400 0.00409 0.00422 0.00505 0.00550 0.00589 0.00657 0.00751 0.00904 0.00949 0.01155 0.01206 0.01296 0.01426 0.01463 0.01538 0.01565 0.01727 0.01818 0.01871 0.01908 0.02126 0.02136 0.02139 0.02140 0.02156 0.02162 0.02179 0.02182 0.02208 0.02226 0.02230 0.02384 0.02432 0.02495 0.02723 0.02932 0.03164 0.03357 0.03450 0.03483 0.03635 0.03725 0.03919 0.03970 0.04009 0.04089 0.04254 0.04463 0.04598 0.04686 0.04723 0.04784 0.04903 0.04934 0.04972 0.05014 0.05076 0.05216 0.05279 0.05399 0.05413 0.05418 0.05426 0.05441 0.05442 0.05469 0.05474 0.05510 0.05529 0.05534 0.05550 0.05557 0.05574 0.05590 0.05652 0.05684 0.05720 0.05797 0.05845 0.05908 0.06151 0.06206 0.06630 0.07612 0.07895 0.08060 0.08442 0.08691 0.08776 0.09031 0.09338 0.09850 0.10624 0.11167 0.11369 0.11578 0.11759 0.12404 0.12673 0.12920 0.13769 0.14393 0.14904 0.15440 0.15693 0.15772 0.15878 0.15962 0.15974 0.15988 0.15992 0.15997 0.15999 0.15999 0.16000 0.16001 0.16001 0.16002 0.16004 0.16005 0.16005 0.16008 0.16010 0.16018 0.16020 0.16022 0.16031 0.16044 0.16058 0.16059 0.16079 0.16097 0.16127 0.16153 0.16187 0.16231 0.16486 0.16987 0.17104 0.17376 0.17507 0.17882 0.18334 0.18473 0.18921 0.19123 0.19484 0.19758 0.21097 0.21573 0.22101 0.22150 0.22325 0.22507 0.22725 0.23045 0.23411 0.23561 0.23784 0.24055 0.24825 0.24908 0.25060 0.25594 0.25928 0.26311 0.26804 0.28284 0.28675 0.28769 0.28948 0.29032 0.29135 0.29178 0.29301 0.29445 0.29477 0.29569 0.29643 0.29741 0.29899 0.29982 0.30102 0.30161 0.30321 0.30687 0.30792 0.31172 0.31696 0.32484 0.32601 0.32827 0.32888 0.33000 0.33010 0.33065 0.33112 0.33178 0.33223 0.33255 0.33331 0.33374 0.33395 0.33422 0.33456 0.33460 0.33485 0.33495 0.33533 0.33545 0.33572 0.33579 0.33587 0.33591 0.33601 0.33625 0.33637 0.33649 0.33747 0.33786 0.33804 0.33842 0.34012 0.34101 0.34200 0.34213 0.34276 0.34334 0.34506 0.34567 0.34570 0.34677 0.34701 0.34800 0.35250 0.35488 0.35543 0.35841 0.36452 0.37815 0.39639 0.40146 0.41807 0.42498 0.43004 0.43150 0.43810 0.44724 0.45254 0.45623 0.45942 0.46095 0.46396 0.46673 0.47218 0.47604 0.48909 0.53584 0.55205 0.77254</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.34738662e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="548">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000019 0.000002 0.001475 0.000242</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.039523e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">1 2 2 2 3 3 3 4 5 7 7 7 8 11 11 11 13 15 15 15 16 16 17 17 17 18 21 22 22 23 23 24 24 25 25 26 26 27 27 28 32 32 33 33 34 34 35 35 36 36 37 41 41 41 42 42 42 43 43 43 51 51 51 52 52 52 53 53 53 61 61 61 62 62 62 63 63 63 71 71 71 72 72 72 73 73 73 82 82 82 85 85 85 87 87 87 91 91 91</array>
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                               size="265">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.1188797428</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C35H55BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
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                                 id="a1"
                                 x3="2.340164"
                                 y3="-0.532527"
                                 z3="0.643417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.101005"
                                 y3="-1.128568"
                                 z3="0.439764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.56951"
                                 y3="-1.436786"
                                 z3="-1.059962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="3.959992"
                                 y3="-2.225469"
                                 z3="-1.539878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="4.519025"
                                 y3="-0.531595"
                                 z3="-1.696644">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="5.652866"
                                 y3="-1.779979"
                                 z3="-1.002086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.266255"
                                 y3="-0.159624"
                                 z3="0.93596">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="5.253692"
                                 y3="0.809267"
                                 z3="0.403068">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.193571"
                                 y3="0.058247"
                                 z3="2.018298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="6.248058"
                                 y3="-0.684115"
                                 z3="0.734406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.48583"
                                 y3="-2.489662"
                                 z3="1.173704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.375303"
                                 y3="-2.423882"
                                 z3="2.270912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.862784"
                                 y3="-3.344109"
                                 z3="0.830897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="5.578191"
                                 y3="-2.711057"
                                 z3="0.923593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.827558"
                                 y3="0.262768"
                                 z3="-0.276729">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.277513"
                                 y3="-0.677399"
                                 z3="-1.255664">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.963903"
                                 y3="1.201495"
                                 z3="-2.393085">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.377859"
                                 y3="-0.070538"
                                 z3="-2.506154">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.893249"
                                 y3="1.989909"
                                 z3="-3.134998">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.741174"
                                 y3="-0.624784"
                                 z3="-3.372701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-0.609579"
                                 y3="1.428538"
                                 z3="-1.066823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a22"
                                 x3="-0.8416"
                                 y3="0.160142"
                                 z3="1.170858">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.253921"
                                 y3="2.705631"
                                 z3="-0.554314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.986556"
                                 y3="3.260517"
                                 z3="-0.898982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.176641"
                                 y3="3.389966"
                                 z3="0.263284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.29141"
                                 y3="4.543115"
                                 z3="-0.422377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.824359"
                                 y3="4.659113"
                                 z3="0.731712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.396897"
                                 y3="5.23392"
                                 z3="0.381405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.245786"
                                 y3="5.004322"
                                 z3="-0.683065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.507677"
                                 y3="5.215135"
                                 z3="1.363697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.650277"
                                 y3="6.230668"
                                 z3="0.748813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.910821"
                                 y3="-1.897854"
                                 z3="-0.928758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.26779"
                                 y3="-1.87975"
                                 z3="-0.55124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.169235"
                                 y3="-3.085771"
                                 z3="-0.997133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.875811"
                                 y3="-3.094853"
                                 z3="-0.229018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.814624"
                                 y3="-4.285542"
                                 z3="-0.666398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-3.150166"
                                 y3="-4.286254"
                                 z3="-0.27939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.926909"
                                 y3="-3.109157"
                                 z3="0.078626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.278258"
                                 y3="-5.229139"
                                 z3="-0.710512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.640215"
                                 y3="-5.226841"
                                 z3="-0.018791">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.063606"
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                                 z3="-0.512285">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-4.637562"
                                 y3="-0.301303"
                                 z3="0.875156">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.149852"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-3.376958"
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                           </atom>
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                           </atom>
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                           <atom elementType="H"
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                                 x3="-4.717442"
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                           <atom elementType="H"
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                                 x3="-5.893776"
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                           <atom elementType="H"
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.271937"
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2.90679 2.93588 2.93708 2.93927 2.95090 2.95736 2.96000 2.96517 2.97803 2.98057 2.98088 2.98480 2.98679 2.99630 2.99775 2.99959 3.01131 3.01537 3.01674 3.02421 3.02842 3.02907 3.03420 3.03679 3.04425 3.04788 3.05076 3.05692 3.07573 3.09100 3.09472 3.10722 3.10899 3.11275 3.11542 3.11850 3.12403 3.12647 3.12761 3.13285 3.13858 3.14833 3.15079 3.16403 3.16861 3.18254 3.19519 3.21606 3.22529 3.22879 3.23903 3.25771 3.28749 3.34841 3.35971 3.41495 3.46003 3.57957 3.69556 3.70425 19.23215 19.32546 20.09481 56.89131</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0913 -0.1275 -3.5229</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5264</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-250.1184 -253.4594 -267.5559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2408 -0.8105 0.1474</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9261 3.5852 -10.5113 0.2408 -0.8105 0.1474</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">142.4894 -29.0984 -12.4290 42.4603 -25.6583 11.0041 45.8861 -0.4110 18.6874 -2.8755</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11675.2781 -10077.9936 -5123.1095 -55.4264 39.8144 75.4139 89.1401 133.2933 -47.6486 -3656.0407 -2909.2576 -2670.3933 -43.9826 -35.9929 -46.8090</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C35H55BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="3.040233"
                                 y3="-0.180486"
                                 z3="1.021946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.825863"
                                 y3="-0.394358"
                                 z3="-0.263965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.338373"
                                 y3="-0.425074"
                                 z3="-1.709211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="3.664099"
                                 y3="-1.274149"
                                 z3="-1.891511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="3.806957"
                                 y3="0.49863"
                                 z3="-1.980006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="5.20856"
                                 y3="-0.529226"
                                 z3="-2.380146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.733235"
                                 y3="0.804178"
                                 z3="-0.007912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="5.232222"
                                 y3="1.753443"
                                 z3="-0.242565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="6.070653"
                                 y3="0.840607"
                                 z3="1.037663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="6.625617"
                                 y3="0.719689"
                                 z3="-0.652096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.521484"
                                 y3="-1.697781"
                                 z3="0.113558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="5.852476"
                                 y3="-1.692205"
                                 z3="1.16175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.868972"
                                 y3="-2.569214"
                                 z3="-0.037649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="6.412522"
                                 y3="-1.824168"
                                 z3="-0.525586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.033305"
                                 y3="0.133167"
                                 z3="-0.321414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="-1.329871"
                                 y3="-0.857067"
                                 z3="-1.256266">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.4641"
                                 y3="1.045127"
                                 z3="-2.368408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.594504"
                                 y3="-0.294396"
                                 z3="-2.492873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.600537"
                                 y3="1.837745"
                                 z3="-3.097194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.871908"
                                 y3="-0.903596"
                                 z3="-3.347767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-1.120458"
                                 y3="1.316715"
                                 z3="-1.056253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="B"
                                 id="a22"
                                 x3="-0.719109"
                                 y3="0.023792"
                                 z3="1.150426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.051684"
                                 y3="2.641822"
                                 z3="-0.527428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.103713"
                                 y3="3.407281"
                                 z3="-0.757878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.162327"
                                 y3="3.150494"
                                 z3="0.175212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.106345"
                                 y3="4.733804"
                                 z3="-0.313183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.104817"
                                 y3="4.475595"
                                 z3="0.61008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.986885"
                                 y3="5.265294"
                                 z3="0.358336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.983683"
                                 y3="5.359643"
                                 z3="-0.48648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.948658"
                                 y3="4.90226"
                                 z3="1.154633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.964789"
                                 y3="6.302349"
                                 z3="0.700468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.659285"
                                 y3="-2.206237"
                                 z3="-0.928057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.992914"
                                 y3="-2.505627"
                                 z3="-0.605106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.642421"
                                 y3="-3.175868"
                                 z3="-0.915726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.300342"
                                 y3="-3.827938"
                                 z3="-0.271153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.998356"
                                 y3="-4.483104"
                                 z3="-0.578458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.314163"
                                 y3="-4.806897"
                                 z3="-0.258719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.32664"
                                 y3="-4.092866"
                                 z3="-0.005765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.236089"
                                 y3="-5.263187"
                                 z3="-0.553207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.570343"
                                 y3="-5.834243"
                                 z3="0.009469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-4.071724"
                                 y3="-1.434178"
                                 z3="-0.564199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-4.522308"
                                 y3="-1.167397"
                                 z3="0.8752">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="-5.252845"
                                 y3="-1.772878"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.635762"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.671816"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.27262"
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                                 id="a47"
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C31H46BN2.C4H9I/c1-20(2)19-32-31-33(29-25(21(3)4)13-11-14-26(29)22(5)6)17-18-34(31)30-27(23(7)8)15-12-16-28(30)24(9)10;1-4(2,3)5/h11-18,20-24,32H,19H2,1-10H3;1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:87,91,42,43,52,53,62,63,72,73,37,28,35,36,27,26,18,17,82,85,41,51,61,71,33,34,25,24,32,23,15,22,16,21;3,7,11,2,1/E:(1,2)(3,4,5,6,7,8,9,10)(11,12)(13,14,15,16)(17,18)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(1,2,3)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;/rA:94nICCHHHCHHHCHHHC3NC3C3HHNBC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHCCCHHHHHHHCCCHHHHHHHCCCHHHHHHHCCCHHHHHHHHCHHCHCHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;s15;;s16s17;s17;s18;s15s17;s15;s21;s23;s23;s24;s25;s26s27;s26;s27;s28;s16;s32;s32;s33;s34;s35s36;s35;s36;s37;s33;s41;s41;s41;s42;s42;s42;s43;s43;s43;s34;s51;s51;s51;s52;s52;s52;s53;s53;s53;s25;s61;s61;s61;s62;s62;s62;s63;s63;s63;s24;s71;s71;s71;s72;s72;s72;s73;s73;s73;s22;s22;s82;s82;s82;s85;s85;s87;s87;s87;s85;s91;s91;s91;/rC:3.0402,-.1805,1.0219;4.8259,-.3944,-.264;4.3384,-.4251,-1.7092;3.6641,-1.2741,-1.8915;3.807,.4986,-1.98;5.2086,-.5292,-2.3801;5.7332,.8042,-.0079;5.2322,1.7534,-.2426;6.0707,.8406,1.0377;6.6256,.7197,-.6521;5.5215,-1.6978,.1136;5.8525,-1.6922,1.1618;4.869,-2.5692,-.0376;6.4125,-1.8242,-.5256;-1.0333,.1332,-.3214;-1.3299,-.8571,-1.2563;-1.4641,1.0451,-2.3684;-1.5945,-.2944,-2.4929;-1.6005,1.8377,-3.0972;-1.8719,-.9036,-3.3478;-1.1205,1.3167,-1.0563;-.7191,.0238,1.1504;-1.0517,2.6418,-.5274;.1037,3.4073,-.7579;-2.1623,3.1505,.1752;.1063,4.7338,-.3132;-2.1048,4.4756,.6101;-.9869,5.2653,.3583;.9837,5.3596,-.4865;-2.9487,4.9023,1.1546;-.9648,6.3023,.7005;-1.6593,-2.2062,-.9281;-2.9929,-2.5056,-.6051;-.6424,-3.1759,-.9157;-3.3003,-3.8279,-.2712;-.9984,-4.4831,-.5785;-2.3142,-4.8069,-.2587;-4.3266,-4.0929,-.0058;-.2361,-5.2632,-.5532;-2.5703,-5.8342,.0095;-4.0717,-1.4342,-.5642;-4.5223,-1.1674,.8752;-5.2528,-1.7729,-1.4777;-3.6358,-.4986,-.9403;-3.6718,-.8601,1.5007;-5.2726,-.3618,.9002;-4.9746,-2.0632,1.3298;-4.9195,-1.9457,-2.5121;-5.7861,-2.6758,-1.1405;-5.9781,-.9447,-1.4872;.7859,-2.8011,-1.2757;.9891,-2.8505,-2.7957;1.8325,-3.6539,-.5606;.9385,-1.7603,-.9493;.2998,-2.1727,-3.3189;2.0156,-2.553,-3.0614;.821,-3.8696,-3.1795;1.6794,-3.6506,.5287;1.8284,-4.6982,-.9111;2.8371,-3.251,-.7567;-3.3945,2.2945,.428;-4.3815,2.3863,-.742;-4.0809,2.6051,1.7581;-3.051,1.253,.4942;-3.9137,2.0819,-1.6899;-5.2468,1.7269,-.5689;-4.7563,3.4155,-.8621;-3.3621,2.5835,2.5906;-4.5761,3.5892,1.755;-4.8572,1.8528,1.9631;1.3131,2.8301,-1.478;2.6344,3.2642,-.8394;1.3013,3.192,-2.9689;1.2512,1.7339,-1.3894;2.6532,3.0436,.2372;3.4709,2.7261,-1.311;2.8267,4.3394,-.98;.3934,2.8333,-3.4728;1.3512,4.2844,-3.1049;2.1673,2.7464,-3.483;-.4989,1.0929,1.6835;-.6712,-1.3332,1.9939;-1.4937,-2.0092,1.7022;.2441,-1.8958,1.7208;-.7049,-1.1699,3.5265;-.6964,-2.1839,3.9674;-1.996,-.491,3.9871;-2.0818,.5204,3.5567;-2.8814,-1.0656,3.6714;-2.0336,-.3951,5.084;.5255,-.4404,4.0659;1.4529,-.9636,3.7816;.5844,.5871,3.6734;.5028,-.3781,5.1658;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0953389 0.0729021 0.0561046</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="8">Defaulting to unpruned grid for atomic number 53.</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= 850 848 849 849 850 MxSgAt= 94 MxSgA2= 94.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</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= 848 841 841 843 848 MxSgAt= 94 MxSgA2= 94.</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">0.7573</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="94">I C C H H H C H H H C H H H C N C C H H N B C C C C C C H H H C C C C C C H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H H C H H C H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 14 13 13 1 1 14 11 13 13 13 13 13 13 1 1 1 13 13 13 13 13 13 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 1 13 1 1 13 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.00005 0.01565 -0.00062 0.00001 0.00001 0.00005 -0.00010 0.00000 0.00000 0.00013 -0.00028 0.00000 0.00000 0.00010 0.00593 0.07715 -0.00426 -0.00276 -0.00055 -0.00060 0.06328 0.07545 -0.01056 0.01038 0.00862 -0.00068 0.00207 0.00156 0.00014 0.00012 -0.00012 -0.00703 0.01045 0.00787 0.00120 -0.00007 0.00019 0.00017 0.00008 -0.00002 -0.00005 0.00169 0.00006 0.00017 0.00003 -0.00003 0.00006 -0.00001 -0.00000 -0.00001 0.00010 -0.00007 0.00008 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.02275 -0.00096 -0.00141 -0.00153 0.00010 0.00012 0.00071 0.00004 0.00019 0.00004 -0.00077 0.00016 0.00018 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00006 0.00004 -0.00735 -0.01682 0.00435 0.00785 0.00085 -0.00024 0.00100 0.00035 0.00004 0.00017 -0.00007 0.00001 0.00005 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.04257 17.59429 -0.69769 0.02938 0.03445 0.23354 -0.11070 0.01616 0.01699 0.56443 -0.31485 0.01053 0.00854 0.43282 6.66256 24.92789 -4.78951 -3.10063 -2.47095 -2.66737 20.44717 108.22377 -11.87581 11.66726 9.68506 -0.75978 2.32714 1.75272 0.64606 0.51695 -0.53975 -7.90127 11.74700 8.84203 1.34618 -0.07421 0.20947 0.75157 0.36513 -0.08597 -0.05542 1.89460 0.07045 0.77351 0.14477 -0.12377 0.26495 -0.02385 -0.02070 -0.03282 0.11135 -0.07893 0.08863 0.03063 0.00271 0.04025 0.06581 -0.01305 -0.04823 -0.02004 25.57973 -1.07725 -1.58082 -6.84642 0.46154 0.54917 3.17674 0.19228 0.85206 0.20114 -0.86478 0.18039 0.20306 -0.01120 -0.02957 -0.00726 -0.08236 0.04137 0.28348 0.18446 -32.86373 -18.90984 19.45984 35.10037 0.95243 -1.07387 1.12611 1.56090 0.18738 0.75273 -0.07604 0.05948 0.20185 -0.05933</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.01519 6.27808 -0.24895 0.01048 0.01229 0.08333 -0.03950 0.00577 0.00606 0.20140 -0.11235 0.00376 0.00305 0.15444 2.37737 8.89489 -1.70902 -1.10638 -0.88170 -0.95179 7.29606 38.61693 -4.23758 4.16317 3.45587 -0.27111 0.83038 0.62542 0.23053 0.18446 -0.19260 -2.81937 4.19162 3.15506 0.48035 -0.02648 0.07474 0.26818 0.13029 -0.03068 -0.01978 0.67604 0.02514 0.27601 0.05166 -0.04417 0.09454 -0.00851 -0.00739 -0.01171 0.03973 -0.02816 0.03163 0.01093 0.00097 0.01436 0.02348 -0.00466 -0.01721 -0.00715 9.12748 -0.38439 -0.56407 -2.44297 0.16469 0.19596 1.13354 0.06861 0.30404 0.07177 -0.30857 0.06437 0.07246 -0.00400 -0.01055 -0.00259 -0.02939 0.01476 0.10115 0.06582 -11.72660 -6.74750 6.94376 12.52468 0.33985 -0.38318 0.40183 0.55697 0.06686 0.26859 -0.02713 0.02123 0.07202 -0.02117</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.01420 5.86882 -0.23272 0.00980 0.01149 0.07790 -0.03692 0.00539 0.00567 0.18827 -0.10502 0.00351 0.00285 0.14437 2.22239 8.31505 -1.59761 -1.03426 -0.82422 -0.88974 6.82044 36.09956 -3.96134 3.89178 3.23059 -0.25344 0.77625 0.58465 0.21550 0.17244 -0.18004 -2.63558 3.91838 2.94938 0.44904 -0.02475 0.06987 0.25070 0.12180 -0.02868 -0.01849 0.63197 0.02350 0.25801 0.04829 -0.04129 0.08838 -0.00796 -0.00691 -0.01095 0.03714 -0.02633 0.02957 0.01022 0.00090 0.01343 0.02195 -0.00435 -0.01609 -0.00669 8.53248 -0.35933 -0.52730 -2.28372 0.15395 0.18318 1.05965 0.06414 0.28422 0.06709 -0.28846 0.06017 0.06773 -0.00374 -0.00986 -0.00242 -0.02747 0.01380 0.09456 0.06153 -10.96216 -6.30764 6.49111 11.70822 0.31770 -0.35820 0.37563 0.52066 0.06250 0.25108 -0.02537 0.01984 0.06733 -0.01979</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="94">0.000731 0.013448 0.001021 0.000768 0.001106 0.000686 0.001258 0.001093 0.000858 0.000848 0.000488 0.000537 0.000472 0.000565 0.163351 0.346968 0.024327 0.022130 -0.003121 -0.002210 0.392133 0.152015 -0.003999 -0.005233 -0.009940 0.000685 -0.001302 -0.002852 -0.000171 -0.000989 -0.000884 -0.001634 0.007606 -0.005497 0.000619 -0.000806 -0.000708 0.000651 -0.000765 -0.000290 0.004393 0.005076 0.001950 0.006545 0.006337 0.003003 0.001919 0.001477 0.001239 0.001637 -0.001743 -0.001002 -0.000651 0.000950 -0.001456 -0.000317 -0.000729 -0.000644 -0.000528 0.000086 -0.018333 0.000945 -0.000704 -0.004440 0.000766 0.001991 0.000011 -0.001800 -0.000469 0.000864 0.001566 0.001556 -0.000146 0.004302 0.001656 0.001120 0.000697 -0.000657 -0.000078 0.000284 0.006980 0.003601 -0.002985 -0.003969 -0.003056 -0.001566 -0.004182 -0.004103 -0.000588 -0.001344 -0.001211 -0.000430 -0.000334 -0.000667</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">-0.000416 -0.005757 -0.000533 -0.000367 -0.000778 -0.000376 -0.000519 -0.000413 -0.000534 -0.000390 0.000158 -0.000270 0.000226 -0.000121 -0.070135 -0.133091 -0.015210 -0.010049 0.000678 -0.001738 -0.186358 -0.053189 0.008086 0.003377 -0.000937 0.002997 0.006366 0.000012 0.000903 0.001957 0.001453 0.007636 -0.003805 0.008557 0.002226 0.003030 0.000923 0.000257 0.001512 0.000857 -0.002281 -0.003051 -0.001332 -0.004623 -0.003668 -0.001451 -0.000861 -0.001147 -0.000623 -0.000980 0.003727 0.000860 0.001203 0.001799 0.000543 0.000309 0.000848 0.001732 0.001183 0.000678 0.038965 -0.000086 0.001233 0.018120 0.000012 -0.000567 0.001042 0.001372 0.000993 -0.000241 -0.000300 -0.000556 -0.000415 -0.002898 -0.000511 -0.000564 -0.000084 -0.000068 0.000209 -0.000467 -0.002337 -0.003713 0.004386 0.004439 -0.001383 -0.000337 0.000241 -0.002850 -0.002327 -0.001185 -0.001010 -0.000813 -0.002240 -0.000840</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">-0.000315 -0.007691 -0.000487 -0.000401 -0.000327 -0.000310 -0.000739 -0.000680 -0.000324 -0.000458 -0.000646 -0.000267 -0.000698 -0.000444 -0.093216 -0.213877 -0.009118 -0.012081 0.002443 0.003948 -0.205775 -0.098827 -0.004087 0.001856 0.010877 -0.003682 -0.005064 0.002841 -0.000732 -0.000967 -0.000569 -0.006002 -0.003800 -0.003060 -0.002845 -0.002225 -0.000215 -0.000909 -0.000747 -0.000568 -0.002112 -0.002025 -0.000617 -0.001922 -0.002670 -0.001552 -0.001058 -0.000330 -0.000616 -0.000657 -0.001984 0.000143 -0.000552 -0.002749 0.000913 0.000007 -0.000120 -0.001089 -0.000656 -0.000764 -0.020632 -0.000859 -0.000528 -0.013680 -0.000778 -0.001424 -0.001053 0.000429 -0.000524 -0.000623 -0.001267 -0.001000 0.000561 -0.001405 -0.001145 -0.000556 -0.000612 0.000725 -0.000131 0.000183 -0.004643 0.000112 -0.001401 -0.000470 0.004439 0.001903 0.003941 0.006953 0.002915 0.002529 0.002220 0.001244 0.002574 0.001508</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="94">0.000225 -0.007161 -0.000537 -0.000833 -0.000271 -0.000382 0.000391 0.000302 0.000060 -0.000078 -0.000806 -0.000605 -0.000873 -0.000527 -0.096701 -0.234405 -0.010033 -0.019454 0.000001 0.000989 -0.164283 -0.129164 0.006811 0.005322 -0.001928 0.002895 0.002587 -0.001647 0.000910 0.000104 0.000647 0.006746 0.005502 -0.001034 0.002668 0.000764 0.001243 0.001348 0.000206 0.000755 0.002229 0.001457 0.000595 -0.000539 0.002663 -0.000381 0.001123 0.000668 0.000676 -0.000056 -0.001884 -0.000826 -0.001387 -0.005469 -0.000594 -0.000840 -0.000348 -0.001616 -0.000661 -0.001178 -0.013723 -0.003113 -0.002390 -0.018952 -0.003139 -0.001863 -0.001799 -0.001542 -0.001386 -0.002094 0.002630 0.000973 0.001130 0.001768 0.001145 0.000547 0.000878 0.001021 0.000793 0.000566 0.008596 -0.006421 0.004252 -0.002185 -0.000366 -0.000009 -0.000068 0.000126 0.000723 -0.000033 -0.000390 -0.000839 -0.000106 -0.000210</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.000822 -0.001840 -0.000317 -0.000496 -0.000629 -0.000287 0.000460 0.000108 0.000559 0.000133 0.000347 0.000493 0.000158 0.000138 0.000819 -0.080494 -0.005418 0.002956 -0.000174 0.003273 -0.121875 -0.033614 -0.006471 -0.001199 0.000810 -0.002562 -0.002604 0.004660 -0.000137 -0.000074 0.000344 -0.001996 -0.002482 -0.000007 -0.000367 -0.000381 0.000590 -0.000069 0.000016 -0.000002 0.001228 0.000747 0.001252 0.003322 -0.002791 -0.000427 -0.000618 0.001454 0.000530 0.000808 -0.000541 -0.000674 0.000119 -0.001369 -0.000652 -0.000671 -0.000201 0.000028 -0.000056 -0.000250 -0.000046 0.001860 -0.001351 0.001167 0.001843 0.000751 0.000549 -0.001195 -0.000693 -0.001777 -0.001585 -0.000428 -0.001020 -0.003821 0.000019 -0.000615 -0.000285 -0.001156 -0.000644 -0.001018 0.009261 0.002249 -0.002291 0.000348 0.000521 -0.000336 -0.001155 -0.001152 -0.003015 -0.000543 0.001591 0.001568 0.002638 0.000773</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.000797 0.000611 0.000125 0.000365 0.000020 0.000105 0.000119 -0.000009 0.000117 0.000014 -0.000452 -0.000401 -0.000191 -0.000123 -0.000824 0.037465 -0.000506 0.000033 -0.005176 0.003669 0.028233 0.018720 0.005597 -0.009964 0.002377 0.002840 0.004009 -0.004242 0.000070 0.000889 0.000405 -0.000004 0.000807 0.003378 -0.000177 0.000284 0.000168 -0.000006 0.000221 -0.000019 0.000737 0.000216 0.000212 0.000786 -0.000604 0.000018 -0.000245 0.000327 0.000156 0.000005 0.001579 0.001571 0.000309 0.002503 0.002163 0.000999 0.001013 -0.000033 0.000274 0.000386 -0.004928 -0.001607 0.001754 -0.005894 -0.001280 -0.000280 -0.000491 0.002634 0.000994 0.001017 -0.001122 -0.000359 -0.000968 -0.001109 -0.000110 -0.000232 -0.000213 -0.001531 -0.000749 -0.000551 0.014132 -0.002640 -0.004616 -0.004306 -0.003060 -0.002049 -0.002823 0.001917 -0.000799 -0.000056 -0.000785 -0.001185 0.000130 -0.000436</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">-0.3336 0.6299 0.7014 0.4313 0.7635 -0.4806 0.8383 -0.1422 0.5264</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 2.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.153 0.023 0.13</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 0.008 0.046</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 0.008 0.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3147 0.9492 -0.0027 0.0783 -0.0232 0.9967 0.9459 -0.3139 -0.0816</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0078 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.091 -1.053 2.145</vector3>
                     <vector3 dictRef="g:coupling.g">-0.389 -0.376 0.765</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.364 -0.351 0.715</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">0.2672 0.9508 -0.1568 0.2281 0.0957 0.9689 0.9363 -0.2947 -0.1913</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.095 -0.074 0.168</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.026 0.06</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.025 0.056</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">0.3519 0.8758 -0.3303 0.4293 0.1625 0.8884 0.8318 -0.4544 -0.3188</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.448 -0.306 0.754</vector3>
                     <vector3 dictRef="g:coupling.g">-0.16 -0.109 0.269</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.102 0.252</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2034 0.9552 0.2151 0.3039 -0.2704 0.9135 0.9307 -0.1205 -0.3453</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.444 -0.29 0.733</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.103 0.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.097 0.245</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2828 0.954 -0.0998 0.2655 0.0221 0.9638 0.9217 -0.2991 -0.2471</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.267 -0.206 0.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.074 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.069 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1891 -0.1295 0.9734 -0.2253 0.9705 0.0854 0.9558 0.2032 0.2127</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.113 -0.08 0.194</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.029 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.027 0.065</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">-0.08 0.1198 0.9896 -0.1795 0.9748 -0.1325 0.9805 0.1883 0.0565</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.368 -0.249 0.617</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.089 0.22</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.083 0.206</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2296 0.692 -0.6844 -0.2994 0.7193 0.6269 0.9261 0.061 0.3723</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.244 0.58</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.087 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.081 0.193</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">-0.1117 -0.2561 0.9602 0.033 0.9647 0.2611 0.9932 -0.0609 0.0993</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.207 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.074 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.069 0.154</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">0.0192 0.4223 0.9063 0.6809 0.6582 -0.3211 0.7321 -0.6232 0.2749</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.114 -0.061 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.022 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.02 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1632 0.8001 0.5772 -0.5892 -0.3902 0.7075 0.7913 -0.4556 0.4077</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.364 -0.243 0.608</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.087 0.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.081 0.203</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">0.0365 0.2267 0.9733 0.6638 0.7226 -0.1932 0.747 -0.6531 0.1241</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.393 -0.28 0.673</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.1 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.093 0.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1118 0.4553 0.8833 0.4822 0.7523 -0.4488 0.8689 -0.4762 0.1354</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.206 0.467</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.073 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.069 0.156</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">0.3386 0.94 0.0422 -0.0177 -0.0384 0.9991 0.9408 -0.339 0.0036</matrix>
                     <vector3 dictRef="g:coupling.au">-0.105 -0.0932 0.1982</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.091 -12.506 26.597</vector3>
                     <vector3 dictRef="g:coupling.g">-5.028 -4.463 9.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.7 -4.172 8.872</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">0.2362 0.7814 -0.5777 0.3193 0.4991 0.8056 0.9178 -0.3747 -0.1316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2316 -0.2226 0.4542</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.934 -8.584 17.518</vector3>
                     <vector3 dictRef="g:coupling.g">-3.188 -3.063 6.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.98 -2.863 5.843</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">0.2508 0.9456 0.2073 0.0855 -0.235 0.9682 0.9643 -0.2251 -0.1397</matrix>
                     <vector3 dictRef="g:coupling.au">-0.018 -0.0095 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.413 -1.271 3.684</vector3>
                     <vector3 dictRef="g:coupling.g">-0.861 -0.454 1.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.805 -0.424 1.229</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">0.4275 0.8867 -0.1758 0.0203 0.185 0.9825 0.9038 -0.4236 0.0611</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0194 -0.012 0.0314</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.608 -1.612 4.22</vector3>
                     <vector3 dictRef="g:coupling.g">-0.931 -0.575 1.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.87 -0.538 1.408</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.186 0.7494 0.6355 0.9825 -0.1506 -0.1099 -0.0134 -0.6448 0.7642</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0031 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.98 -1.655 3.635</vector3>
                     <vector3 dictRef="g:coupling.g">-0.706 -0.59 1.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.66 -0.552 1.212</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">0.6384 0.565 -0.5228 -0.6879 0.7234 -0.0582 0.3453 0.3968 0.8505</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.003 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.142 -1.587 3.729</vector3>
                     <vector3 dictRef="g:coupling.g">-0.764 -0.566 1.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.714 -0.529 1.244</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3078 0.6721 0.6734 -0.0441 -0.6969 0.7158 0.9504 -0.25 -0.1848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2333 -0.2258 0.4591</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.998 -8.707 17.705</vector3>
                     <vector3 dictRef="g:coupling.g">-3.211 -3.107 6.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.001 -2.904 5.906</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.4097 0.8953 -0.1747 0.183 0.107 0.9773 0.8937 -0.4323 -0.12</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1159 -0.1031 0.219</vector3>
                     <vector3 dictRef="g:coupling.mhz">-19.851 -17.647 37.498</vector3>
                     <vector3 dictRef="g:coupling.g">-7.083 -6.297 13.38</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.622 -5.886 12.508</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6688 -0.3696 0.645 -0.6702 0.0756 0.7383 0.3217 0.9261 0.1972</matrix>
                     <vector3 dictRef="g:coupling.au">-0.014 0.0024 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.879 0.317 1.562</vector3>
                     <vector3 dictRef="g:coupling.g">-0.671 0.113 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.627 0.106 0.521</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">0.6253 -0.6201 -0.4738 0.741 0.2813 0.6097 0.2448 0.7323 -0.6354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0042 0.0138</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.289 -0.563 1.852</vector3>
                     <vector3 dictRef="g:coupling.g">-0.46 -0.201 0.661</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.43 -0.188 0.618</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.975 0.2137 -0.0609 -0.2212 0.9589 -0.1778 0.0204 0.1869 0.9822</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -9.0E-4 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.397 -0.125 1.523</vector3>
                     <vector3 dictRef="g:coupling.g">-0.499 -0.045 0.543</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.466 -0.042 0.508</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">0.4465 -0.381 0.8096 0.7502 -0.3338 -0.5708 0.4877 0.8622 0.1367</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 0.0013 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.863 0.181 0.682</vector3>
                     <vector3 dictRef="g:coupling.g">-0.308 0.064 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.288 0.06 0.228</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4488 -0.3149 0.8363 0.8724 -0.0483 -0.4863 0.1936 0.9479 0.253</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 0.0 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.07 0.001 1.069</vector3>
                     <vector3 dictRef="g:coupling.g">-0.382 0.0 0.381</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.357 0.0 0.356</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8242 -0.1677 -0.5409 0.3955 0.8541 0.3378 0.4053 -0.4924 0.7703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0024 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.748 -0.326 1.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.267 -0.116 0.383</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.25 -0.109 0.358</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">0.5723 -0.324 0.7533 -0.6531 0.3754 0.6576 0.4959 0.8684 -0.0032</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.462 -0.297 0.759</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.106 0.271</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.099 0.253</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">0.353 -0.2603 0.8987 0.9353 0.0726 -0.3464 0.0249 0.9628 0.2691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.669 -0.509 1.178</vector3>
                     <vector3 dictRef="g:coupling.g">-0.239 -0.182 0.42</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.223 -0.17 0.393</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8958 -0.1577 -0.4155 0.3593 -0.2933 0.8859 0.2615 0.9429 0.2061</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -6.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.617 -0.301 0.918</vector3>
                     <vector3 dictRef="g:coupling.g">-0.22 -0.107 0.328</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.206 -0.1 0.306</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">0.5642 -0.2524 0.7861 0.6787 -0.4005 -0.6156 0.4702 0.8809 -0.0546</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0038 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.998 -0.51 1.508</vector3>
                     <vector3 dictRef="g:coupling.g">-0.356 -0.182 0.538</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.333 -0.17 0.503</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">-0.3792 0.7822 -0.4943 -0.0636 0.5109 0.8573 0.9231 0.3565 -0.144</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0031 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.937 -0.421 1.358</vector3>
                     <vector3 dictRef="g:coupling.g">-0.334 -0.15 0.484</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.313 -0.14 0.453</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">0.9852 0.1043 -0.1357 0.1578 -0.2457 0.9564 -0.0664 0.9637 0.2585</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0039 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.752 -0.527 1.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 -0.188 0.457</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 -0.176 0.427</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">0.1289 -0.033 0.9911 0.7917 -0.5984 -0.1229 0.5971 0.8005 -0.051</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0013 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.387 -0.18 0.567</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.064 0.202</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.06 0.189</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">0.2784 -0.0898 0.9562 0.9426 -0.1656 -0.29 0.1844 0.9821 0.0385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -8.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.317 -0.11 0.427</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.039 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.037 0.143</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">0.8514 -0.4086 -0.3288 0.1843 -0.3538 0.917 0.491 0.8414 0.2259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -2.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.022 0.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.008 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.007 0.076</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">0.467 -0.518 0.7167 -0.4578 0.5518 0.6971 0.7565 0.6536 -0.0206</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.506 -0.463 0.97</vector3>
                     <vector3 dictRef="g:coupling.g">-0.181 -0.165 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.169 -0.155 0.323</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">0.9729 -0.1072 0.2051 -0.2136 -0.0749 0.9741 0.089 0.9914 0.0958</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.419 -0.409 0.828</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.146 0.295</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.137 0.276</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">0.8933 -0.4441 -0.0695 0.0667 -0.022 0.9975 0.4446 0.8957 -0.01</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.355 -0.303 0.657</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.108 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.101 0.219</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">-0.1966 0.8894 -0.4127 -0.2843 0.3511 0.8921 0.9384 0.2927 0.1839</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0022 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.297 0.715</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.106 0.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.099 0.239</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1647 0.9839 -0.07 -0.1137 0.0515 0.9922 0.9798 0.1714 0.1034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0021 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.444 -0.282 0.726</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.101 0.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.094 0.242</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1809 0.9833 0.0217 -0.3613 -0.0869 0.9284 0.9147 0.1601 0.371</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.151 0.344</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.054 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.05 0.115</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">0.1542 0.9072 -0.3914 -0.2866 0.4202 0.861 0.9455 -0.0206 0.3248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0026 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.696 -1.411 4.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.962 -0.504 1.466</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.899 -0.471 1.37</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">-0.2639 0.96 -0.0939 0.2312 0.1575 0.9601 0.9364 0.2317 -0.2635</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0034 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.316 -1.836 4.152</vector3>
                     <vector3 dictRef="g:coupling.g">-0.826 -0.655 1.481</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.773 -0.612 1.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1036 0.1497 0.9833 0.0687 0.9852 -0.1573 0.9922 -0.0838 -0.0918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.851 -0.79 1.641</vector3>
                     <vector3 dictRef="g:coupling.g">-0.304 -0.282 0.585</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.284 -0.264 0.547</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">-0.2703 0.921 0.2806 0.2638 -0.2095 0.9415 0.9259 0.3286 -0.1864</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.675 -0.628 1.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.241 -0.224 0.465</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.225 -0.209 0.435</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2781 0.956 0.0934 -0.4341 -0.2118 0.8756 0.8568 0.2029 0.474</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.699 -0.603 1.302</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.215 0.464</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.201 0.434</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3402 0.9276 0.1542 -0.1788 -0.2248 0.9579 0.9232 0.2983 0.2423</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.451 -0.401 0.852</vector3>
                     <vector3 dictRef="g:coupling.g">-0.161 -0.143 0.304</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.15 -0.134 0.284</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1013 0.9596 -0.2624 -0.2851 0.2807 0.9165 0.9531 -0.018 0.302</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.527 -0.484 1.01</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.173 0.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.176 -0.161 0.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4899 -0.073 0.8687 0.8222 0.37 -0.4325 -0.2899 0.9262 0.2412</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0023 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.325 -0.309 0.634</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.11 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.103 0.212</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.954 0.1987 0.2244 -0.049 -0.6353 0.7707 -0.2957 0.7462 0.5964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.179 -0.149 0.328</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.053 0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.05 0.109</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">0.8412 0.469 -0.269 0.2778 0.052 0.9592 -0.4639 0.8817 0.0865</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -5.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.196 -0.067 0.264</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.024 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.022 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5325 0.6657 -0.5228 0.5485 0.199 0.8121 -0.6446 0.7192 0.2592</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0031 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.424 -1.633 4.056</vector3>
                     <vector3 dictRef="g:coupling.g">-0.865 -0.583 1.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.808 -0.545 1.353</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9814 0.115 0.154 0.019 0.7391 -0.6733 -0.1913 0.6637 0.7231</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.869 -0.77 1.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.31 -0.275 0.585</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.29 -0.257 0.547</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">0.7376 0.6529 -0.1722 0.4899 -0.342 0.8019 -0.4647 0.6759 0.5721</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.482 -0.442 0.924</vector3>
                     <vector3 dictRef="g:coupling.g">-0.172 -0.158 0.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.161 -0.148 0.308</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">0.9343 0.3072 -0.1807 0.3117 -0.4586 0.8322 -0.1728 0.8338 0.5243</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.429 -0.402 0.831</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.143 0.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.134 0.277</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">0.8921 0.4511 -0.0263 0.0183 0.0221 0.9996 -0.4515 0.8922 -0.0115</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.78 -0.581 1.361</vector3>
                     <vector3 dictRef="g:coupling.g">-0.278 -0.207 0.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.26 -0.194 0.454</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8428 0.3432 -0.4145 0.4341 0.0217 0.9006 -0.3181 0.939 0.1307</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.41 -0.361 0.771</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.129 0.275</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.12 0.257</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4087 -0.4981 0.7647 0.6859 0.3851 0.6174 -0.6021 0.7769 0.1843</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.47 -0.427 0.898</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.152 0.32</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.142 0.299</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7437 0.2172 0.6322 -0.6314 -0.0824 0.7711 -0.2196 0.9726 -0.0758</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -0.0201 0.0424</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.003 -2.693 5.696</vector3>
                     <vector3 dictRef="g:coupling.g">-1.072 -0.961 2.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.002 -0.898 1.9</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6391 0.7687 0.025 -0.3267 0.242 0.9136 0.6963 -0.5921 0.4058</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.366 -0.262 0.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.093 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.087 0.209</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8548 0.4936 0.16 0.101 -0.4608 0.8817 -0.509 0.7376 0.4438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0016 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.314 -0.215 0.528</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 -0.077 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.105 -0.072 0.176</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">0.636 0.4515 0.6258 -0.6001 -0.2205 0.7689 -0.4852 0.8646 -0.1307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 -0.0129 0.0296</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.935 -6.883 15.818</vector3>
                     <vector3 dictRef="g:coupling.g">-3.188 -2.456 5.644</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.98 -2.296 5.276</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">0.7012 0.6832 -0.2038 -0.144 0.4157 0.898 0.6983 -0.6004 0.3899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0017 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.509 -0.889 2.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.538 -0.317 0.856</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.503 -0.297 0.8</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">-0.4266 -0.544 0.7225 0.2351 0.7047 0.6694 0.8734 -0.4554 0.1727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.884 -0.776 1.66</vector3>
                     <vector3 dictRef="g:coupling.g">-0.315 -0.277 0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.259 0.554</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">0.7415 0.439 -0.5073 0.3083 0.4486 0.8389 -0.5958 0.7785 -0.1973</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.763 -0.594 1.357</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.212 0.484</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.198 0.453</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">0.9461 0.302 0.1169 0.0979 -0.6109 0.7856 -0.3087 0.7318 0.6075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0018 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.302 -0.943 2.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.465 -0.337 0.801</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.315 0.749</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">0.8754 0.4243 0.2316 -0.0165 -0.4526 0.8916 -0.4831 0.7843 0.3892</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.706 -0.542 1.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.193 0.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 -0.181 0.416</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">0.6897 0.5318 0.4914 -0.0234 -0.662 0.7492 0.7237 -0.5282 -0.4441</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0015 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.076 -0.782 1.858</vector3>
                     <vector3 dictRef="g:coupling.g">-0.384 -0.279 0.663</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.359 -0.261 0.62</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5745 0.8185 0.0087 0.2821 0.188 0.9408 0.7684 0.5429 -0.3389</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.002 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.29 -0.264 0.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.094 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.088 0.185</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0684 0.5581 0.8269 -0.4007 0.7437 -0.5351 0.9137 0.3679 -0.1728</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.162 -0.11 0.272</vector3>
                     <vector3 dictRef="g:coupling.g">-0.058 -0.039 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.054 -0.037 0.091</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6438 0.764 0.0421 0.5322 0.4076 0.742 -0.5498 -0.5001 0.6691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -7.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.191 -0.094 0.285</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 -0.034 0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.031 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1684 0.7167 0.6767 -0.4602 0.6643 -0.589 0.8717 0.2123 -0.4417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0031 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.883 -1.675 3.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.672 -0.598 1.27</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.628 -0.559 1.187</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.182 0.4405 0.8791 -0.3513 0.8059 -0.4765 0.9184 0.3956 -0.008</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.642 -0.504 1.147</vector3>
                     <vector3 dictRef="g:coupling.g">-0.229 -0.18 0.409</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.214 -0.168 0.382</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0848 0.5983 0.7968 -0.4032 0.7519 -0.5216 0.9112 0.277 -0.305</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.425 -0.372 0.796</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.133 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.142 -0.124 0.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1616 0.5264 0.8347 -0.5435 0.6586 -0.5205 0.8237 0.5378 -0.1797</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.369 -0.342 0.711</vector3>
                     <vector3 dictRef="g:coupling.g">-0.132 -0.122 0.254</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.123 -0.114 0.237</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8031 -0.5958 0.0075 0.4184 0.5729 0.7048 -0.4242 -0.5628 0.7094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.76 -0.643 1.404</vector3>
                     <vector3 dictRef="g:coupling.g">-0.271 -0.229 0.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.215 0.468</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7956 -0.215 0.5664 -0.2567 0.7271 0.6367 0.5488 0.6519 -0.5233</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.401 -0.388 0.788</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.138 0.281</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.134 -0.129 0.263</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4884 0.4344 0.7568 -0.5542 0.8244 -0.1156 0.674 0.3629 -0.6434</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.421 -0.411 0.833</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.147 0.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.137 0.278</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0514 -0.6599 0.7496 0.7549 -0.5171 -0.4035 0.6539 0.5451 0.5247</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 -0.0039 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.454 -2.059 11.513</vector3>
                     <vector3 dictRef="g:coupling.g">-3.373 -0.735 4.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.154 -0.687 3.84</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4651 0.8704 0.1617 -0.3947 0.0404 0.9179 0.7924 -0.4907 0.3624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.001 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.024 -0.13 1.155</vector3>
                     <vector3 dictRef="g:coupling.g">-0.366 -0.047 0.412</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.342 -0.043 0.385</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">82</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9253 -0.3533 0.1378 0.0462 0.4657 0.8838 0.3764 0.8114 -0.4472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -0.004 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.641 -2.109 4.75</vector3>
                     <vector3 dictRef="g:coupling.g">-0.942 -0.753 1.695</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.881 -0.704 1.585</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">83</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8967 0.345 0.2773 -0.404 0.382 0.8312 -0.1808 0.8573 -0.4819</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0026 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.509 -1.397 3.906</vector3>
                     <vector3 dictRef="g:coupling.g">-0.895 -0.499 1.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.837 -0.466 1.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">84</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.957 0.286 0.0497 -0.2816 0.8734 0.3973 0.0702 -0.3942 0.9163</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0027 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.421 -0.357 0.778</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.127 0.277</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.119 0.259</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7359 0.5592 0.3817 0.6744 -0.6558 -0.3394 -0.0605 -0.5072 0.8597</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.932 -0.741 1.673</vector3>
                     <vector3 dictRef="g:coupling.g">-0.333 -0.264 0.597</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.311 -0.247 0.558</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">86</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9768 0.1217 0.1765 -0.1891 0.8769 0.4419 -0.101 -0.465 0.8795</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0012 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.59 -0.157 0.747</vector3>
                     <vector3 dictRef="g:coupling.g">-0.211 -0.056 0.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.197 -0.052 0.249</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9521 -0.27 0.1433 0.2903 0.9456 -0.1469 -0.0958 0.1815 0.9787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0031 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.301 -1.659 3.96</vector3>
                     <vector3 dictRef="g:coupling.g">-0.821 -0.592 1.413</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.767 -0.553 1.321</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5589 0.8079 -0.1871 0.6634 0.571 0.4836 -0.4976 -0.1462 0.855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0022 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.41 -1.155 2.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.503 -0.412 0.915</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.47 -0.385 0.855</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9769 0.1647 0.1364 -0.165 0.9863 -0.0094 -0.1361 -0.0133 0.9906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.761 -0.629 1.39</vector3>
                     <vector3 dictRef="g:coupling.g">-0.271 -0.225 0.496</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.21 0.464</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9324 0.1133 -0.3432 -0.0305 0.9708 0.2378 0.3601 -0.2112 0.9087</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0012 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.247 -0.16 0.407</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.057 0.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.053 0.136</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">91</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7064 0.7005 -0.1015 -0.5152 0.6072 0.6048 0.4853 -0.3749 0.7899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.794 -0.683 1.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.283 -0.244 0.527</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.228 0.493</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">92</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3045 0.9334 -0.1896 0.8055 -0.3586 -0.4717 0.5083 0.0091 0.8611</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0018 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.228 -0.978 2.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.438 -0.349 0.787</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.409 -0.326 0.736</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.59351811e-02 -5.01639745e-02 -1.38603314e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="94">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="94">53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 7 6 6 1 1 7 5 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 6 6 6 1 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 1 6 1 1 6 1 6 1 1 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.125021844 0.041378225 0.017059064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.192979809 -0.062750236 -0.026659047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002893529 0.003235470 0.011306429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001435760 0.001745131 0.002871367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019626 -0.002905917 0.003020380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022924683 0.005488964 -0.006132662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006819423 -0.005718458 -0.002034887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181863 -0.003744364 0.000094581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000574991 -0.002242075 -0.002921964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015958998 0.012583999 0.004922990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002365815 0.002910241 -0.007619752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000519738 0.002027573 -0.002277050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003192342 0.006039110 0.000373734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024995179 0.001017521 0.008292807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019966944 0.003784532 -0.075303959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006201607 0.028971666 0.008460276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004995078 0.008675479 0.010162477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887352 -0.016709758 0.004751823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093812 -0.000255934 -0.000157062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001219514 0.001852086 0.002760478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004227449 -0.019138739 0.007861310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056045225 0.001905691 0.056347216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001149794 0.002596310 0.001504617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005048140 0.004120957 -0.001912216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002432922 0.004606421 0.002830876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002149734 -0.001632301 -0.000237472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005780980 -0.004109313 -0.005738437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320198 0.000173077 0.001875743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121280 -0.000175351 -0.000170104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003210827 0.001649565 0.002670619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214147 0.000206342 -0.000010179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004460418 -0.009263153 0.000549091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127571 0.002178435 -0.000997210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117236 -0.007544386 -0.000458969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002549592 -0.001317977 0.000933798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082995 0.006960596 0.000374685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003087842 0.002044071 0.000189868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001720678 -0.000355451 -0.000872031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002905422 -0.002426468 -0.000286877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071603 -0.000287708 0.000059307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037309 -0.004520810 -0.001336201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004502628 -0.002748347 0.002184240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174628 0.000643598 0.000363060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141950 0.000585479 -0.000427735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636237 -0.000062010 0.000331354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302944 0.000406767 0.000492116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004099220 0.003553644 -0.001628313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109572 0.000045536 0.000073265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074160 -0.000036924 0.000043013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101321 0.000124231 -0.000108885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002098488 0.000573449 0.000037987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382130 -0.000028953 0.000113711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001747251 0.003000959 -0.001791335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000955269 -0.001598678 0.000387089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000093820 -0.000193933 -0.000022164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000229989 0.000078572 0.000280020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054256 -0.000027377 -0.000151403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001122430 -0.000627916 -0.000077789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030723 0.000220043 0.000113898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001413522 -0.000134018 0.001279099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000797040 0.005161626 -0.001172962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256276 -0.008813000 -0.003215422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002916628 -0.002926363 0.001569219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002033857 0.000855688 0.000929307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956782 0.001865761 0.003420691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002263912 0.001131064 -0.000611062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143035 0.004554613 -0.000087035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271223 0.000925281 -0.000305700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001227091 -0.001575721 -0.000328454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002357757 0.002034365 -0.000807609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003654608 -0.004624475 0.001647033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004250922 0.003238503 -0.000548898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000760762 0.002215957 -0.001125204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000606494 0.001373750 0.000954435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000174328 -0.001015069 -0.001108323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000324444 -0.000833746 0.000804352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078379 -0.000215487 -0.000307645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293742 0.000175348 -0.000114795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006948 0.000161250 -0.000459151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141016 -0.000307893 0.000331407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030349939 -0.019905787 -0.012230414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012781553 -0.010931336 -0.006540137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011970512 0.004768676 0.003118222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010238692 0.015767092 -0.000108810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001022721 0.007978415 -0.003640003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000934620 -0.003309867 0.001516823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005718096 -0.006299565 0.005794967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000772865 0.003240800 -0.000873791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005549751 -0.000798457 -0.002036688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000624958 0.001485754 0.000566938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475749 -0.001833693 -0.000618851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000458860 0.001464787 -0.000040586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000726236 -0.000996282 0.000594399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000472840 0.001160825 -0.000604938</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.192979809</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016785209</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7569</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7558</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7557</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7564</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7571</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7563</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7566</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7564</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7563</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7563</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7563</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7563</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7563</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7562</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7562</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7561</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7561</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7561</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7560</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7559</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">-1797.52810729452</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.52810770180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.52810772697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.52810772759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.52810772820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1797.52810772825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1797.52810773</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7559</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.594744366295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.484810284281e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.079769537284e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1571317550 LenY=  1570554548</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">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="94">I C C H H H C H H H C H H H C N C C H H N B C C C C C C H H H C C C C C C H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H H C H H C H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 14 13 13 1 1 14 11 13 13 13 13 13 13 1 1 1 13 13 13 13 13 13 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 1 13 1 1 13 1 13 1 1 1 13 1 1 1</array>
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                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.01884 3.80817 -0.23130 0.01720 0.01939 0.05863 -0.02200 0.06946 0.10843 0.66724 0.27916 0.15166 0.09692 0.94431 -8.01788 21.65469 -6.45392 -4.22930 -1.75153 -2.47343 20.10292 55.16794 -10.48831 9.67141 9.61977 0.22812 2.55809 0.67161 0.40206 0.44441 -0.24459 -6.83538 12.40625 8.34743 1.58124 0.45242 0.08623 0.67936 0.25717 -0.05063 -0.92299 3.14036 0.09572 0.34031 0.04714 -0.14805 0.27237 -0.00127 -0.05227 -0.01602 -0.81422 -0.11266 0.13755 0.29324 0.00211 -0.00715 0.02789 0.06360 -0.01281 -0.02511 7.86706 -0.39968 -0.58790 -1.65748 0.04771 0.12321 1.12896 0.10448 0.11928 0.04439 -1.07985 0.31637 0.09192 0.30882 -0.01242 -0.00561 -0.04482 -0.07109 -0.00699 0.04403 -25.71740 -20.65346 20.15797 39.18428 2.04903 -1.07267 0.65222 1.02718 -0.13257 0.08580 -0.50640 0.03249 0.59305 0.19896</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.00672 1.35885 -0.08253 0.00614 0.00692 0.02092 -0.00785 0.02479 0.03869 0.23809 0.09961 0.05412 0.03458 0.33695 -2.86098 7.72693 -2.30292 -1.50912 -0.62499 -0.88258 7.17322 19.68529 -3.74249 3.45100 3.43257 0.08140 0.91279 0.23965 0.14346 0.15858 -0.08727 -2.43903 4.42686 2.97857 0.56423 0.16144 0.03077 0.24241 0.09177 -0.01807 -0.32935 1.12056 0.03415 0.12143 0.01682 -0.05283 0.09719 -0.00045 -0.01865 -0.00572 -0.29053 -0.04020 0.04908 0.10463 0.00075 -0.00255 0.00995 0.02269 -0.00457 -0.00896 2.80716 -0.14262 -0.20978 -0.59143 0.01702 0.04396 0.40284 0.03728 0.04256 0.01584 -0.38532 0.11289 0.03280 0.11020 -0.00443 -0.00200 -0.01599 -0.02537 -0.00249 0.01571 -9.17661 -7.36967 7.19286 13.98193 0.73114 -0.38275 0.23273 0.36652 -0.04730 0.03061 -0.18070 0.01159 0.21161 0.07099</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.00628 1.27027 -0.07715 0.00574 0.00647 0.01956 -0.00734 0.02317 0.03617 0.22257 0.09312 0.05059 0.03233 0.31499 -2.67448 7.22323 -2.15280 -1.41074 -0.58425 -0.82505 6.70561 18.40204 -3.49852 3.22603 3.20881 0.07609 0.85329 0.22403 0.13411 0.14824 -0.08159 -2.28004 4.13828 2.78440 0.52745 0.15091 0.02876 0.22661 0.08578 -0.01689 -0.30788 1.04751 0.03193 0.11352 0.01572 -0.04938 0.09085 -0.00042 -0.01744 -0.00535 -0.27159 -0.03758 0.04588 0.09781 0.00070 -0.00238 0.00930 0.02121 -0.00427 -0.00838 2.62417 -0.13332 -0.19610 -0.55288 0.01591 0.04110 0.37658 0.03485 0.03979 0.01481 -0.36020 0.10553 0.03066 0.10301 -0.00414 -0.00187 -0.01495 -0.02371 -0.00233 0.01469 -8.57840 -6.88925 6.72397 13.07047 0.68348 -0.35780 0.21756 0.34263 -0.04422 0.02862 -0.16892 0.01084 0.19782 0.06636</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
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                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="94">0.001265 0.006061 0.001210 0.001209 0.001352 0.000670 0.000903 0.000907 0.000786 0.000674 0.000715 0.000684 0.000713 0.000605 0.202759 0.403999 0.015025 0.023996 -0.002809 -0.002220 0.424850 0.203588 -0.005340 -0.005029 -0.004403 -0.000808 -0.001612 -0.001777 -0.000473 -0.000628 -0.000802 -0.003805 0.005520 -0.003715 -0.000475 -0.001152 -0.001043 0.000137 -0.000806 -0.000506 0.003438 0.005157 0.001528 0.006377 0.005596 0.002807 0.001343 0.000997 0.000873 0.001440 -0.000389 -0.000571 -0.000142 0.002139 -0.001157 0.000222 -0.000551 -0.000171 -0.000224 0.000592 -0.002378 0.001709 0.000774 0.005633 0.001922 0.002126 0.000716 -0.000237 0.000330 0.001497 0.000845 0.001092 -0.000650 0.004031 0.000981 0.000956 0.000261 -0.000955 -0.000367 0.000211 -0.000002 0.008379 -0.004324 -0.002999 -0.003411 -0.001560 -0.003549 -0.003065 -0.000581 -0.001203 -0.001494 -0.000320 -0.001376 -0.000782</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">-0.001700 -0.004498 -0.000835 -0.000827 -0.001029 -0.000523 -0.000304 -0.000307 -0.000395 -0.000308 -0.000025 -0.000335 -0.000102 -0.000240 -0.114243 -0.205388 -0.012400 -0.016235 0.000304 -0.001747 -0.227975 -0.115119 0.009397 0.006033 0.000933 0.003664 0.005666 0.000670 0.001293 0.001439 0.001335 0.010360 -0.000482 0.007192 0.002940 0.003309 0.001616 0.000736 0.001598 0.001080 -0.001520 -0.002618 -0.000724 -0.003872 -0.002943 -0.001351 -0.000350 -0.000563 -0.000245 -0.000776 0.001891 0.000176 0.000855 0.000158 -0.000237 -0.000244 0.000597 0.001303 0.000885 0.000263 0.010819 -0.001053 0.000016 0.001287 -0.000849 -0.000944 0.000222 0.000261 0.000218 -0.000828 0.000462 0.000106 -0.000203 -0.002016 0.000296 -0.000239 0.000422 0.000085 0.000501 -0.000341 0.005220 -0.007802 0.005390 0.004075 -0.002068 -0.000392 0.000987 -0.002922 -0.001312 -0.001136 -0.001405 -0.001384 -0.002459 -0.001037</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.000435 -0.001562 -0.000375 -0.000383 -0.000323 -0.000147 -0.000600 -0.000600 -0.000391 -0.000367 -0.000689 -0.000350 -0.000611 -0.000365 -0.088516 -0.198610 -0.002625 -0.007761 0.002505 0.003966 -0.196875 -0.088469 -0.004057 -0.001004 0.003469 -0.002857 -0.004054 0.001106 -0.000820 -0.000812 -0.000533 -0.006554 -0.005038 -0.003477 -0.002465 -0.002157 -0.000573 -0.000873 -0.000792 -0.000574 -0.001918 -0.002538 -0.000804 -0.002505 -0.002654 -0.001456 -0.000993 -0.000434 -0.000628 -0.000664 -0.001502 0.000395 -0.000713 -0.002298 0.001394 0.000023 -0.000045 -0.001132 -0.000660 -0.000854 -0.008441 -0.000657 -0.000790 -0.006921 -0.001072 -0.001182 -0.000938 -0.000024 -0.000549 -0.000669 -0.001307 -0.001198 0.000853 -0.002015 -0.001277 -0.000717 -0.000684 0.000871 -0.000134 0.000130 -0.005218 -0.000577 -0.001067 -0.001076 0.005479 0.001952 0.002562 0.005987 0.001894 0.002339 0.002899 0.001704 0.003835 0.001819</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="94">-0.000093 -0.001385 -0.000221 -0.000647 0.000167 -0.000130 0.000401 0.000469 0.000225 0.000142 -0.000703 -0.000386 -0.000626 -0.000305 -0.026457 -0.119312 0.001188 -0.007592 -0.000907 0.001092 -0.017949 -0.034252 0.001887 0.004898 -0.005190 0.001081 -0.001173 -0.000777 0.000694 -0.000862 -0.000004 0.004254 0.008085 -0.003800 0.001996 0.000039 0.000772 0.001272 -0.000300 0.000454 0.002607 0.003408 0.001097 0.001280 0.004335 0.000331 0.001571 0.001030 0.000912 0.000475 -0.003453 -0.001322 -0.001698 -0.005615 -0.001345 -0.001042 -0.000772 -0.001909 -0.000957 -0.001355 -0.011119 -0.002207 -0.002070 -0.011310 -0.002508 -0.001068 -0.001545 -0.001935 -0.001283 -0.001295 0.003103 0.001617 0.001197 0.003598 0.001829 0.001026 0.001050 0.001130 0.000774 0.000766 0.005065 -0.001698 0.002545 -0.004274 -0.000320 -0.000204 -0.001358 -0.000464 0.001044 -0.000036 0.000089 -0.000601 0.000461 -0.000079</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.003005 -0.005140 -0.000747 -0.000859 -0.000955 -0.000484 -0.000083 -0.000112 0.000218 -0.000142 -0.000019 0.000232 -0.000065 -0.000134 -0.074669 -0.128994 -0.003140 -0.002687 0.001286 0.002530 -0.142702 -0.069063 -0.003513 -0.001232 -0.003729 -0.001244 -0.001206 0.002181 -0.000062 -0.000306 0.000076 -0.000236 -0.000147 0.000560 -0.000183 -0.000192 0.000132 -0.000059 0.000005 0.000008 0.000803 0.000872 0.000771 0.002211 -0.002558 -0.000568 -0.000720 0.001067 0.000330 0.000579 -0.000713 -0.001325 -0.000138 -0.001411 -0.001763 -0.001088 -0.000546 0.000016 -0.000161 -0.000358 -0.000326 0.001562 -0.001158 -0.000200 0.001726 0.000480 0.000421 -0.001617 -0.000664 -0.001326 -0.001208 -0.000323 -0.000845 -0.002955 0.000170 -0.000525 -0.000203 -0.001193 -0.000533 -0.001021 0.001124 -0.000618 -0.000910 0.001182 0.000699 0.000076 -0.001016 -0.002984 -0.002208 -0.000722 0.001500 0.002163 0.002455 0.000785</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.001009 0.000732 0.000079 0.000375 -0.000173 0.000054 -0.000103 -0.000059 0.000094 -0.000015 0.000073 -0.000147 0.000029 0.000017 0.006924 0.028582 -0.002263 0.001201 -0.004458 0.003931 -0.000239 0.008150 0.003626 -0.006532 0.003345 0.000538 0.000653 -0.001160 -0.000071 0.000625 0.000322 -0.000106 0.000809 0.001036 -0.000435 0.000249 0.000195 -0.000043 0.000207 -0.000023 0.000740 0.000472 0.000292 0.000756 -0.000943 -0.000067 -0.000534 0.000498 0.000178 0.000121 0.001724 0.001734 0.000445 0.003174 0.002379 0.000948 0.001123 -0.000033 0.000341 0.000361 -0.001610 -0.000743 0.000945 -0.002195 -0.000774 -0.000120 -0.000224 0.001701 0.000590 0.000467 -0.001598 -0.000440 -0.001284 -0.002430 -0.000006 -0.000380 -0.000267 -0.001917 -0.000925 -0.000783 0.020441 -0.002123 -0.004791 -0.004989 -0.002759 -0.002204 -0.003025 0.000482 -0.001482 -0.000276 -0.000838 -0.000867 0.001179 -0.000184</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">-0.4732 0.6003 0.6447 0.4813 0.7891 -0.3815 0.7378 -0.1298 0.6624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0013 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.291 -0.136 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.049 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.046 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0777 0.9915 -0.1047 0.4552 0.0582 0.8885 0.887 -0.1167 -0.4468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0041 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.629 -0.557 1.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.199 0.423</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 -0.186 0.395</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">0.1064 0.9943 9.0E-4 0.3647 -0.0398 0.9303 0.925 -0.0986 -0.3669</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.115 -0.09 0.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.032 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.03 0.068</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">0.1347 0.9294 -0.3437 0.4594 0.2488 0.8527 0.878 -0.2727 -0.3934</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.565 -0.393 0.958</vector3>
                     <vector3 dictRef="g:coupling.g">-0.202 -0.14 0.342</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.131 0.32</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0428 0.9599 0.277 0.419 -0.2689 0.8672 0.907 0.0789 -0.4138</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.572 -0.39 0.962</vector3>
                     <vector3 dictRef="g:coupling.g">-0.204 -0.139 0.343</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.191 -0.13 0.321</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1023 0.9947 -0.0118 0.4181 -0.0322 0.9078 0.9026 -0.0978 -0.4192</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.198 0.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.071 0.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.066 0.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0379 0.3402 0.9396 -0.297 0.8939 -0.3357 0.9541 0.2918 -0.0672</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.053 0.138</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.019 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.018 0.046</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">0.0263 0.1509 0.9882 -0.3303 0.9343 -0.1339 0.9435 0.3229 -0.0744</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.326 -0.248 0.574</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.088 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.083 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0111 0.7282 -0.6853 -0.2583 0.66 0.7055 0.966 0.1849 0.1807</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.204 0.464</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.073 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.068 0.155</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">0.1414 -0.0698 0.9875 -0.1272 0.988 0.0881 0.9817 0.1381 -0.1308</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.175 0.381</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.062 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.058 0.127</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">-0.0817 -0.1911 0.9782 0.5119 0.834 0.2057 0.8551 -0.5176 -0.0297</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.094 -0.059 0.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.02 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1649 0.8291 0.5343 -0.349 -0.4576 0.8178 0.9225 -0.3213 0.2138</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.27 -0.195 0.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.07 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.065 0.155</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">0.0525 0.0081 0.9986 0.4751 0.8793 -0.0321 0.8783 -0.4762 -0.0424</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.235 0.563</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.084 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.078 0.188</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2327 0.365 0.9015 0.2288 0.8804 -0.4155 0.9452 -0.3029 -0.1214</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.175 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.062 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.058 0.128</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">0.0662 0.9954 -0.0697 0.2386 0.052 0.9697 0.9689 -0.0808 -0.234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1165 -0.1065 0.223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.631 -14.293 29.925</vector3>
                     <vector3 dictRef="g:coupling.g">-5.578 -5.1 10.678</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.214 -4.768 9.982</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">0.035 0.8137 -0.5803 0.2678 0.5518 0.7899 0.9628 -0.183 -0.1986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2309 -0.2224 0.4533</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.906 -8.576 17.482</vector3>
                     <vector3 dictRef="g:coupling.g">-3.178 -3.06 6.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.971 -2.861 5.831</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.018 0.9776 0.2096 0.1835 -0.2029 0.9619 0.9829 0.0558 -0.1758</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0027 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.732 -0.369 2.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.618 -0.132 0.75</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.578 -0.123 0.701</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">0.1743 0.9821 -0.0718 0.0967 0.0555 0.9938 0.9799 -0.1802 -0.0853</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 -0.008 0.0256</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.371 -1.068 3.439</vector3>
                     <vector3 dictRef="g:coupling.g">-0.846 -0.381 1.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.791 -0.356 1.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.46 0.648 0.6071 0.8714 0.4608 0.1684 0.1706 -0.6064 0.7766</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.722 -1.622 3.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.615 -0.579 1.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.575 -0.541 1.116</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">0.2157 0.8408 -0.4966 0.9319 -0.3291 -0.1523 0.2915 0.4299 0.8545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.003 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.021 -1.611 3.632</vector3>
                     <vector3 dictRef="g:coupling.g">-0.721 -0.575 1.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.674 -0.537 1.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1655 0.7223 0.6715 0.1369 -0.6911 0.7096 0.9767 -0.0255 -0.2133</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2323 -0.2242 0.4565</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.96 -8.646 17.606</vector3>
                     <vector3 dictRef="g:coupling.g">-3.197 -3.085 6.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.989 -2.884 5.873</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.0945 0.9942 -0.052 0.2222 0.0298 0.9746 0.9704 -0.1036 -0.2181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1188 -0.104 0.2228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.34 -17.8 38.14</vector3>
                     <vector3 dictRef="g:coupling.g">-7.258 -6.352 13.609</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.785 -5.937 12.722</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7254 -0.2034 0.6576 -0.6852 -0.1223 0.718 0.0657 0.9714 0.2281</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0013 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.215 -0.177 1.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.434 -0.063 0.497</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.405 -0.059 0.464</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">0.8293 -0.4605 -0.3166 0.4808 0.2991 0.8242 0.2848 0.8357 -0.4695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0041 0.0114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.977 -0.549 1.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.348 -0.196 0.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.183 0.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.874 0.4614 0.1524 0.2277 -0.6659 0.7105 -0.4293 0.5863 0.687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -9.0E-4 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.046 -0.115 1.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.373 -0.041 0.414</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.349 -0.039 0.387</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">0.4496 -0.1328 0.8833 0.8675 -0.1709 -0.4672 0.213 0.9763 0.0384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -4.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.479 -0.047 0.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.017 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.016 0.176</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3739 -0.0163 0.9273 0.9124 0.186 -0.3646 -0.1665 0.9824 0.0844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0014 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.611 -0.184 0.794</vector3>
                     <vector3 dictRef="g:coupling.g">-0.218 -0.066 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.204 -0.061 0.265</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8851 0.0413 -0.4635 0.2003 0.8651 0.4598 0.42 -0.4998 0.7575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -1.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.397 -0.017 0.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.006 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.132 -0.006 0.138</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">0.2767 -0.0585 0.9592 0.9035 -0.3242 -0.2804 0.3273 0.9442 -0.0369</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.375 0.82</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.134 0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.125 0.273</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">0.6207 0.0183 0.7838 0.7083 0.4157 -0.5705 -0.3363 0.9093 0.2451</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.555 -0.473 1.028</vector3>
                     <vector3 dictRef="g:coupling.g">-0.198 -0.169 0.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.185 -0.158 0.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9536 0.0461 -0.2977 0.3012 -0.1587 0.9403 0.0039 0.9863 0.1652</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.3 0.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.107 0.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.1 0.247</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">0.1217 -0.0243 0.9923 0.9559 -0.2663 -0.1238 0.2672 0.9636 -0.0091</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.005 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.883 -0.666 1.549</vector3>
                     <vector3 dictRef="g:coupling.g">-0.315 -0.237 0.553</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.222 0.517</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">-0.4999 0.7343 -0.4593 -0.278 0.3662 0.8881 0.8203 0.5716 0.0211</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0047 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.871 -0.625 1.496</vector3>
                     <vector3 dictRef="g:coupling.g">-0.311 -0.223 0.534</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.291 -0.209 0.499</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">0.8542 0.2951 -0.4282 0.4284 0.0672 0.9011 -0.2947 0.9531 0.069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0031 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.712 -0.42 1.133</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.15 0.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.14 0.378</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">0.0179 0.0731 0.9972 0.9087 -0.4172 0.0142 0.417 0.9059 -0.0739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.187 0.523</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.067 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.062 0.174</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">0.1814 -0.0457 0.9824 0.9834 0.0016 -0.1815 0.0067 0.999 0.0452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0011 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.15 0.446</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.053 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.05 0.149</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">0.9615 -0.2504 -0.1132 0.0858 -0.1179 0.9893 0.2611 0.9609 0.0919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.078 0.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.028 0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.026 0.083</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">0.5311 -0.3951 0.7496 -0.5767 0.4796 0.6614 0.6208 0.7835 -0.0269</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.476 -0.455 0.931</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.162 0.332</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.152 0.311</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">0.8504 0.1465 -0.5054 0.5122 -0.0101 0.8588 -0.1207 0.9892 0.0836</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.46 -0.422 0.882</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.151 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.141 0.294</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">0.9378 -0.2519 -0.2388 0.2336 -0.0508 0.971 0.2567 0.9664 -0.0112</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.304 0.641</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.109 0.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.102 0.214</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">-0.2986 0.8498 -0.4343 -0.3029 0.3472 0.8875 0.905 0.3966 0.1538</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.378 -0.255 0.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.135 -0.091 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.085 0.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3409 0.9343 -0.1045 -0.1372 0.0606 0.9887 0.93 0.3514 0.1075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0026 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.525 -0.353 0.878</vector3>
                     <vector3 dictRef="g:coupling.g">-0.187 -0.126 0.313</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.175 -0.118 0.293</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4052 0.9045 0.1327 -0.1914 -0.2258 0.9552 0.894 0.3617 0.2646</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.138 0.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.049 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.046 0.098</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">-0.0366 0.9308 -0.3636 -0.2632 0.342 0.9021 0.9641 0.1287 0.2325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0029 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.25 -1.528 3.778</vector3>
                     <vector3 dictRef="g:coupling.g">-0.803 -0.545 1.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.751 -0.51 1.26</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">-0.4011 0.9127 -0.0784 0.1949 0.1687 0.9662 0.8951 0.3723 -0.2455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0033 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.543 -1.779 4.322</vector3>
                     <vector3 dictRef="g:coupling.g">-0.908 -0.635 1.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.848 -0.593 1.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1174 0.1459 0.9823 -0.0963 0.9862 -0.135 0.9884 0.0788 -0.1299</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.818 -0.733 1.552</vector3>
                     <vector3 dictRef="g:coupling.g">-0.292 -0.262 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.273 -0.245 0.518</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">-0.3083 0.7786 0.5466 0.4667 -0.377 0.8001 0.829 0.5017 -0.2471</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.719 -0.62 1.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.221 0.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.24 -0.207 0.446</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5292 0.8112 0.2486 -0.2466 -0.4274 0.8698 0.8118 0.399 0.4263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.577 -0.524 1.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 -0.187 0.393</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.175 0.367</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5014 0.8593 0.1006 -0.1042 -0.1754 0.979 0.8589 0.4804 0.1775</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.404 -0.371 0.774</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.132 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.124 0.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1943 0.9805 -0.0285 -0.2449 -0.0204 0.9693 0.9499 0.1953 0.2441</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.466 -0.434 0.9</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.155 0.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.145 0.3</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7004 0.6152 -0.3618 0.4534 0.0079 0.8913 -0.5512 0.7883 0.2734</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0018 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.41 -0.248 0.658</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.089 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.083 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8174 0.5744 0.0441 0.3418 -0.545 0.7656 -0.4638 0.6107 0.6418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.192 0.403</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.069 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.064 0.134</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">0.7636 0.6059 -0.2231 0.2683 0.0166 0.9632 -0.5873 0.7953 0.1499</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -7.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.1 0.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.036 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.033 0.098</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4374 0.7284 -0.5273 0.5561 0.2417 0.7952 0.7067 -0.6411 -0.2994</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0023 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.94 -1.238 4.178</vector3>
                     <vector3 dictRef="g:coupling.g">-1.049 -0.442 1.491</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.981 -0.413 1.394</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8712 0.4776 0.1138 -0.295 0.6944 -0.6564 -0.3925 0.5383 0.7458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.133 -1.022 2.155</vector3>
                     <vector3 dictRef="g:coupling.g">-0.404 -0.364 0.769</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.378 -0.341 0.719</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">0.3931 0.8543 -0.34 0.6685 -0.0117 0.7436 0.6313 -0.5197 -0.5757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.587 -0.518 1.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.185 0.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.173 0.369</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">0.82 0.5431 -0.1806 0.4365 -0.3893 0.8111 -0.3702 0.744 0.5563</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.469 0.971</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.167 0.347</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.156 0.324</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">0.8245 0.5657 0.0147 -0.0175 -4.0E-4 0.9998 -0.5656 0.8246 -0.0096</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.79 -0.604 1.394</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.215 0.497</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.263 -0.201 0.465</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7475 0.513 -0.422 0.4485 0.0788 0.8903 -0.49 0.8548 0.1712</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.422 -0.379 0.801</vector3>
                     <vector3 dictRef="g:coupling.g">-0.151 -0.135 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.127 0.267</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3259 -0.5752 0.7502 0.595 0.4918 0.6356 0.7346 -0.6536 -0.182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.52 -0.486 1.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.173 0.359</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.174 -0.162 0.336</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.628 0.3932 0.6715 -0.6025 -0.3004 0.7394 -0.4925 0.869 -0.0483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0075 0.0172</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.3 -1.009 2.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.36 0.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.337 0.77</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5109 0.8538 -0.1003 -0.2748 0.2727 0.922 0.8146 -0.4435 0.3739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0013 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.307 -0.18 0.487</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.064 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.06 0.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6505 0.7585 0.0395 0.2498 -0.2629 0.9319 0.7172 -0.5964 -0.3605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.23 -0.183 0.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.065 0.147</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.061 0.138</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">0.4863 0.6365 0.5986 -0.4189 -0.4314 0.799 0.7668 -0.6393 0.0569</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0056 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.024 -3.004 8.029</vector3>
                     <vector3 dictRef="g:coupling.g">-1.793 -1.072 2.865</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.676 -1.002 2.678</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">0.5643 0.7753 -0.2838 -0.133 0.4246 0.8955 0.8148 -0.4676 0.3427</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0017 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.276 -0.905 2.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.455 -0.323 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.426 -0.302 0.727</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">0.3205 0.7968 -0.5122 0.0462 0.5269 0.8486 0.9461 -0.2956 0.1321</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.691 -0.656 1.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.247 -0.234 0.481</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.231 -0.219 0.45</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">0.6019 0.5832 -0.5455 0.2596 0.5031 0.8243 0.7552 -0.6378 0.1514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.621 -0.503 1.123</vector3>
                     <vector3 dictRef="g:coupling.g">-0.221 -0.179 0.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.207 -0.168 0.375</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">0.8029 0.5718 0.1686 0.2113 -0.5374 0.8164 -0.5575 0.6199 0.5523</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.043 -0.833 1.876</vector3>
                     <vector3 dictRef="g:coupling.g">-0.372 -0.297 0.669</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.348 -0.278 0.626</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">0.7256 0.6589 0.1986 0.0975 -0.3841 0.9181 0.6812 -0.6468 -0.3429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.542 -0.462 1.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.165 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.154 0.335</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">0.5166 0.7417 0.4277 0.1313 -0.5623 0.8165 0.8461 -0.3656 -0.3878</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.779 -0.642 1.421</vector3>
                     <vector3 dictRef="g:coupling.g">-0.278 -0.229 0.507</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.26 -0.214 0.474</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5147 0.7417 0.43 0.525 -0.1239 0.8421 0.6779 0.6592 -0.3256</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0018 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.351 -0.245 0.596</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.087 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.082 0.199</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2004 0.4759 0.8564 -0.578 0.6484 -0.4955 0.7911 0.5942 -0.1452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.134 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.048 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.045 0.106</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7199 -0.6856 -0.108 0.5501 0.4688 0.6911 -0.4231 -0.557 0.7147</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -7.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.223 -0.093 0.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.033 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.031 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1083 0.7715 0.6269 0.5536 -0.477 0.6826 0.8257 0.421 -0.3755</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0027 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.399 -1.448 3.846</vector3>
                     <vector3 dictRef="g:coupling.g">-0.856 -0.517 1.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.8 -0.483 1.283</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4099 0.4531 0.7916 -0.4894 0.6231 -0.6101 0.7697 0.6375 0.0336</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.73 -0.605 1.336</vector3>
                     <vector3 dictRef="g:coupling.g">-0.261 -0.216 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.244 -0.202 0.446</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.087 0.5761 0.8127 -0.5439 0.656 -0.5233 0.8346 0.4876 -0.2563</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.496 -0.42 0.916</vector3>
                     <vector3 dictRef="g:coupling.g">-0.177 -0.15 0.327</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.166 -0.14 0.306</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3311 0.4786 0.8132 0.6649 -0.4932 0.561 0.6696 0.7264 -0.1549</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.405 -0.368 0.772</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.131 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.123 0.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8107 -0.5826 -0.0586 0.4496 0.5551 0.6998 -0.3751 -0.5937 0.7119</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.897 -0.756 1.653</vector3>
                     <vector3 dictRef="g:coupling.g">-0.32 -0.27 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.299 -0.252 0.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7953 -0.5827 -0.1671 0.4275 0.3437 0.8361 0.4297 0.7364 -0.5225</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.438 -0.42 0.858</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.15 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.14 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0411 0.8205 0.5702 0.7711 -0.3369 0.5403 0.6354 0.4619 -0.6188</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.493 -0.448 0.94</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.16 0.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.149 0.314</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.106 -0.6192 0.778 0.9722 -0.0996 -0.2118 0.2086 0.7789 0.5914</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0213 -8.0E-4 0.0221</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.382 -0.409 11.79</vector3>
                     <vector3 dictRef="g:coupling.g">-4.061 -0.146 4.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.797 -0.136 3.933</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1057 0.959 0.2628 0.0171 -0.266 0.9638 0.9943 -0.0974 -0.0446</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.15 -0.0 1.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.41 -0.0 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.384 -0.0 0.384</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">82</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9431 -0.2987 -0.1459 0.2621 0.3983 0.879 0.2044 0.8673 -0.4539</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0035 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.662 -1.872 4.534</vector3>
                     <vector3 dictRef="g:coupling.g">-0.95 -0.668 1.618</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.888 -0.625 1.512</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">83</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7294 0.5426 0.4166 -0.5903 0.1914 0.7842 -0.3457 0.8179 -0.4599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0032 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.936 -1.699 4.634</vector3>
                     <vector3 dictRef="g:coupling.g">-1.048 -0.606 1.654</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.979 -0.567 1.546</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">84</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.983 0.1824 -0.0205 -0.1665 0.933 0.319 0.0773 -0.3102 0.9475</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.003 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.468 -0.396 0.864</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.141 0.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.132 0.288</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5079 0.747 0.4289 0.8607 -0.4198 -0.2882 0.0352 -0.5155 0.8562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.958 -0.793 1.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.342 -0.283 0.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.264 0.584</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">86</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8786 0.3794 0.2901 -0.4776 0.6937 0.5392 0.0033 -0.6122 0.7907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -4.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.6 -0.058 0.658</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 -0.021 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.019 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9265 0.2697 0.2626 -0.2419 0.961 -0.1338 -0.2884 0.0604 0.9556</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0029 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.159 -1.532 3.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.77 -0.547 1.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.72 -0.511 1.231</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.66 0.7459 -0.0891 0.5741 0.5774 0.5805 -0.4845 -0.332 0.8093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.099 -0.941 2.04</vector3>
                     <vector3 dictRef="g:coupling.g">-0.392 -0.336 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 -0.314 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9086 0.3648 0.2035 -0.3719 0.9283 -0.0035 -0.1902 -0.0725 0.9791</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.736 -0.598 1.334</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.213 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.199 0.445</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.821 -0.4707 -0.3231 0.4962 0.8682 -0.0039 0.2823 -0.1571 0.9464</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0014 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.181 0.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.065 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.06 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">91</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8188 0.3928 -0.4186 -0.2314 0.8932 0.3856 0.5253 -0.2189 0.8223</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.914 -0.855 1.769</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.305 0.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.305 -0.285 0.59</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">92</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0432 0.9858 -0.1623 0.9306 -0.0194 -0.3656 0.3635 0.1668 0.9165</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0024 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.426 -1.254 2.68</vector3>
                     <vector3 dictRef="g:coupling.g">-0.509 -0.447 0.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.476 -0.418 0.894</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT442734.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-28T00:45:49.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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2.13446 2.13692 2.14201 2.15211 2.15567 2.16486 2.16638 2.17986 2.18377 2.19369 2.19644 2.20725 2.21192 2.21867 2.22193 2.22607 2.24189 2.24490 2.24786 2.25182 2.25627 2.26393 2.26502 2.27316 2.28157 2.28272 2.28473 2.29135 2.29637 2.29956 2.31119 2.32389 2.32727 2.33393 2.34384 2.35753 2.36829 2.37047 2.37427 2.37635 2.38260 2.38953 2.39245 2.39829 2.40615 2.41055 2.41810 2.41955 2.42571 2.43061 2.44114 2.44858 2.45064 2.45462 2.46343 2.46544 2.46983 2.47566 2.48039 2.48300 2.48579 2.49596 2.50934 2.51189 2.51397 2.51716 2.51953 2.52234 2.52711 2.53329 2.53703 2.54104 2.54697 2.55607 2.56480 2.57119 2.58019 2.59808 2.60601 2.61109 2.61644 2.62191 2.62534 2.63673 2.65359 2.65680 2.66074 2.66542 2.67006 2.67577 2.68212 2.68335 2.68591 2.68814 2.69280 2.69775 2.70234 2.70697 2.70984 2.71420 2.72216 2.72806 2.73032 2.73255 2.73953 2.74195 2.74863 2.74896 2.75374 2.75915 2.76493 2.77363 2.77841 2.78737 2.79686 2.80280 2.82367 2.83508 2.84116 2.84745 2.87457 2.88888 2.89695 2.90377 2.90706 2.93301 2.93543 2.93929 2.94372 2.95293 2.95557 2.95853 2.96225 2.96800 2.98228 2.98794 2.99473 2.99724 2.99956 3.00050 3.01158 3.01768 3.01961 3.02193 3.02514 3.02888 3.03083 3.03290 3.03474 3.03975 3.04147 3.04192 3.04878 3.06443 3.08849 3.09330 3.11042 3.11588 3.11823 3.12423 3.12681 3.12722 3.13475 3.13605 3.14215 3.14879 3.15172 3.15663 3.15992 3.17266 3.17723 3.18979 3.19988 3.22200 3.22741 3.23960 3.24028 3.26158 3.28548 3.35590 3.36426 3.43808 3.47220 3.58097 3.70039 3.70548 19.10444 19.15562 19.61607 56.78108</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.75236557e-01 -8.05646484e-02 -1.60672966e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6996 -0.2048 -4.0839</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1484</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-242.8384 -253.0844 -268.5786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1797 -4.2632 0.3488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9954 1.7494 -13.7448 -0.1797 -4.2632 0.3488</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">232.3712 -8.6189 11.5264 48.0117 -17.4940 -2.8267 55.1645 4.2085 27.3361 -1.8146</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13057.6747 -9956.7803 -4863.8294 -32.2359 51.5007 36.7123 41.6580 219.4046 -21.6899 -3945.9987 -3127.2689 -2640.9256 -2.7194 -30.5793 -35.8985</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="680">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="679">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="155">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
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               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="154">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">2-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1797.5281077</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750027</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.811E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.072E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.8303074,1.6498682,-10.4801756,-1.6206305,-2.1821245,0.5522073</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C35H55B1I1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3263466 -0.1619935 -1.5909375</array>
               </module>
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                        id="a1"
                        x3="2.99410273"
                        y3="-0.77008131"
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                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a93" order="S"/>
               </bondArray>
               <formula concise="C35H55BIN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">586.1033699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C31H46BN2.C4H9I/c1-20(2)19-32-31-33(29-25(21(3)4)13-11-14-26(29)22(5)6)17-18-34(31)30-27(23(7)8)15-12-16-28(30)24(9)10;1-4(2,3)5/h11-18,20-24,32H,19H2,1-10H3;1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:87,91,42,43,52,53,62,63,72,73,37,28,35,36,27,26,18,17,82,85,41,51,61,71,33,34,25,24,32,23,15,22,16,21;3,7,11,2,1/E:(1,2)(3,4,5,6,7,8,9,10)(11,12)(13,14,15,16)(17,18)(21,22,23,24)(25,26,27,28)(29,30)(33,34);(1,2,3)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3;/rA:94nICCHHHCHHHCHHHC3NC3C3HHNBC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHCCCHHHHHHHCCCHHHHHHHCCCHHHHHHHCCCHHHHHHHHCHHCHCHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;s15;;s16s17;s17;s18;s15s17;s15;s21;s23;s23;s24;s25;s26s27;s26;s27;s28;s16;s32;s32;s33;s34;s35s36;s35;s36;s37;s33;s41;s41;s41;s42;s42;s42;s43;s43;s43;s34;s51;s51;s51;s52;s52;s52;s53;s53;s53;s25;s61;s61;s61;s62;s62;s62;s63;s63;s63;s24;s71;s71;s71;s72;s72;s72;s73;s73;s73;s22;s22;s82;s82;s82;s85;s85;s87;s87;s87;s85;s91;s91;s91;/rC:3.0402,-.1805,1.0219;4.8259,-.3944,-.264;4.3384,-.4251,-1.7092;3.6641,-1.2741,-1.8915;3.807,.4986,-1.98;5.2086,-.5292,-2.3801;5.7332,.8042,-.0079;5.2322,1.7534,-.2426;6.0707,.8406,1.0377;6.6256,.7197,-.6521;5.5215,-1.6978,.1136;5.8525,-1.6922,1.1618;4.869,-2.5692,-.0376;6.4125,-1.8242,-.5256;-1.0333,.1332,-.3214;-1.3299,-.8571,-1.2563;-1.4641,1.0451,-2.3684;-1.5945,-.2944,-2.4929;-1.6005,1.8377,-3.0972;-1.8719,-.9036,-3.3478;-1.1205,1.3167,-1.0563;-.7191,.0238,1.1504;-1.0517,2.6418,-.5274;.1037,3.4073,-.7579;-2.1623,3.1505,.1752;.1063,4.7338,-.3132;-2.1048,4.4756,.6101;-.9869,5.2653,.3583;.9837,5.3596,-.4865;-2.9487,4.9023,1.1546;-.9648,6.3023,.7005;-1.6593,-2.2062,-.9281;-2.9929,-2.5056,-.6051;-.6424,-3.1759,-.9157;-3.3003,-3.8279,-.2712;-.9984,-4.4831,-.5785;-2.3142,-4.8069,-.2587;-4.3266,-4.0929,-.0058;-.2361,-5.2632,-.5532;-2.5703,-5.8342,.0095;-4.0717,-1.4342,-.5642;-4.5223,-1.1674,.8752;-5.2528,-1.7729,-1.4777;-3.6358,-.4986,-.9403;-3.6718,-.8601,1.5007;-5.2726,-.3618,.9002;-4.9746,-2.0632,1.3298;-4.9195,-1.9457,-2.5121;-5.7861,-2.6758,-1.1405;-5.9781,-.9447,-1.4872;.7859,-2.8011,-1.2757;.9891,-2.8505,-2.7957;1.8325,-3.6539,-.5606;.9385,-1.7603,-.9493;.2998,-2.1727,-3.3189;2.0156,-2.553,-3.0614;.821,-3.8696,-3.1795;1.6794,-3.6506,.5287;1.8284,-4.6982,-.9111;2.8371,-3.251,-.7567;-3.3945,2.2945,.428;-4.3815,2.3863,-.742;-4.0809,2.6051,1.7581;-3.051,1.253,.4942;-3.9137,2.0819,-1.6899;-5.2468,1.7269,-.5689;-4.7563,3.4155,-.8621;-3.3621,2.5835,2.5906;-4.5761,3.5892,1.755;-4.8572,1.8528,1.9631;1.3131,2.8301,-1.478;2.6344,3.2642,-.8394;1.3013,3.192,-2.9689;1.2512,1.7339,-1.3894;2.6532,3.0436,.2372;3.4709,2.7261,-1.311;2.8267,4.3394,-.98;.3934,2.8333,-3.4728;1.3512,4.2844,-3.1049;2.1673,2.7464,-3.483;-.4989,1.0929,1.6835;-.6712,-1.3332,1.9939;-1.4937,-2.0092,1.7022;.2441,-1.8958,1.7208;-.7049,-1.1699,3.5265;-.6964,-2.1839,3.9674;-1.996,-.491,3.9871;-2.0818,.5204,3.5567;-2.8814,-1.0656,3.6714;-2.0336,-.3951,5.084;.5255,-.4404,4.0659;1.4529,-.9636,3.7816;.5844,.5871,3.6734;.5028,-.3781,5.1658;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 12 12 1 1 14 11 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1 12 1 1 12 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 0 0 1 1 2 3 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "68_a_tBuI.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="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">1 2 2 2 3 3 3 4 5 7 7 7 8 11 11 11 13 15 15 15 16 16 17 17 17 18 21 22 22 23 23 24 24 25 25 26 26 27 27 28 32 32 33 33 34 34 35 35 36 36 37 41 41 41 42 42 42 43 43 43 51 51 51 52 52 52 53 53 53 61 61 61 62 62 62 63 63 63 71 71 71 72 72 72 73 73 73 82 82 82 85 85 85 87 87 87 91 91 91</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 3 7 11 4 5 6 60 76 8 9 10 75 12 13 14 60 16 21 22 18 32 18 19 21 20 23 81 82 24 25 26 71 27 61 28 29 28 30 31 33 34 35 41 36 51 37 38 37 39 40 42 43 44 45 46 47 48 49 50 52 53 54 55 56 57 58 59 60 62 63 64 65 66 67 68 69 70 72 73 74 75 76 77 78 79 80 83 84 85 86 87 91 88 89 90 92 93 94</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="99">2.2108 1.5256 1.5249 1.5249 1.0995 1.0995 1.1037 2.4248 2.3499 1.0987 1.0993 1.1038 2.9234 1.0992 1.0991 1.1038 2.2606 1.3937 1.3958 1.509 1.3841 1.4271 1.3516 1.0854 1.3833 1.0858 1.4284 1.2147 1.5985 1.405 1.4092 1.3991 1.5213 1.3958 1.5214 1.3887 1.0915 1.3917 1.0912 1.0923 1.4045 1.4051 1.398 1.521 1.3962 1.5199 1.3896 1.0927 1.3923 1.091 1.0922 1.5317 1.5311 1.0986 1.0996 1.1012 1.1017 1.1005 1.1015 1.101 1.5343 1.5277 1.1014 1.0993 1.1013 1.1019 1.1 1.1016 1.1001 1.5334 1.5287 1.0987 1.1 1.1017 1.1019 1.1 1.1017 1.1003 1.5304 1.5342 1.1016 1.0991 1.1008 1.1013 1.0985 1.1019 1.1013 1.1039 1.1085 1.5416 1.1057 1.5297 1.5287 1.1025 1.1017 1.1017 1.1021 1.1016 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="183">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="183">1 1 1 3 3 7 2 2 2 4 4 5 3 3 2 2 2 8 8 9 7 2 2 2 12 12 13 11 16 16 21 15 15 18 18 18 19 16 16 17 15 15 17 15 15 81 21 21 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 16 16 33 32 32 35 32 32 36 33 33 37 34 34 37 35 35 36 33 33 33 42 42 43 41 41 41 45 45 46 41 41 41 48 48 49 34 34 34 52 52 53 51 51 51 55 55 56 51 51 51 58 58 59 4 4 13 25 25 25 62 62 63 61 61 61 65 65 66 61 61 61 68 68 69 24 24 24 72 72 73 71 71 71 75 75 76 71 71 71 78 78 79 8 5 22 22 22 83 83 84 82 82 82 86 86 87 85 85 85 88 88 89 85 85 85 92 92 93</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="183">2 2 2 2 2 2 3 3 3 3 3 3 4 5 7 7 7 7 7 7 8 11 11 11 11 11 11 13 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 51 51 51 51 51 51 52 52 52 52 52 52 53 53 53 53 53 53 60 60 60 61 61 61 61 61 61 62 62 62 62 62 62 63 63 63 63 63 63 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 75 76 82 82 82 82 82 82 85 85 85 85 85 85 87 87 87 87 87 87 91 91 91 91 91 91</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="183">3 7 11 7 11 11 4 5 6 5 6 6 60 76 8 9 10 9 10 10 75 12 13 14 13 14 14 60 21 22 22 18 32 32 19 21 21 17 20 20 17 23 23 81 82 82 24 25 25 26 71 71 27 61 61 28 29 29 28 30 30 27 31 31 33 34 34 35 41 41 36 51 51 37 38 38 37 39 39 36 40 40 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 13 53 53 62 63 64 63 64 64 65 66 67 66 67 67 68 69 70 69 70 70 72 73 74 73 74 74 75 76 77 76 77 77 78 79 80 79 80 80 72 72 83 84 85 84 85 85 86 87 91 87 91 91 88 89 90 89 90 90 92 93 94 93 94 94</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="183">107.1502 107.872 107.8864 111.41 111.2906 111.0268 111.6294 111.7677 109.0167 108.1517 108.05 108.0959 139.567 142.6849 111.8306 111.6169 108.838 108.329 108.0675 108.0272 138.4638 111.6603 111.8898 108.8297 108.2988 108.0387 107.9864 144.734 103.6524 130.3204 126.012 110.556 124.5113 123.0705 130.5265 107.8119 121.6533 107.5877 121.6142 130.7843 110.3897 126.0642 123.0432 113.7041 125.6247 120.6704 118.9662 118.7833 122.2243 117.7734 121.6475 120.5763 117.7446 121.1986 121.0458 121.003 119.6484 119.3457 121.0265 119.6582 119.3153 120.1767 119.9281 119.8911 118.2692 119.1682 122.5523 117.7335 121.973 120.2566 117.6287 120.5195 121.8477 120.8234 119.5964 119.5767 120.9413 119.7986 119.2567 120.3184 119.892 119.7884 110.8925 112.0412 108.0141 111.8558 106.8661 106.8744 110.8386 110.4359 111.5286 108.0375 108.0628 107.8053 111.2186 111.8524 110.3012 107.7931 108.0335 107.4774 110.5588 113.2821 107.0407 110.7937 107.8002 107.0856 111.631 110.7155 110.7757 107.6394 107.9918 107.9389 111.5046 112.1923 109.7412 108.5051 107.6093 107.0874 66.1996 133.9073 150.9992 111.1499 113.1965 106.8712 111.2646 107.6946 106.2929 111.5422 110.4808 110.9807 107.6861 108.0129 107.9952 111.1617 112.3904 109.8739 108.2659 107.8528 107.1098 112.4071 111.3697 107.1446 110.1978 107.2911 108.2111 111.5077 109.7976 111.9924 107.9681 108.5404 106.8459 112.0275 110.6997 110.6178 107.7301 107.6744 107.9296 86.7299 133.9456 110.9773 108.9979 115.7227 103.8478 108.1395 108.468 107.4026 111.3974 112.5644 107.0676 106.8977 111.1764 110.814 111.1312 111.545 107.6938 107.8313 107.6559 111.0848 111.2506 111.2666 107.8097 107.5587 107.6948</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="183">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="266">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="266">1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 2 5 6 2 4 6 3 3 3 2 9 10 7 2 12 14 11 11 21 21 22 22 16 16 22 22 16 16 21 21 15 15 32 32 15 15 18 18 19 19 21 21 18 18 19 19 15 15 17 17 15 15 15 81 81 81 21 21 25 25 21 21 24 24 23 23 71 71 23 23 23 26 26 26 23 23 61 61 23 23 23 27 27 27 24 24 29 29 25 25 30 30 16 16 34 34 16 16 33 33 32 32 41 41 32 32 32 35 35 35 32 32 51 51 32 32 32 36 36 36 33 33 38 38 34 34 39 39 33 33 33 43 43 43 44 44 44 33 33 33 42 42 42 44 44 44 34 34 34 53 53 53 54 54 54 34 34 34 52 52 52 54 54 54 51 51 58 58 59 59 25 25 25 63 63 63 64 64 64 25 25 25 62 62 62 64 64 64 24 24 24 73 73 73 74 74 74 24 24 24 72 72 72 74 74 74 71 76 77 71 75 77 22 22 22 83 83 83 84 84 84 82 82 82 86 86 86 91 91 91 82 82 82 86 86 86 87 87 87</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="266">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 7 7 7 8 11 11 11 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 34 35 35 35 35 36 36 36 36 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51 53 53 53 53 53 53 61 61 61 61 61 61 61 61 61 61 61 61 61 61 61 61 61 61 71 71 71 71 71 71 71 71 71 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 82 82 82 82 82 82 82 82 82 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85 85</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="266">3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 4 4 4 5 5 5 60 60 76 8 8 8 75 13 13 13 60 60 16 16 16 16 21 21 21 21 22 22 22 22 18 18 18 18 32 32 32 32 18 18 18 18 21 21 21 21 23 23 23 23 82 82 82 82 82 82 24 24 24 24 25 25 25 25 26 26 26 26 71 71 71 71 71 71 27 27 27 27 61 61 61 61 61 61 28 28 28 28 28 28 28 28 33 33 33 33 34 34 34 34 35 35 35 35 41 41 41 41 41 41 36 36 36 36 51 51 51 51 51 51 37 37 37 37 37 37 37 37 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 53 53 53 60 60 60 60 60 60 62 62 62 62 62 62 62 62 62 63 63 63 63 63 63 63 63 63 72 72 72 72 72 72 72 72 72 73 73 73 73 73 73 73 73 73 75 75 75 76 76 76 85 85 85 85 85 85 85 85 85 87 87 87 87 87 87 87 87 87 91 91 91 91 91 91 91 91 91</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="266">4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 60 60 60 76 76 76 13 53 72 75 75 75 72 60 60 60 4 53 18 32 18 32 17 23 17 23 81 82 81 82 17 20 17 20 33 34 33 34 16 20 16 20 15 23 15 23 24 25 24 25 83 84 85 83 84 85 26 71 26 71 27 61 27 61 28 29 28 29 72 73 74 72 73 74 28 30 28 30 62 63 64 62 63 64 27 31 27 31 26 31 26 31 35 41 35 41 36 51 36 51 37 38 37 38 42 43 44 42 43 44 37 39 37 39 52 53 54 52 53 54 36 40 36 40 35 40 35 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 4 13 4 13 4 13 65 66 67 65 66 67 65 66 67 68 69 70 68 69 70 68 69 70 75 76 77 75 76 77 75 76 77 78 79 80 78 79 80 78 79 80 8 8 8 5 5 5 86 87 91 86 87 91 86 87 91 88 89 90 88 89 90 88 89 90 92 93 94 92 93 94 92 93 94</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="266">-60.8348 60.4439 179.8759 -178.6084 -57.3298 62.1023 56.8901 178.1687 -62.3993 -59.9977 61.5452 -179.3168 57.3395 178.8824 -61.9796 -178.0108 -56.4679 62.6701 -61.2596 60.3175 179.567 -178.5381 -56.961 62.2886 56.7448 178.3219 -62.4285 -6.8949 -130.25 112.9655 17.1177 140.389 -102.8562 -26.7916 127.6631 -106.028 45.8341 -77.5861 165.6068 -130.8608 2.1117 125.6049 -117.634 30.5397 -109.6076 -0.4998 -165.3133 178.1185 13.3049 0.4537 172.473 -178.244 -6.2246 179.751 -0.5865 -1.909 177.7535 0.37 -178.414 165.4429 -13.3411 84.5395 -94.3267 -78.4409 102.6929 -179.0087 -0.3764 -0.0723 178.56 -0.2485 -172.5542 178.8018 6.496 107.4313 -74.3875 -81.5 96.6812 -40.5024 73.2698 -164.2005 139.1382 -107.0896 15.4401 175.455 -3.9334 -2.6606 177.951 -176.0794 2.7263 2.0396 -179.1548 1.3321 -179.2932 -179.2727 0.102 -139.2343 96.5463 -21.6117 41.3942 -82.8251 159.0168 -0.0662 179.8275 -178.8738 1.0199 -87.2385 146.6857 30.0119 91.5277 -34.5481 -151.2218 0.547 179.8148 -178.8296 0.4383 -1.2021 179.5298 178.9038 -0.3643 -179.3157 -1.5225 -0.4902 177.3029 179.4315 -1.2874 0.6162 179.8973 0.1248 179.4368 -177.7078 1.6041 -109.8776 124.3596 6.9104 67.8609 -57.9018 -175.351 -0.3813 -179.7104 -179.6523 1.0186 -85.097 149.8631 32.0607 94.1532 -30.8867 -148.6891 0.0924 179.687 -179.2197 0.3749 0.0408 -179.5542 179.3735 -0.2215 57.9556 177.6512 -62.4952 -176.1781 -56.4825 63.3711 -59.536 60.1596 -179.9868 -55.7282 64.8612 -175.5766 179.0377 -60.373 59.1892 62.4006 -177.01 -57.4478 58.5678 178.4674 -61.8189 -174.9923 -55.0927 64.621 -58.1206 61.779 -178.5073 -53.4074 68.5411 -172.5416 -178.3207 -56.3721 62.5451 64.3687 -173.6827 -54.7655 5.7192 131.2494 -115.782 9.7483 127.7346 -106.7351 57.636 177.3783 -62.8576 -175.2252 -55.483 64.2811 -59.1116 60.6307 -179.6052 -51.4163 70.1156 -170.7235 -177.4309 -55.899 63.2619 65.5978 -172.8703 -53.7094 53.3304 172.9512 -68.5228 178.1959 -62.1833 56.3427 -64.2053 55.4155 173.9415 -58.3797 61.8893 -178.5216 176.1631 -63.5679 56.0212 59.1346 179.4036 -61.0073 129.3482 8.6504 -106.8234 -42.5252 79.2358 -164.1833 178.3469 61.3999 -64.2596 53.1781 -63.7689 170.5715 -58.8432 -175.7901 58.5503 -61.2286 58.475 178.6196 -178.3791 -58.6755 61.4691 65.1966 -175.0998 -54.9551 -57.4783 62.6316 -177.2815 60.2139 -179.6762 -59.5892 176.7424 -63.1477 56.9392</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="266">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</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"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000019 0.000002 0.013330 0.001736</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.971226e-07</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">873</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">833</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">833</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1402</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">873</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">154</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">5376.1782612267</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">94</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">-0.1174297271</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C35H55BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0953389 0.0729021 0.0561046</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</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= 848 841 841 843 848 MxSgAt= 94 MxSgA2= 94.</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">-1797.52810772823</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1797.52810773</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7559</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.594744367453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.484810285351e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.079769546832e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1571317550 LenY=  1570554548</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">0.7559</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    94.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     95 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=11111111111111111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">28622 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1572864000 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 285 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">285 vectors produced by pass 0 Test12= 2.10D-13 1.00D-09 XBig12= 4.24D+02 4.55D+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">285 vectors produced by pass 1 Test12= 2.10D-13 1.00D-09 XBig12= 3.73D+01 7.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">284 vectors produced by pass 2 Test12= 2.10D-13 1.00D-09 XBig12= 1.15D+00 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">282 vectors produced by pass 3 Test12= 2.10D-13 1.00D-09 XBig12= 1.41D-02 1.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">282 vectors produced by pass 4 Test12= 2.10D-13 1.00D-09 XBig12= 1.45D-04 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">282 vectors produced by pass 5 Test12= 2.10D-13 1.00D-09 XBig12= 1.33D-06 7.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">257 vectors produced by pass 6 Test12= 2.10D-13 1.00D-09 XBig12= 1.21D-08 6.53D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 7 Test12= 2.10D-13 1.00D-09 XBig12= 9.81D-11 5.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 8 Test12= 2.10D-13 1.00D-09 XBig12= 8.86D-13 3.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 9 Test12= 2.10D-13 1.00D-09 XBig12= 1.28D-14 4.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 10 Test12= 2.10D-13 1.00D-09 XBig12= 3.44D-15 1.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 11 Test12= 2.10D-13 1.00D-09 XBig12= 4.21D-15 2.33D-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 2077 with 285 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 435.83 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">477.871 3.903 459.109 -27.770 3.868 370.518</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">500.127 3.607 503.287 -33.122 3.919 440.292</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="94">I C C H H H C H H H C H H H C N C C H H N B C C C C C C H H H C C C C C C H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H H C H H C H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 14 13 13 1 1 14 11 13 13 13 13 13 13 1 1 1 13 13 13 13 13 13 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 1 13 1 1 13 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.00002 0.00339 -0.00021 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00015 0.00025 0.00003 0.00002 0.00021 -0.00713 0.06702 -0.00574 -0.00376 -0.00039 -0.00055 0.06222 0.03846 -0.00933 0.00860 0.00856 0.00020 0.00228 0.00060 0.00009 0.00010 -0.00005 -0.00608 0.01104 0.00743 0.00141 0.00040 0.00008 0.00015 0.00006 -0.00001 -0.00082 0.00279 0.00009 0.00008 0.00001 -0.00003 0.00006 -0.00000 -0.00001 -0.00000 -0.00072 -0.00010 0.00012 0.00007 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00700 -0.00036 -0.00052 -0.00037 0.00001 0.00003 0.00025 0.00002 0.00003 0.00001 -0.00096 0.00028 0.00008 0.00007 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00575 -0.01837 0.00451 0.00877 0.00182 -0.00024 0.00058 0.00023 -0.00003 0.00002 -0.00045 0.00001 0.00013 0.00004</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.01884 3.80826 -0.23131 0.01720 0.01939 0.05863 -0.02201 0.06947 0.10843 0.66725 0.27915 0.15166 0.09692 0.94432 -8.01828 21.65471 -6.45387 -4.22931 -1.75154 -2.47342 20.10290 55.16813 -10.48821 9.67129 9.61965 0.22823 2.55822 0.67149 0.40203 0.44439 -0.24455 -6.83545 12.40628 8.34745 1.58121 0.45240 0.08625 0.67937 0.25718 -0.05064 -0.92300 3.14039 0.09572 0.34031 0.04713 -0.14805 0.27236 -0.00127 -0.05227 -0.01602 -0.81421 -0.11266 0.13755 0.29324 0.00211 -0.00715 0.02789 0.06360 -0.01280 -0.02511 7.86704 -0.39966 -0.58788 -1.65743 0.04769 0.12319 1.12895 0.10447 0.11927 0.04438 -1.07982 0.31635 0.09190 0.30882 -0.01241 -0.00561 -0.04482 -0.07109 -0.00699 0.04403 -25.71748 -20.65353 20.15800 39.18435 2.04904 -1.07267 0.65222 1.02718 -0.13257 0.08580 -0.50640 0.03249 0.59305 0.19896</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.00672 1.35888 -0.08254 0.00614 0.00692 0.02092 -0.00785 0.02479 0.03869 0.23809 0.09961 0.05412 0.03458 0.33696 -2.86112 7.72694 -2.30290 -1.50912 -0.62499 -0.88258 7.17321 19.68536 -3.74245 3.45096 3.43253 0.08144 0.91284 0.23960 0.14345 0.15857 -0.08726 -2.43906 4.42687 2.97858 0.56421 0.16143 0.03078 0.24242 0.09177 -0.01807 -0.32935 1.12057 0.03415 0.12143 0.01682 -0.05283 0.09718 -0.00045 -0.01865 -0.00572 -0.29053 -0.04020 0.04908 0.10463 0.00075 -0.00255 0.00995 0.02269 -0.00457 -0.00896 2.80715 -0.14261 -0.20977 -0.59141 0.01702 0.04396 0.40284 0.03728 0.04256 0.01584 -0.38531 0.11288 0.03279 0.11019 -0.00443 -0.00200 -0.01599 -0.02537 -0.00249 0.01571 -9.17664 -7.36969 7.19288 13.98195 0.73115 -0.38276 0.23273 0.36652 -0.04730 0.03062 -0.18070 0.01159 0.21161 0.07099</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.00628 1.27030 -0.07716 0.00574 0.00647 0.01956 -0.00734 0.02317 0.03617 0.22257 0.09311 0.05059 0.03233 0.31499 -2.67461 7.22323 -2.15278 -1.41074 -0.58425 -0.82505 6.70561 18.40211 -3.49849 3.22599 3.20877 0.07613 0.85333 0.22398 0.13410 0.14823 -0.08157 -2.28006 4.13829 2.78441 0.52743 0.15090 0.02877 0.22661 0.08579 -0.01689 -0.30788 1.04752 0.03193 0.11352 0.01572 -0.04938 0.09085 -0.00042 -0.01744 -0.00534 -0.27159 -0.03758 0.04588 0.09781 0.00070 -0.00238 0.00930 0.02121 -0.00427 -0.00838 2.62416 -0.13331 -0.19610 -0.55286 0.01591 0.04109 0.37658 0.03485 0.03978 0.01480 -0.36019 0.10552 0.03065 0.10301 -0.00414 -0.00187 -0.01495 -0.02371 -0.00233 0.01469 -8.57843 -6.88928 6.72399 13.07049 0.68349 -0.35780 0.21756 0.34263 -0.04422 0.02862 -0.16892 0.01084 0.19782 0.06636</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="94">0.001265 0.006061 0.001210 0.001209 0.001352 0.000670 0.000903 0.000907 0.000786 0.000674 0.000715 0.000684 0.000713 0.000605 0.202758 0.403998 0.015025 0.023996 -0.002809 -0.002220 0.424849 0.203588 -0.005340 -0.005029 -0.004402 -0.000808 -0.001612 -0.001777 -0.000473 -0.000628 -0.000802 -0.003805 0.005520 -0.003715 -0.000474 -0.001152 -0.001043 0.000137 -0.000806 -0.000506 0.003438 0.005157 0.001528 0.006377 0.005596 0.002807 0.001343 0.000997 0.000873 0.001440 -0.000389 -0.000571 -0.000142 0.002139 -0.001157 0.000222 -0.000551 -0.000171 -0.000224 0.000592 -0.002378 0.001709 0.000774 0.005633 0.001922 0.002126 0.000716 -0.000237 0.000330 0.001497 0.000845 0.001092 -0.000650 0.004031 0.000981 0.000956 0.000261 -0.000955 -0.000367 0.000211 -0.000002 0.008379 -0.004324 -0.002999 -0.003411 -0.001560 -0.003549 -0.003065 -0.000581 -0.001203 -0.001494 -0.000320 -0.001376 -0.000782</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">-0.001700 -0.004498 -0.000835 -0.000827 -0.001029 -0.000523 -0.000304 -0.000307 -0.000395 -0.000308 -0.000025 -0.000335 -0.000102 -0.000240 -0.114242 -0.205388 -0.012400 -0.016235 0.000304 -0.001747 -0.227975 -0.115119 0.009397 0.006033 0.000934 0.003664 0.005665 0.000671 0.001293 0.001439 0.001335 0.010360 -0.000482 0.007192 0.002940 0.003309 0.001616 0.000736 0.001598 0.001080 -0.001520 -0.002618 -0.000724 -0.003872 -0.002943 -0.001351 -0.000350 -0.000563 -0.000245 -0.000776 0.001891 0.000176 0.000855 0.000158 -0.000237 -0.000244 0.000597 0.001303 0.000885 0.000263 0.010819 -0.001053 0.000016 0.001287 -0.000849 -0.000944 0.000222 0.000261 0.000218 -0.000828 0.000462 0.000106 -0.000203 -0.002016 0.000296 -0.000239 0.000422 0.000085 0.000501 -0.000341 0.005220 -0.007802 0.005390 0.004075 -0.002068 -0.000392 0.000987 -0.002922 -0.001312 -0.001136 -0.001405 -0.001384 -0.002459 -0.001037</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.000435 -0.001562 -0.000375 -0.000383 -0.000323 -0.000147 -0.000600 -0.000600 -0.000391 -0.000367 -0.000689 -0.000350 -0.000611 -0.000365 -0.088516 -0.198610 -0.002625 -0.007761 0.002505 0.003966 -0.196874 -0.088469 -0.004057 -0.001004 0.003469 -0.002856 -0.004053 0.001106 -0.000820 -0.000812 -0.000533 -0.006554 -0.005038 -0.003477 -0.002465 -0.002157 -0.000573 -0.000873 -0.000792 -0.000574 -0.001918 -0.002538 -0.000804 -0.002505 -0.002654 -0.001456 -0.000993 -0.000434 -0.000628 -0.000664 -0.001502 0.000395 -0.000713 -0.002298 0.001394 0.000023 -0.000045 -0.001132 -0.000660 -0.000854 -0.008441 -0.000657 -0.000790 -0.006921 -0.001072 -0.001182 -0.000938 -0.000024 -0.000549 -0.000669 -0.001307 -0.001198 0.000853 -0.002015 -0.001277 -0.000717 -0.000684 0.000871 -0.000134 0.000130 -0.005218 -0.000577 -0.001067 -0.001076 0.005479 0.001952 0.002562 0.005987 0.001894 0.002339 0.002899 0.001704 0.003835 0.001819</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="94">-0.000093 -0.001385 -0.000221 -0.000647 0.000167 -0.000130 0.000401 0.000469 0.000225 0.000142 -0.000703 -0.000386 -0.000626 -0.000305 -0.026457 -0.119312 0.001188 -0.007592 -0.000907 0.001092 -0.017949 -0.034252 0.001887 0.004898 -0.005190 0.001081 -0.001173 -0.000777 0.000694 -0.000862 -0.000004 0.004254 0.008085 -0.003800 0.001996 0.000039 0.000772 0.001272 -0.000300 0.000454 0.002607 0.003408 0.001097 0.001280 0.004335 0.000331 0.001571 0.001030 0.000912 0.000475 -0.003453 -0.001322 -0.001698 -0.005615 -0.001345 -0.001042 -0.000772 -0.001909 -0.000957 -0.001355 -0.011119 -0.002207 -0.002070 -0.011310 -0.002508 -0.001068 -0.001545 -0.001935 -0.001283 -0.001295 0.003103 0.001617 0.001197 0.003598 0.001829 0.001026 0.001050 0.001130 0.000774 0.000766 0.005065 -0.001698 0.002545 -0.004274 -0.000320 -0.000204 -0.001358 -0.000464 0.001044 -0.000036 0.000089 -0.000601 0.000461 -0.000079</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.003005 -0.005140 -0.000747 -0.000859 -0.000955 -0.000484 -0.000083 -0.000112 0.000218 -0.000142 -0.000019 0.000232 -0.000065 -0.000134 -0.074669 -0.128994 -0.003140 -0.002687 0.001286 0.002530 -0.142702 -0.069063 -0.003512 -0.001232 -0.003729 -0.001244 -0.001206 0.002181 -0.000062 -0.000306 0.000076 -0.000236 -0.000147 0.000560 -0.000183 -0.000192 0.000132 -0.000059 0.000005 0.000008 0.000803 0.000872 0.000771 0.002211 -0.002558 -0.000568 -0.000720 0.001067 0.000330 0.000579 -0.000713 -0.001325 -0.000138 -0.001411 -0.001763 -0.001088 -0.000546 0.000016 -0.000161 -0.000358 -0.000326 0.001562 -0.001158 -0.000200 0.001726 0.000480 0.000421 -0.001617 -0.000664 -0.001326 -0.001208 -0.000323 -0.000845 -0.002955 0.000170 -0.000525 -0.000203 -0.001193 -0.000533 -0.001021 0.001124 -0.000618 -0.000910 0.001182 0.000699 0.000076 -0.001016 -0.002984 -0.002208 -0.000722 0.001500 0.002163 0.002455 0.000785</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.001009 0.000732 0.000079 0.000375 -0.000173 0.000054 -0.000103 -0.000059 0.000094 -0.000015 0.000073 -0.000147 0.000029 0.000017 0.006924 0.028582 -0.002263 0.001201 -0.004458 0.003931 -0.000239 0.008150 0.003626 -0.006532 0.003345 0.000538 0.000653 -0.001160 -0.000071 0.000625 0.000322 -0.000106 0.000809 0.001036 -0.000435 0.000249 0.000195 -0.000043 0.000207 -0.000023 0.000740 0.000472 0.000292 0.000756 -0.000943 -0.000067 -0.000534 0.000498 0.000178 0.000121 0.001724 0.001734 0.000445 0.003174 0.002379 0.000948 0.001123 -0.000033 0.000341 0.000361 -0.001610 -0.000743 0.000945 -0.002195 -0.000774 -0.000120 -0.000224 0.001701 0.000590 0.000467 -0.001598 -0.000440 -0.001284 -0.002430 -0.000006 -0.000380 -0.000267 -0.001917 -0.000925 -0.000783 0.020441 -0.002123 -0.004791 -0.004989 -0.002759 -0.002204 -0.003025 0.000482 -0.001482 -0.000276 -0.000838 -0.000867 0.001179 -0.000184</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">-0.4732 0.6003 0.6447 0.4813 0.7891 -0.3815 0.7378 -0.1298 0.6624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0013 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.291 -0.136 0.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.104 -0.049 0.153</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.046 0.143</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0777 0.9915 -0.1047 0.4552 0.0582 0.8885 0.887 -0.1167 -0.4468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0041 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.629 -0.557 1.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.199 0.423</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 -0.186 0.395</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">0.1064 0.9943 9.0E-4 0.3647 -0.0398 0.9303 0.925 -0.0986 -0.3669</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.115 -0.09 0.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.032 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.03 0.068</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">0.1347 0.9294 -0.3437 0.4594 0.2488 0.8527 0.878 -0.2727 -0.3934</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.565 -0.393 0.958</vector3>
                     <vector3 dictRef="g:coupling.g">-0.202 -0.14 0.342</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.131 0.32</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0428 0.9599 0.277 0.419 -0.2689 0.8672 0.907 0.0789 -0.4138</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.572 -0.39 0.962</vector3>
                     <vector3 dictRef="g:coupling.g">-0.204 -0.139 0.343</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.191 -0.13 0.321</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1023 0.9947 -0.0118 0.4181 -0.0322 0.9078 0.9026 -0.0978 -0.4192</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.198 0.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.071 0.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.066 0.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0379 0.3402 0.9396 -0.297 0.8939 -0.3357 0.9541 0.2918 -0.0672</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.085 -0.053 0.138</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.019 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.018 0.046</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">0.0263 0.1509 0.9882 -0.3303 0.9343 -0.1339 0.9435 0.3229 -0.0744</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.326 -0.248 0.574</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.088 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.083 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0111 0.7282 -0.6853 -0.2583 0.66 0.7055 0.966 0.1849 0.1807</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.204 0.464</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.073 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.068 0.155</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">0.1414 -0.0698 0.9875 -0.1272 0.988 0.0881 0.9817 0.1381 -0.1308</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.175 0.381</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.062 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.058 0.127</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">-0.0817 -0.1911 0.9782 0.5119 0.834 0.2057 0.8551 -0.5176 -0.0297</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.094 -0.059 0.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.02 0.051</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1649 0.8291 0.5343 -0.349 -0.4576 0.8178 0.9225 -0.3213 0.2138</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.27 -0.195 0.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.07 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.065 0.155</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">0.0525 0.0081 0.9986 0.4751 0.8793 -0.0321 0.8783 -0.4762 -0.0424</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.328 -0.235 0.563</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.084 0.201</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.078 0.188</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2327 0.365 0.9015 0.2288 0.8804 -0.4155 0.9452 -0.3029 -0.1214</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.209 -0.175 0.384</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.062 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.058 0.128</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">0.0662 0.9954 -0.0697 0.2386 0.052 0.9697 0.9689 -0.0808 -0.234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1165 -0.1065 0.223</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.631 -14.293 29.925</vector3>
                     <vector3 dictRef="g:coupling.g">-5.578 -5.1 10.678</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.214 -4.768 9.982</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">0.035 0.8137 -0.5803 0.2678 0.5518 0.7899 0.9628 -0.183 -0.1986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2309 -0.2224 0.4533</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.906 -8.576 17.482</vector3>
                     <vector3 dictRef="g:coupling.g">-3.178 -3.06 6.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.971 -2.861 5.831</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.018 0.9776 0.2096 0.1835 -0.2029 0.9619 0.9829 0.0558 -0.1757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0027 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.732 -0.369 2.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.618 -0.132 0.75</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.578 -0.123 0.701</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">0.1743 0.9821 -0.0718 0.0967 0.0555 0.9938 0.9799 -0.1802 -0.0853</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 -0.008 0.0256</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.371 -1.068 3.439</vector3>
                     <vector3 dictRef="g:coupling.g">-0.846 -0.381 1.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.791 -0.356 1.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.46 0.648 0.6071 0.8714 0.4608 0.1684 0.1706 -0.6064 0.7766</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.722 -1.622 3.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.615 -0.579 1.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.575 -0.541 1.116</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">0.2157 0.8408 -0.4966 0.9319 -0.3291 -0.1523 0.2915 0.4299 0.8545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.003 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.021 -1.611 3.632</vector3>
                     <vector3 dictRef="g:coupling.g">-0.721 -0.575 1.296</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.674 -0.537 1.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1655 0.7223 0.6715 0.1369 -0.6911 0.7096 0.9767 -0.0255 -0.2133</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2323 -0.2242 0.4565</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.96 -8.646 17.606</vector3>
                     <vector3 dictRef="g:coupling.g">-3.197 -3.085 6.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.989 -2.884 5.873</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.0945 0.9942 -0.052 0.2222 0.0298 0.9746 0.9704 -0.1036 -0.218</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1188 -0.104 0.2228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-20.34 -17.8 38.14</vector3>
                     <vector3 dictRef="g:coupling.g">-7.258 -6.352 13.609</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.785 -5.937 12.722</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7254 -0.2034 0.6576 -0.6852 -0.1223 0.718 0.0657 0.9714 0.2281</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0013 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.215 -0.177 1.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.433 -0.063 0.497</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.405 -0.059 0.464</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">0.8293 -0.4605 -0.3166 0.4808 0.2991 0.8242 0.2848 0.8357 -0.4695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0041 0.0114</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.977 -0.549 1.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.348 -0.196 0.545</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.183 0.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.874 0.4614 0.1524 0.2276 -0.6659 0.7105 -0.4293 0.5863 0.687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -9.0E-4 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.046 -0.116 1.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.373 -0.041 0.414</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.349 -0.039 0.387</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">0.4496 -0.1328 0.8833 0.8675 -0.1709 -0.4672 0.213 0.9763 0.0383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -4.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.479 -0.047 0.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.017 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.016 0.176</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3739 -0.0163 0.9273 0.9124 0.186 -0.3646 -0.1665 0.9824 0.0844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0014 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.611 -0.184 0.794</vector3>
                     <vector3 dictRef="g:coupling.g">-0.218 -0.066 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.204 -0.061 0.265</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8851 0.0413 -0.4635 0.2004 0.8651 0.4598 0.42 -0.4998 0.7575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -1.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.397 -0.017 0.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.006 0.147</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.132 -0.006 0.138</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">0.2766 -0.0584 0.9592 0.9035 -0.3242 -0.2803 0.3274 0.9442 -0.0369</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.375 0.82</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.134 0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.125 0.273</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">0.6207 0.0183 0.7838 0.7082 0.4158 -0.5706 -0.3363 0.9093 0.2451</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.555 -0.473 1.028</vector3>
                     <vector3 dictRef="g:coupling.g">-0.198 -0.169 0.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.185 -0.158 0.343</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9536 0.0461 -0.2977 0.3012 -0.1587 0.9403 0.0039 0.9863 0.1652</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.3 0.741</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.107 0.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.1 0.247</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">0.1216 -0.0243 0.9923 0.9559 -0.2663 -0.1237 0.2672 0.9636 -0.0091</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.005 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.883 -0.666 1.549</vector3>
                     <vector3 dictRef="g:coupling.g">-0.315 -0.237 0.553</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.222 0.517</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">-0.4999 0.7343 -0.4592 -0.278 0.3661 0.8881 0.8203 0.5716 0.0211</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0047 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.871 -0.625 1.496</vector3>
                     <vector3 dictRef="g:coupling.g">-0.311 -0.223 0.534</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.291 -0.209 0.499</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">0.8542 0.2951 -0.4282 0.4284 0.0672 0.9011 -0.2947 0.9531 0.069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0031 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.712 -0.42 1.133</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.15 0.404</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.14 0.378</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">0.0179 0.0731 0.9972 0.9087 -0.4172 0.0142 0.417 0.9059 -0.0739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.187 0.523</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.067 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.062 0.174</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">0.1814 -0.0457 0.9824 0.9834 0.0016 -0.1815 0.0067 0.999 0.0452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0011 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.15 0.446</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.053 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.05 0.149</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">0.9615 -0.2504 -0.1132 0.0858 -0.1179 0.9893 0.2611 0.9609 0.0919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.169 -0.078 0.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.028 0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.026 0.083</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">0.531 -0.3951 0.7496 -0.5767 0.4797 0.6613 0.6208 0.7835 -0.0269</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.476 -0.455 0.931</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.162 0.332</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.152 0.311</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">0.8504 0.1465 -0.5054 0.5122 -0.0101 0.8588 -0.1207 0.9892 0.0836</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.46 -0.422 0.882</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.151 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.141 0.294</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">0.9378 -0.2519 -0.2388 0.2336 -0.0508 0.971 0.2567 0.9664 -0.0112</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.304 0.641</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.109 0.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.102 0.214</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">-0.2986 0.8498 -0.4343 -0.3029 0.3472 0.8875 0.905 0.3966 0.1538</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.378 -0.255 0.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.135 -0.091 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.085 0.211</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3409 0.9343 -0.1045 -0.1372 0.0606 0.9887 0.93 0.3514 0.1075</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0026 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.525 -0.353 0.878</vector3>
                     <vector3 dictRef="g:coupling.g">-0.187 -0.126 0.313</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.175 -0.118 0.293</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4052 0.9045 0.1327 -0.1913 -0.2258 0.9552 0.894 0.3617 0.2646</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.157 -0.138 0.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.049 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.046 0.098</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">-0.0366 0.9308 -0.3636 -0.2632 0.342 0.9021 0.9641 0.1287 0.2325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0029 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.25 -1.528 3.778</vector3>
                     <vector3 dictRef="g:coupling.g">-0.803 -0.545 1.348</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.751 -0.51 1.26</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">-0.4011 0.9127 -0.0784 0.1949 0.1687 0.9662 0.8951 0.3723 -0.2455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0033 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.543 -1.779 4.322</vector3>
                     <vector3 dictRef="g:coupling.g">-0.908 -0.635 1.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.848 -0.593 1.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1174 0.1459 0.9823 -0.0963 0.9862 -0.135 0.9884 0.0788 -0.1299</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.818 -0.733 1.552</vector3>
                     <vector3 dictRef="g:coupling.g">-0.292 -0.262 0.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.273 -0.245 0.518</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">-0.3083 0.7786 0.5466 0.4667 -0.377 0.8001 0.829 0.5017 -0.2471</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.719 -0.62 1.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.221 0.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.24 -0.207 0.446</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5292 0.8112 0.2486 -0.2466 -0.4274 0.8698 0.8118 0.399 0.4263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.577 -0.524 1.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.206 -0.187 0.393</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.175 0.367</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5014 0.8593 0.1006 -0.1042 -0.1754 0.979 0.8589 0.4804 0.1775</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.404 -0.371 0.774</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.132 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.124 0.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1943 0.9805 -0.0285 -0.2449 -0.0204 0.9693 0.9499 0.1953 0.2441</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.466 -0.434 0.9</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.155 0.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.145 0.3</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7004 0.6152 -0.3618 0.4534 0.0079 0.8913 -0.5512 0.7883 0.2734</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0018 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.41 -0.248 0.658</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.089 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.083 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8174 0.5744 0.0441 0.3418 -0.545 0.7656 -0.4638 0.6107 0.6418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.192 0.403</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.069 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.064 0.134</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">0.7636 0.6059 -0.2231 0.2683 0.0166 0.9632 -0.5873 0.7953 0.1499</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -7.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.1 0.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.036 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.033 0.098</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4374 0.7284 -0.5273 0.5561 0.2417 0.7952 0.7067 -0.6411 -0.2994</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0023 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.94 -1.238 4.178</vector3>
                     <vector3 dictRef="g:coupling.g">-1.049 -0.442 1.491</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.981 -0.413 1.394</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8712 0.4776 0.1137 -0.295 0.6944 -0.6564 -0.3925 0.5383 0.7458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.133 -1.022 2.155</vector3>
                     <vector3 dictRef="g:coupling.g">-0.404 -0.364 0.769</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.378 -0.341 0.719</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">0.3931 0.8543 -0.34 0.6685 -0.0117 0.7436 0.6313 -0.5197 -0.5757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.587 -0.518 1.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.185 0.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.173 0.369</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">0.82 0.5431 -0.1806 0.4365 -0.3893 0.8111 -0.3702 0.744 0.5563</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.503 -0.469 0.971</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.167 0.347</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.156 0.324</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">0.8245 0.5657 0.0147 -0.0175 -4.0E-4 0.9998 -0.5656 0.8246 -0.0096</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.79 -0.604 1.394</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.215 0.497</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.263 -0.201 0.465</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7475 0.513 -0.422 0.4485 0.0788 0.8903 -0.49 0.8548 0.1712</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.422 -0.379 0.801</vector3>
                     <vector3 dictRef="g:coupling.g">-0.151 -0.135 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.127 0.267</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3259 -0.5752 0.7502 0.5951 0.4918 0.6356 0.7346 -0.6536 -0.182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.52 -0.486 1.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.173 0.359</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.174 -0.162 0.336</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.628 0.3932 0.6715 -0.6025 -0.3004 0.7394 -0.4925 0.869 -0.0483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0075 0.0172</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.3 -1.009 2.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.36 0.824</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.434 -0.337 0.77</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5109 0.8538 -0.1003 -0.2748 0.2727 0.922 0.8146 -0.4435 0.3739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0013 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.307 -0.18 0.487</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.064 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.06 0.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6505 0.7585 0.0395 0.2498 -0.2629 0.9319 0.7172 -0.5964 -0.3605</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.23 -0.183 0.413</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.065 0.147</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.061 0.138</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">0.4863 0.6365 0.5986 -0.4189 -0.4314 0.799 0.7668 -0.6393 0.0569</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 -0.0056 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.024 -3.004 8.029</vector3>
                     <vector3 dictRef="g:coupling.g">-1.793 -1.072 2.865</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.676 -1.002 2.678</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">0.5643 0.7753 -0.2838 -0.133 0.4246 0.8955 0.8148 -0.4676 0.3427</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0017 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.276 -0.905 2.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.455 -0.323 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.426 -0.302 0.727</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">0.3205 0.7968 -0.5122 0.0462 0.5269 0.8486 0.9461 -0.2956 0.1321</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.691 -0.656 1.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.247 -0.234 0.481</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.231 -0.219 0.45</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">0.6019 0.5832 -0.5455 0.2596 0.5031 0.8243 0.7552 -0.6378 0.1514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.621 -0.503 1.123</vector3>
                     <vector3 dictRef="g:coupling.g">-0.221 -0.179 0.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.207 -0.168 0.375</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">0.8029 0.5718 0.1686 0.2113 -0.5374 0.8164 -0.5575 0.6199 0.5523</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.043 -0.833 1.876</vector3>
                     <vector3 dictRef="g:coupling.g">-0.372 -0.297 0.669</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.348 -0.278 0.626</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">0.7256 0.6589 0.1986 0.0975 -0.3841 0.9181 0.6812 -0.6468 -0.3429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.542 -0.462 1.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.165 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.154 0.335</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">0.5166 0.7417 0.4277 0.1313 -0.5623 0.8165 0.8461 -0.3656 -0.3878</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.779 -0.642 1.421</vector3>
                     <vector3 dictRef="g:coupling.g">-0.278 -0.229 0.507</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.26 -0.214 0.474</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5147 0.7417 0.43 0.525 -0.1239 0.8421 0.6779 0.6592 -0.3256</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0018 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.351 -0.245 0.596</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.087 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.082 0.199</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2004 0.4759 0.8564 -0.578 0.6484 -0.4955 0.7911 0.5942 -0.1452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.134 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.048 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.045 0.106</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7199 -0.6856 -0.1081 0.5501 0.4688 0.6911 -0.4231 -0.557 0.7147</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -7.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.223 -0.093 0.316</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.033 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.031 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1083 0.7715 0.6269 0.5536 -0.477 0.6826 0.8257 0.421 -0.3755</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0027 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.399 -1.448 3.846</vector3>
                     <vector3 dictRef="g:coupling.g">-0.856 -0.517 1.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.8 -0.483 1.283</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4099 0.4531 0.7916 -0.4894 0.6231 -0.6101 0.7697 0.6375 0.0336</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.73 -0.605 1.336</vector3>
                     <vector3 dictRef="g:coupling.g">-0.261 -0.216 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.244 -0.202 0.446</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.087 0.5761 0.8127 -0.5439 0.656 -0.5233 0.8346 0.4876 -0.2563</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.496 -0.42 0.916</vector3>
                     <vector3 dictRef="g:coupling.g">-0.177 -0.15 0.327</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.166 -0.14 0.306</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3311 0.4786 0.8132 0.6649 -0.4932 0.561 0.6696 0.7264 -0.1549</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.405 -0.368 0.772</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.131 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.123 0.258</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8107 -0.5826 -0.0586 0.4496 0.5552 0.6998 -0.3751 -0.5937 0.7119</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0014 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.897 -0.756 1.653</vector3>
                     <vector3 dictRef="g:coupling.g">-0.32 -0.27 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.299 -0.252 0.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7953 -0.5827 -0.1671 0.4275 0.3437 0.8361 0.4297 0.7364 -0.5225</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.438 -0.42 0.858</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.15 0.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.14 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0411 0.8205 0.5702 0.7711 -0.3368 0.5403 0.6354 0.4619 -0.6188</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.493 -0.448 0.94</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.16 0.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.164 -0.149 0.314</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.106 -0.6192 0.778 0.9722 -0.0996 -0.2118 0.2086 0.7789 0.5914</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0213 -8.0E-4 0.0221</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.382 -0.409 11.791</vector3>
                     <vector3 dictRef="g:coupling.g">-4.061 -0.146 4.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.797 -0.136 3.933</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1057 0.959 0.2628 0.0171 -0.266 0.9638 0.9943 -0.0974 -0.0446</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.15 -0.0 1.15</vector3>
                     <vector3 dictRef="g:coupling.g">-0.41 -0.0 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.384 -0.0 0.384</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">82</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9431 -0.2987 -0.1459 0.2621 0.3983 0.879 0.2044 0.8673 -0.4539</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0035 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.662 -1.872 4.534</vector3>
                     <vector3 dictRef="g:coupling.g">-0.95 -0.668 1.618</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.888 -0.625 1.512</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">83</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7294 0.5426 0.4166 -0.5903 0.1914 0.7842 -0.3457 0.8179 -0.4599</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0032 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.936 -1.699 4.634</vector3>
                     <vector3 dictRef="g:coupling.g">-1.048 -0.606 1.654</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.979 -0.567 1.546</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">84</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.983 0.1824 -0.0205 -0.1665 0.933 0.319 0.0773 -0.3102 0.9475</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.003 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.468 -0.396 0.864</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.141 0.308</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.132 0.288</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.508 0.747 0.4289 0.8607 -0.4198 -0.2882 0.0352 -0.5155 0.8562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.958 -0.793 1.751</vector3>
                     <vector3 dictRef="g:coupling.g">-0.342 -0.283 0.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.264 0.584</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">86</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8786 0.3794 0.2901 -0.4776 0.6937 0.5392 0.0033 -0.6122 0.7907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -4.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.6 -0.058 0.658</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 -0.021 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.019 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9265 0.2697 0.2626 -0.2419 0.961 -0.1338 -0.2884 0.0604 0.9556</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0029 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.159 -1.532 3.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.77 -0.547 1.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.72 -0.511 1.231</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.66 0.7459 -0.0891 0.5741 0.5774 0.5805 -0.4845 -0.332 0.8093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.099 -0.941 2.04</vector3>
                     <vector3 dictRef="g:coupling.g">-0.392 -0.336 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 -0.314 0.68</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9086 0.3648 0.2035 -0.3719 0.9283 -0.0035 -0.1902 -0.0725 0.9791</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.736 -0.598 1.334</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.213 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.199 0.445</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.821 -0.4707 -0.3231 0.4962 0.8682 -0.0039 0.2823 -0.1571 0.9464</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0014 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.181 0.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.065 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.06 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">91</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8188 0.3928 -0.4186 -0.2314 0.8932 0.3856 0.5253 -0.2189 0.8223</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.914 -0.855 1.769</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.305 0.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.305 -0.285 0.59</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">92</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0432 0.9858 -0.1623 0.9306 -0.0194 -0.3656 0.3635 0.1668 0.9165</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0024 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.426 -1.254 2.68</vector3>
                     <vector3 dictRef="g:coupling.g">-0.509 -0.447 0.956</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.476 -0.418 0.894</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT132897S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-28T03:56:27.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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2.13446 2.13692 2.14201 2.15211 2.15567 2.16486 2.16638 2.17986 2.18377 2.19369 2.19644 2.20725 2.21192 2.21867 2.22193 2.22607 2.24189 2.24490 2.24786 2.25182 2.25627 2.26393 2.26502 2.27316 2.28157 2.28272 2.28473 2.29135 2.29637 2.29956 2.31119 2.32389 2.32727 2.33393 2.34384 2.35753 2.36829 2.37047 2.37427 2.37635 2.38260 2.38953 2.39245 2.39829 2.40615 2.41055 2.41810 2.41955 2.42571 2.43061 2.44114 2.44858 2.45064 2.45462 2.46343 2.46544 2.46983 2.47566 2.48039 2.48300 2.48579 2.49596 2.50934 2.51189 2.51397 2.51716 2.51953 2.52234 2.52711 2.53329 2.53703 2.54104 2.54697 2.55607 2.56480 2.57119 2.58019 2.59808 2.60601 2.61109 2.61644 2.62191 2.62534 2.63673 2.65359 2.65680 2.66074 2.66542 2.67006 2.67577 2.68212 2.68335 2.68591 2.68814 2.69280 2.69775 2.70234 2.70697 2.70984 2.71420 2.72216 2.72806 2.73032 2.73255 2.73953 2.74195 2.74863 2.74896 2.75374 2.75915 2.76493 2.77363 2.77841 2.78737 2.79686 2.80280 2.82367 2.83508 2.84116 2.84745 2.87457 2.88888 2.89695 2.90377 2.90706 2.93301 2.93543 2.93929 2.94372 2.95293 2.95557 2.95853 2.96225 2.96800 2.98228 2.98794 2.99473 2.99724 2.99956 3.00050 3.01158 3.01768 3.01961 3.02193 3.02514 3.02888 3.03083 3.03290 3.03474 3.03975 3.04147 3.04192 3.04878 3.06443 3.08849 3.09330 3.11042 3.11588 3.11823 3.12423 3.12681 3.12722 3.13475 3.13605 3.14215 3.14879 3.15172 3.15663 3.15992 3.17266 3.17723 3.18979 3.19988 3.22200 3.22741 3.23960 3.24028 3.26158 3.28548 3.35590 3.36426 3.43808 3.47220 3.58097 3.70039 3.70548 19.10444 19.15562 19.61607 56.78108</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.75231397e-01 -8.05648802e-02 -1.60672802e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.77871223e+02 3.90328868e+00 4.59108931e+02 -2.77695101e+01 3.86790404e+00 3.70518096e+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">-1.9339 -0.0006 0.0006 0.0007 2.2338 4.6518 12.6140 25.6378 26.8320</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
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                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 12 12 1 1 14 11 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1 12 1 1 12 1 12 1 1 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 0 0 1 1 2 3 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 0 1 1 0 1 0 1 1 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 2.7500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "68_a_tBuI.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2252</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1998</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1998</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2982</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2252</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">154</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">5376.1782612267</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">94</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">-0.1174297271</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C35H55BIN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0953389 0.0729021 0.0561046</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">Defaulting to unpruned grid for atomic number 53.</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= 2107 2103 2107 2107 2107 MxSgAt= 94 MxSgA2= 94.</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">-1798.36138084605</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1798.73618372556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.374802879503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12443674354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.388253017983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12508532622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000648582679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12524195832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156632099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12526912789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027169566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12526996527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000837387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12527009069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12527011349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12527011968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12527012331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12527012427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12527012474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12527012486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1799.12527012495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</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">-1799.12527012</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7563</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.605657170200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.486211427655e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.081271004726e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1562672452 LenY=  1557598696</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">0.7563</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="94">I C C H H H C H H H C H H H C N C C H H N B C C C C C C H H H C C C C C C H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H H C H H C H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 14 13 13 1 1 14 11 13 13 13 13 13 13 1 1 1 13 13 13 13 13 13 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 13 13 13 1 1 1 1 1 1 1 1 13 1 1 13 1 13 1 1 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.00007 0.00212 -0.00016 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00016 0.00026 0.00004 0.00002 0.00023 -0.02057 0.03371 -0.00591 -0.00493 -0.00041 -0.00059 0.02939 0.00625 -0.00624 0.00624 0.00673 0.00041 0.00216 0.00018 0.00009 0.00011 -0.00005 -0.00387 0.00873 0.00566 0.00135 0.00043 0.00001 0.00017 0.00006 -0.00001 -0.00061 0.00210 0.00007 0.00006 0.00000 -0.00003 0.00007 0.00000 -0.00001 -0.00000 -0.00060 -0.00012 0.00007 0.00005 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00512 -0.00032 -0.00043 -0.00040 0.00001 0.00003 0.00028 0.00001 0.00003 0.00001 -0.00074 0.00023 0.00001 0.00006 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00626 -0.01310 0.00491 0.00963 0.00139 -0.00026 0.00016 0.00025 -0.00004 0.00002 -0.00041 0.00000 0.00014 0.00005</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.05971 2.38793 -0.18410 0.02290 0.02598 0.06824 0.01913 0.06169 0.12288 0.70648 0.29031 0.16795 0.08982 1.02923 -23.12127 10.89057 -6.64846 -5.53794 -1.83929 -2.62020 9.49453 8.96043 -7.01541 7.01605 7.56898 0.45989 2.43038 0.19723 0.39248 0.49301 -0.23266 -4.35413 9.81552 6.35968 1.51463 0.48822 0.01544 0.75472 0.25463 -0.04668 -0.68722 2.36134 0.08197 0.26960 0.02189 -0.14987 0.30753 0.00174 -0.05309 -0.01402 -0.67990 -0.13096 0.07368 0.23884 0.00666 -0.01003 0.01627 0.07109 -0.01539 -0.02117 5.75090 -0.35565 -0.48536 -1.77745 0.04814 0.11600 1.23551 0.05674 0.12069 0.02980 -0.83661 0.26311 0.01082 0.26435 -0.01432 -0.01431 -0.05197 -0.09929 -0.00908 0.05162 -27.96548 -14.73089 21.96779 43.06509 1.56181 -1.14865 0.17918 1.13595 -0.16552 0.09067 -0.45914 0.00723 0.60443 0.21228</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.02131 0.85207 -0.06569 0.00817 0.00927 0.02435 0.00683 0.02201 0.04385 0.25209 0.10359 0.05993 0.03205 0.36726 -8.25024 3.88603 -2.37234 -1.97608 -0.65631 -0.93495 3.38789 3.19730 -2.50327 2.50350 2.70080 0.16410 0.86722 0.07038 0.14005 0.17592 -0.08302 -1.55366 3.50242 2.26929 0.54046 0.17421 0.00551 0.26930 0.09086 -0.01665 -0.24522 0.84259 0.02925 0.09620 0.00781 -0.05348 0.10974 0.00062 -0.01894 -0.00500 -0.24261 -0.04673 0.02629 0.08522 0.00237 -0.00358 0.00581 0.02537 -0.00549 -0.00755 2.05207 -0.12691 -0.17319 -0.63424 0.01718 0.04139 0.44086 0.02025 0.04307 0.01063 -0.29852 0.09388 0.00386 0.09433 -0.00511 -0.00511 -0.01854 -0.03543 -0.00324 0.01842 -9.97878 -5.25635 7.83866 15.36670 0.55729 -0.40987 0.06393 0.40534 -0.05906 0.03235 -0.16383 0.00258 0.21568 0.07575</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.01992 0.79653 -0.06141 0.00764 0.00867 0.02276 0.00638 0.02058 0.04099 0.23566 0.09684 0.05602 0.02996 0.34332 -7.71243 3.63270 -2.21769 -1.84726 -0.61352 -0.87400 3.16704 2.98888 -2.34009 2.34030 2.52474 0.15340 0.81069 0.06579 0.13092 0.16445 -0.07761 -1.45238 3.27411 2.12136 0.50523 0.16285 0.00515 0.25175 0.08493 -0.01557 -0.22923 0.78766 0.02734 0.08993 0.00730 -0.04999 0.10258 0.00058 -0.01771 -0.00468 -0.22679 -0.04368 0.02458 0.07967 0.00222 -0.00335 0.00543 0.02371 -0.00513 -0.00706 1.91830 -0.11863 -0.16190 -0.59289 0.01606 0.03869 0.41212 0.01893 0.04026 0.00994 -0.27906 0.08776 0.00361 0.08818 -0.00478 -0.00477 -0.01733 -0.03312 -0.00303 0.01722 -9.32828 -4.91369 7.32767 14.36497 0.52096 -0.38315 0.05977 0.37891 -0.05521 0.03024 -0.15315 0.00241 0.20162 0.07081</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="94">0.001057 0.006084 0.001208 0.001197 0.001338 0.000667 0.000891 0.000906 0.000780 0.000668 0.000691 0.000676 0.000702 0.000595 0.205648 0.427097 0.015135 0.026095 -0.002432 -0.001783 0.448352 0.216272 -0.005369 -0.005231 -0.004420 -0.000861 -0.001725 -0.001830 -0.000455 -0.000630 -0.000801 -0.003741 0.005842 -0.003705 -0.000526 -0.001147 -0.001039 0.000129 -0.000796 -0.000502 0.003390 0.005186 0.001496 0.006174 0.005588 0.002779 0.001329 0.000988 0.000862 0.001435 -0.000334 -0.000597 -0.000167 0.002090 -0.001164 0.000231 -0.000554 -0.000175 -0.000225 0.000582 -0.002588 0.001585 0.000737 0.005567 0.001834 0.002111 0.000697 -0.000242 0.000321 0.001491 0.000884 0.001093 -0.000670 0.004021 0.000970 0.000944 0.000260 -0.000934 -0.000371 0.000237 0.001241 0.009471 -0.004418 -0.002950 -0.003421 -0.001548 -0.003685 -0.003061 -0.000572 -0.001208 -0.001514 -0.000305 -0.001358 -0.000776</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">-0.001545 -0.004614 -0.000834 -0.000822 -0.001027 -0.000524 -0.000289 -0.000309 -0.000394 -0.000303 0.000005 -0.000335 -0.000096 -0.000235 -0.116103 -0.217081 -0.012382 -0.017137 0.000325 -0.001727 -0.240716 -0.122023 0.009203 0.006004 0.000961 0.003699 0.005948 0.000656 0.001280 0.001433 0.001311 0.010301 -0.000653 0.007153 0.003073 0.003333 0.001607 0.000737 0.001582 0.001070 -0.001574 -0.002671 -0.000727 -0.003821 -0.002892 -0.001336 -0.000361 -0.000543 -0.000241 -0.000771 0.001753 0.000174 0.000820 0.000085 -0.000198 -0.000243 0.000607 0.001287 0.000880 0.000263 0.011515 -0.001181 0.000013 0.001474 -0.000830 -0.000947 0.000233 0.000261 0.000215 -0.000827 0.000354 0.000096 -0.000245 -0.002085 0.000299 -0.000236 0.000421 0.000127 0.000511 -0.000344 0.004553 -0.008410 0.005253 0.003917 -0.002031 -0.000398 0.001356 -0.002836 -0.001305 -0.001106 -0.001336 -0.001375 -0.002423 -0.001031</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.000487 -0.001470 -0.000374 -0.000375 -0.000311 -0.000143 -0.000602 -0.000598 -0.000386 -0.000365 -0.000696 -0.000341 -0.000607 -0.000361 -0.089545 -0.210016 -0.002753 -0.008958 0.002107 0.003510 -0.207636 -0.094249 -0.003835 -0.000774 0.003459 -0.002838 -0.004223 0.001174 -0.000824 -0.000803 -0.000510 -0.006560 -0.005188 -0.003448 -0.002548 -0.002186 -0.000568 -0.000866 -0.000785 -0.000568 -0.001816 -0.002515 -0.000769 -0.002353 -0.002696 -0.001444 -0.000968 -0.000445 -0.000621 -0.000664 -0.001419 0.000423 -0.000653 -0.002175 0.001363 0.000012 -0.000053 -0.001113 -0.000655 -0.000845 -0.008926 -0.000404 -0.000750 -0.007040 -0.001004 -0.001164 -0.000929 -0.000019 -0.000536 -0.000665 -0.001238 -0.001189 0.000915 -0.001935 -0.001269 -0.000709 -0.000680 0.000807 -0.000140 0.000107 -0.005794 -0.001061 -0.000834 -0.000966 0.005452 0.001945 0.002329 0.005897 0.001877 0.002313 0.002850 0.001680 0.003781 0.001807</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="94">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="94">-0.000069 -0.001414 -0.000225 -0.000644 0.000164 -0.000131 0.000414 0.000468 0.000226 0.000138 -0.000728 -0.000389 -0.000621 -0.000297 -0.027055 -0.126059 0.001531 -0.008514 -0.000917 0.001052 -0.018726 -0.036748 0.001995 0.004826 -0.005358 0.001027 -0.001299 -0.000765 0.000689 -0.000855 -0.000003 0.004199 0.008229 -0.003790 0.002015 0.000048 0.000763 0.001254 -0.000296 0.000446 0.002575 0.003450 0.001096 0.001166 0.004337 0.000347 0.001540 0.001053 0.000914 0.000481 -0.003431 -0.001311 -0.001673 -0.005500 -0.001366 -0.001045 -0.000773 -0.001884 -0.000951 -0.001343 -0.011746 -0.002192 -0.002052 -0.011450 -0.002515 -0.001050 -0.001545 -0.001921 -0.001283 -0.001289 0.003037 0.001596 0.001230 0.003506 0.001812 0.001020 0.001043 0.001182 0.000780 0.000769 0.004798 -0.001762 0.002777 -0.004483 -0.000291 -0.000212 -0.001525 -0.000447 0.001033 -0.000053 0.000086 -0.000594 0.000454 -0.000078</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.003112 -0.005307 -0.000735 -0.000847 -0.000945 -0.000480 -0.000093 -0.000113 0.000219 -0.000138 -0.000022 0.000234 -0.000063 -0.000129 -0.077867 -0.136740 -0.002854 -0.003041 0.001127 0.002351 -0.151164 -0.072318 -0.003622 -0.001365 -0.003900 -0.001221 -0.001162 0.002150 -0.000057 -0.000316 0.000075 -0.000206 0.000013 0.000488 -0.000166 -0.000194 0.000131 -0.000060 0.000010 0.000008 0.000761 0.001069 0.000740 0.002116 -0.002517 -0.000560 -0.000697 0.001033 0.000322 0.000552 -0.000718 -0.001291 -0.000119 -0.001343 -0.001734 -0.001066 -0.000540 0.000014 -0.000156 -0.000350 -0.000374 0.001646 -0.001156 -0.000013 0.001664 0.000456 0.000421 -0.001614 -0.000668 -0.001319 -0.001204 -0.000318 -0.000754 -0.002855 0.000168 -0.000518 -0.000200 -0.001157 -0.000522 -0.001004 0.000734 -0.000673 -0.000993 0.001220 0.000738 0.000077 -0.000952 -0.002974 -0.002182 -0.000725 0.001495 0.002150 0.002445 0.000785</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.001110 0.000770 0.000078 0.000373 -0.000170 0.000054 -0.000125 -0.000063 0.000094 -0.000017 0.000096 -0.000150 0.000033 0.000016 0.007511 0.029839 -0.002185 0.001262 -0.004259 0.003952 0.000079 0.007798 0.003681 -0.006786 0.003554 0.000416 0.000437 -0.001210 -0.000077 0.000629 0.000313 -0.000257 0.000919 0.001130 -0.000402 0.000299 0.000185 -0.000042 0.000202 -0.000023 0.000695 0.000545 0.000262 0.000699 -0.000943 -0.000069 -0.000532 0.000479 0.000170 0.000115 0.001671 0.001670 0.000438 0.003145 0.002320 0.000935 0.001107 -0.000035 0.000335 0.000357 -0.001591 -0.000733 0.000957 -0.002449 -0.000655 -0.000113 -0.000198 0.001693 0.000591 0.000461 -0.001553 -0.000443 -0.001206 -0.002378 -0.000008 -0.000380 -0.000264 -0.001868 -0.000916 -0.000775 0.020183 -0.001668 -0.004572 -0.004674 -0.002677 -0.002198 -0.003158 0.000408 -0.001465 -0.000265 -0.000861 -0.000847 0.001153 -0.000178</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">-0.5194 0.5381 0.6638 0.4619 0.8304 -0.3116 0.7189 -0.1447 0.6799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0012 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.306 -0.125 0.431</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.045 0.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.042 0.144</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">I</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">127</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0766 0.9913 -0.1069 0.464 0.0595 0.8838 0.8825 -0.1173 -0.4554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0042 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.645 -0.564 1.209</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.201 0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.188 0.403</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">0.1121 0.9936 0.0102 0.3599 -0.0502 0.9316 0.9262 -0.1007 -0.3633</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.115 -0.089 0.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.041 -0.032 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.03 0.068</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">0.1392 0.9309 -0.3377 0.4582 0.2418 0.8553 0.8779 -0.2738 -0.3929</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.562 -0.386 0.948</vector3>
                     <vector3 dictRef="g:coupling.g">-0.201 -0.138 0.338</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.129 0.316</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0383 0.9636 0.2645 0.4204 -0.2557 0.8706 0.9065 0.0778 -0.4149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.57 -0.383 0.952</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.137 0.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.128 0.318</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1046 0.9945 -0.0089 0.4174 -0.0357 0.908 0.9027 -0.0987 -0.4188</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.195 0.482</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.07 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.065 0.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0445 0.3741 0.9263 -0.3112 0.8759 -0.3687 0.9493 0.3046 -0.0775</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.087 -0.052 0.138</vector3>
                     <vector3 dictRef="g:coupling.g">-0.031 -0.018 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.029 -0.017 0.046</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">0.0197 0.174 0.9846 -0.3308 0.9304 -0.1578 0.9435 0.3226 -0.0759</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.326 -0.248 0.574</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.088 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.083 0.191</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="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 0.7396 -0.6729 -0.261 0.6465 0.7169 0.9652 0.1871 0.1826</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.203 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.072 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.068 0.154</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">0.1323 -0.0132 0.9911 -0.134 0.9905 0.0311 0.9821 0.137 -0.1293</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.204 -0.172 0.376</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.061 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.057 0.125</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">-0.107 -0.2364 0.9657 0.5271 0.8101 0.2567 0.843 -0.5365 -0.0379</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.096 -0.059 0.155</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.021 0.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.02 0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1751 0.8407 0.5124 -0.3495 -0.4335 0.8306 0.9204 -0.3245 0.2179</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.271 -0.193 0.464</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.069 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.064 0.155</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">0.0412 -0.0143 0.999 0.4789 0.8778 -0.0071 0.8769 -0.4787 -0.043</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.325 -0.232 0.557</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.083 0.199</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.077 0.186</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.222 0.3382 0.9145 0.2347 0.8918 -0.3868 0.9464 -0.3005 -0.1186</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.206 -0.171 0.377</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.061 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.057 0.126</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">0.0593 0.9934 -0.0984 0.2462 0.081 0.9658 0.9674 -0.0815 -0.2397</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1185 -0.1088 0.2272</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.896 -14.595 30.491</vector3>
                     <vector3 dictRef="g:coupling.g">-5.672 -5.208 10.88</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.302 -4.868 10.171</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">0.035 0.8144 -0.5792 0.2679 0.5507 0.7906 0.9628 -0.1828 -0.1989</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2437 -0.2356 0.4793</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.4 -9.085 18.485</vector3>
                     <vector3 dictRef="g:coupling.g">-3.354 -3.242 6.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.135 -3.031 6.166</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">-0.0329 0.9789 0.2018 0.1701 -0.1935 0.9662 0.9849 0.0661 -0.1601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 -0.0028 0.0157</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.729 -0.378 2.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.617 -0.135 0.752</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.577 -0.126 0.703</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">0.1813 0.9809 -0.0697 0.0983 0.0525 0.9938 0.9785 -0.187 -0.0869</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0188 -0.0092 0.028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.523 -1.234 3.756</vector3>
                     <vector3 dictRef="g:coupling.g">-0.9 -0.44 1.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.842 -0.411 1.253</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0028 0.7764 0.6302 0.9849 0.1071 -0.1363 0.1733 -0.6211 0.7643</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0027 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.673 -1.434 3.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.597 -0.512 1.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.558 -0.478 1.036</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">0.1317 0.8559 -0.5001 0.9453 -0.2603 -0.1966 0.2985 0.4468 0.8434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0026 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.067 -1.367 3.434</vector3>
                     <vector3 dictRef="g:coupling.g">-0.738 -0.488 1.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.689 -0.456 1.145</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1656 0.724 0.6696 0.138 -0.6893 0.7112 0.9765 -0.0253 -0.2141</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2449 -0.237 0.482</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.446 -9.142 18.589</vector3>
                     <vector3 dictRef="g:coupling.g">-3.371 -3.262 6.633</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.151 -3.05 6.201</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</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">0.1063 0.9943 -0.002 0.2139 -0.0209 0.9766 0.971 -0.1043 -0.215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.126 -0.1103 0.2362</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.568 -18.878 40.445</vector3>
                     <vector3 dictRef="g:coupling.g">-7.696 -6.736 14.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.194 -6.297 13.491</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7333 -0.2096 0.6468 -0.6764 -0.1281 0.7253 0.0692 0.9694 0.2357</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0091 -0.0011 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.226 -0.149 1.374</vector3>
                     <vector3 dictRef="g:coupling.g">-0.437 -0.053 0.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.409 -0.05 0.458</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">0.8423 -0.4529 -0.2924 0.4623 0.3279 0.8239 0.2773 0.8291 -0.4856</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0074 -0.0042 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.987 -0.569 1.556</vector3>
                     <vector3 dictRef="g:coupling.g">-0.352 -0.203 0.555</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.329 -0.19 0.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8728 0.4632 0.154 0.225 -0.6618 0.7151 -0.4332 0.5894 0.6818</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.0011 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.067 -0.142 1.209</vector3>
                     <vector3 dictRef="g:coupling.g">-0.381 -0.051 0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.356 -0.047 0.403</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">0.4516 -0.1153 0.8848 0.8686 -0.17 -0.4655 0.2041 0.9787 0.0234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -4.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.472 -0.055 0.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.02 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.018 0.176</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3685 0.0068 0.9296 0.914 0.1802 -0.3636 -0.17 0.9836 0.0601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0015 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.628 -0.204 0.832</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.073 0.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.068 0.277</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8908 0.0369 -0.453 0.1989 0.8646 0.4615 0.4087 -0.5011 0.7628</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -2.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.397 -0.022 0.419</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.008 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.132 -0.007 0.14</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">0.2016 -0.0302 0.979 0.9224 -0.3305 -0.2001 0.3296 0.9433 -0.0388</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.368 0.813</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.131 0.29</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.123 0.271</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">0.6362 0.0237 0.7712 0.6948 0.4169 -0.586 -0.3354 0.9086 0.2488</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.557 -0.468 1.025</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.167 0.366</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.156 0.342</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9611 0.0412 -0.273 0.276 -0.16 0.9477 0.0046 0.9863 0.1652</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.439 -0.289 0.728</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.103 0.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.096 0.243</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">0.0792 -0.0045 0.9969 0.9606 -0.2668 -0.0775 0.2663 0.9637 -0.0168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0049 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.882 -0.656 1.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.315 -0.234 0.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.294 -0.219 0.513</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">-0.4875 0.7405 -0.4626 -0.2841 0.3664 0.886 0.8256 0.5634 0.0318</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0048 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.892 -0.646 1.537</vector3>
                     <vector3 dictRef="g:coupling.g">-0.318 -0.23 0.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.297 -0.215 0.513</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">0.8581 0.2998 -0.4168 0.4205 0.0553 0.9056 -0.2946 0.9524 0.0786</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0032 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.707 -0.423 1.13</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.151 0.403</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 -0.141 0.377</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">0.0167 0.065 0.9977 0.913 -0.4078 0.0113 0.4076 0.9108 -0.0661</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0014 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.346 -0.192 0.537</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.068 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.064 0.179</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">0.1769 -0.0543 0.9827 0.9842 0.0013 -0.1771 0.0083 0.9985 0.0537</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0011 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.3 -0.149 0.449</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.053 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.05 0.15</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">0.9614 -0.249 -0.1172 0.0908 -0.1153 0.9892 0.2599 0.9616 0.0883</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.168 -0.077 0.246</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.028 0.088</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.026 0.082</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">0.4931 -0.3607 0.7917 0.6122 -0.5027 -0.6103 0.6181 0.7856 -0.027</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.472 -0.449 0.92</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.16 0.328</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.15 0.307</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">0.8284 0.1456 -0.5409 0.5471 -0.003 0.8371 -0.1203 0.9893 0.0821</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.456 -0.416 0.872</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.148 0.311</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.139 0.291</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">0.9364 -0.2499 -0.2462 0.241 -0.0519 0.9691 0.255 0.9669 -0.0116</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.333 -0.301 0.634</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.107 0.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.1 0.211</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">-0.3176 0.8732 -0.3695 -0.2758 0.2878 0.9171 0.9072 0.3932 0.1494</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0018 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.376 -0.245 0.622</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.087 0.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.082 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3402 0.9351 -0.0995 -0.1557 0.0484 0.9866 0.9274 0.3511 0.1292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0027 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 -0.357 0.891</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.127 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 -0.119 0.297</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4132 0.8942 0.1722 -0.169 -0.2611 0.9504 0.8948 0.3636 0.259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.13 0.289</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.047 0.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.044 0.096</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">-0.0398 0.9442 -0.327 -0.2583 0.3064 0.9162 0.9652 0.1209 0.2317</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0027 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.194 -1.449 3.643</vector3>
                     <vector3 dictRef="g:coupling.g">-0.783 -0.517 1.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.732 -0.483 1.215</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">-0.402 0.9126 -0.0746 0.1927 0.164 0.9675 0.8951 0.3745 -0.2418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0034 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.521 -1.791 4.312</vector3>
                     <vector3 dictRef="g:coupling.g">-0.9 -0.639 1.539</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.841 -0.597 1.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1159 0.1495 0.982 -0.1012 0.9852 -0.1381 0.9881 0.0834 -0.1293</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.811 -0.727 1.538</vector3>
                     <vector3 dictRef="g:coupling.g">-0.289 -0.259 0.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.271 -0.242 0.513</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">-0.3114 0.7831 0.5383 0.4617 -0.3705 0.806 0.8306 0.4995 -0.2462</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.715 -0.599 1.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.255 -0.214 0.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.2 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5375 0.8001 0.2662 -0.2242 -0.44 0.8696 0.8129 0.4077 0.4159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.509 1.091</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.182 0.389</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.17 0.364</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5074 0.8504 0.139 -0.0804 -0.2074 0.975 0.8579 0.4835 0.1736</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.404 -0.365 0.769</vector3>
                     <vector3 dictRef="g:coupling.g">-0.144 -0.13 0.275</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.122 0.257</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.205 0.9788 0.0036 -0.2291 -0.0515 0.972 0.9516 0.1984 0.2348</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.465 -0.427 0.892</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.152 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.142 0.298</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7068 0.624 -0.3332 0.4317 -0.0074 0.902 -0.5604 0.7814 0.2746</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0018 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.406 -0.238 0.644</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.085 0.23</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.135 -0.079 0.215</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8364 0.541 0.088 0.2946 -0.5791 0.7601 -0.4622 0.6098 0.6438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.212 -0.181 0.393</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.065 0.14</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.06 0.131</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">0.7661 0.605 -0.217 0.2635 0.0123 0.9646 -0.5863 0.7961 0.15</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -7.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.195 -0.091 0.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.033 0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.03 0.096</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4404 0.7317 -0.5203 0.5536 0.2349 0.799 0.7068 -0.6399 -0.3017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0022 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.914 -1.164 4.078</vector3>
                     <vector3 dictRef="g:coupling.g">-1.04 -0.415 1.455</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.972 -0.388 1.36</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8742 0.4702 0.1212 -0.2835 0.6968 -0.6589 -0.3943 0.5417 0.7424</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0018 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.142 -0.98 2.122</vector3>
                     <vector3 dictRef="g:coupling.g">-0.407 -0.35 0.757</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.381 -0.327 0.708</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">0.4093 0.8528 -0.3243 0.656 -0.0281 0.7543 0.6342 -0.5215 -0.5709</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.587 -0.507 1.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.209 -0.181 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.169 0.365</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">0.8567 0.5044 -0.1078 0.3589 -0.4328 0.8269 -0.3705 0.7471 0.5519</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.502 -0.463 0.965</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.165 0.344</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.168 -0.154 0.322</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">0.8248 0.565 0.0231 -0.0247 -0.0048 0.9997 -0.5649 0.8251 -0.01</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.782 -0.594 1.375</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.212 0.491</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.198 0.459</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7561 0.5131 -0.4062 0.4343 0.0708 0.898 -0.4895 0.8554 0.1693</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.42 -0.376 0.795</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.134 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.125 0.265</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3454 -0.5891 0.7306 0.585 0.4736 0.6584 0.7339 -0.6547 -0.181</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.516 -0.48 0.996</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.171 0.355</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.16 0.332</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6361 0.3923 0.6644 -0.5956 -0.2978 0.7461 -0.4906 0.8703 -0.0442</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 -0.008 0.0182</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.372 -1.073 2.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.49 -0.383 0.872</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.458 -0.358 0.815</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5127 0.8515 -0.1095 -0.3014 0.298 0.9057 0.8039 -0.4314 0.4094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0012 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.323 -0.16 0.483</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.057 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.053 0.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6491 0.7604 0.0235 0.2652 -0.255 0.9299 0.713 -0.5973 -0.3672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.229 -0.18 0.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.064 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.06 0.137</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">0.4773 0.6305 0.6121 -0.4389 -0.4324 0.7877 0.7612 -0.6446 0.0704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0057 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.108 -3.035 8.143</vector3>
                     <vector3 dictRef="g:coupling.g">-1.823 -1.083 2.906</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.704 -1.013 2.716</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">0.5689 0.7613 -0.3112 -0.1077 0.4441 0.8895 0.8153 -0.4725 0.3347</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.303 -0.817 2.12</vector3>
                     <vector3 dictRef="g:coupling.g">-0.465 -0.292 0.757</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.435 -0.273 0.707</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">0.3194 0.8582 -0.4018 0.0086 0.4213 0.9069 0.9476 -0.2931 0.1272</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.686 -0.647 1.332</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.231 0.475</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.216 0.444</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">0.6006 0.5793 -0.5511 0.2681 0.5035 0.8214 0.7533 -0.641 0.1471</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.63 -0.487 1.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.225 -0.174 0.399</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 -0.163 0.373</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">0.806 0.564 0.1794 0.201 -0.5459 0.8134 -0.5567 0.6195 0.5534</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.038 -0.829 1.867</vector3>
                     <vector3 dictRef="g:coupling.g">-0.37 -0.296 0.666</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.346 -0.277 0.623</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">0.7263 0.6588 0.1962 0.101 -0.3846 0.9175 0.6799 -0.6466 -0.3459</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.546 -0.457 1.003</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.163 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.153 0.335</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">0.5157 0.7433 0.4261 0.1325 -0.5606 0.8174 0.8465 -0.3651 -0.3876</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.777 -0.637 1.415</vector3>
                     <vector3 dictRef="g:coupling.g">-0.277 -0.227 0.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.259 -0.213 0.472</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5188 0.7523 0.406 0.5112 -0.1077 0.8527 0.6852 0.6499 -0.3287</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0018 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.346 -0.237 0.583</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.084 0.208</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.079 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2011 0.4796 0.8541 -0.5752 0.6479 -0.4993 0.7929 0.5918 -0.1456</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.131 0.314</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.047 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.044 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7204 -0.6852 -0.1073 0.5547 0.4764 0.6822 -0.4163 -0.551 0.7232</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -5.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.232 -0.073 0.304</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.026 0.109</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.024 0.102</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1219 0.7871 0.6047 0.5447 -0.4562 0.7037 0.8297 0.4152 -0.3731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0026 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.377 -1.389 3.766</vector3>
                     <vector3 dictRef="g:coupling.g">-0.848 -0.496 1.344</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.793 -0.463 1.256</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.404 0.4455 0.799 -0.4953 0.6277 -0.6005 0.7691 0.6383 0.0329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.725 -0.599 1.324</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.214 0.472</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.2 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1004 0.5906 0.8007 -0.543 0.6418 -0.5415 0.8337 0.4892 -0.2563</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.493 -0.415 0.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.148 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.138 0.303</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3292 0.4757 0.8157 0.6659 -0.4956 0.5577 0.6695 0.7267 -0.1536</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.402 -0.365 0.767</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 -0.13 0.274</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.134 -0.122 0.256</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.805 -0.5895 -0.0677 0.4535 0.5377 0.7107 -0.3825 -0.6028 0.7002</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0013 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.908 -0.718 1.626</vector3>
                     <vector3 dictRef="g:coupling.g">-0.324 -0.256 0.58</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.239 0.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.806 -0.5725 -0.1505 0.4076 0.3525 0.8424 0.4292 0.7403 -0.5175</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.441 -0.414 0.855</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.148 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.147 -0.138 0.285</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0726 0.8307 0.552 0.7633 -0.31 0.5668 0.642 0.4625 -0.6115</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.494 -0.438 0.932</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.156 0.333</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.146 0.311</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1043 -0.618 0.7792 0.9722 -0.102 -0.211 0.2099 0.7795 0.5902</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0217 6.0E-4 0.0211</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.58 0.308 11.271</vector3>
                     <vector3 dictRef="g:coupling.g">-4.132 0.11 4.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.863 0.103 3.76</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1007 0.9717 0.2137 0.0268 -0.2174 0.9757 0.9946 -0.0925 -0.048</matrix>
                     <vector3 dictRef="g:coupling.au">-0.009 -7.0E-4 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.202 -0.095 1.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.429 -0.034 0.463</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.401 -0.032 0.433</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">82</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9517 -0.2933 -0.091 0.2114 0.4108 0.8869 0.2227 0.8633 -0.4529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0032 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.763 -1.701 4.465</vector3>
                     <vector3 dictRef="g:coupling.g">-0.986 -0.607 1.593</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.922 -0.567 1.489</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">83</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7711 0.5362 0.3435 -0.5207 0.2204 0.8248 -0.3665 0.8148 -0.4491</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.003 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.947 -1.593 4.54</vector3>
                     <vector3 dictRef="g:coupling.g">-1.052 -0.568 1.62</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.983 -0.531 1.514</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">84</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9932 0.1053 -0.0505 -0.0845 0.9465 0.3114 0.0806 -0.305 0.9489</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0029 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.468 -0.387 0.855</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.138 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.129 0.285</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5011 0.7507 0.4304 0.8646 -0.4135 -0.2855 0.0364 -0.5152 0.8563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.96 -0.785 1.745</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.28 0.623</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.262 0.582</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">86</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.88 0.376 0.2902 -0.4739 0.6528 0.591 0.0327 -0.6576 0.7527</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -4.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.624 -0.053 0.677</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.019 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.208 -0.018 0.226</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9294 0.2542 0.2677 -0.2285 0.9656 -0.1237 -0.2899 0.0538 0.9555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0028 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.155 -1.485 3.64</vector3>
                     <vector3 dictRef="g:coupling.g">-0.769 -0.53 1.299</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.719 -0.495 1.214</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6505 0.7553 -0.08 0.585 0.5654 0.5815 -0.4844 -0.3315 0.8096</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0017 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.088 -0.93 2.018</vector3>
                     <vector3 dictRef="g:coupling.g">-0.388 -0.332 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.363 -0.31 0.673</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9105 0.3597 0.2038 -0.3663 0.9305 -0.0057 -0.1917 -0.0695 0.979</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0011 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.742 -0.578 1.32</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 -0.206 0.471</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 -0.193 0.44</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8376 -0.438 -0.3264 0.4679 0.8837 0.0148 0.282 -0.1651 0.9451</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.175 0.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.062 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.058 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">91</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8155 0.3996 -0.4186 -0.2376 0.8907 0.3875 0.5277 -0.2166 0.8213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.907 -0.846 1.753</vector3>
                     <vector3 dictRef="g:coupling.g">-0.324 -0.302 0.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.303 -0.282 0.585</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">92</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0407 0.986 -0.1618 0.9297 -0.0219 -0.3676 0.366 0.1654 0.9158</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0023 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.404 -1.246 2.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.501 -0.445 0.946</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.468 -0.416 0.884</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT92122.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-28T06:08:15.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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3.49637 3.49886 3.50338 3.50507 3.50814 3.50863 3.51329 3.51607 3.51759 3.51997 3.52286 3.52665 3.52833 3.53189 3.53638 3.53751 3.54067 3.54254 3.54413 3.54879 3.55207 3.55409 3.55786 3.55985 3.56035 3.56315 3.56723 3.56924 3.57059 3.57353 3.57724 3.58022 3.58263 3.58565 3.58900 3.59160 3.59397 3.59824 3.60008 3.60357 3.60531 3.61314 3.61358 3.61503 3.61618 3.61912 3.62439 3.62580 3.62770 3.62967 3.63173 3.63794 3.63904 3.64149 3.64409 3.64504 3.64858 3.65135 3.65716 3.65922 3.66029 3.66531 3.66684 3.67132 3.67253 3.67458 3.67683 3.68012 3.68454 3.68878 3.69037 3.69374 3.69688 3.69954 3.70293 3.70638 3.71038 3.71319 3.71948 3.72033 3.72441 3.72565 3.72942 3.73030 3.73460 3.73541 3.73840 3.74484 3.74635 3.74900 3.75355 3.75637 3.76003 3.76326 3.76426 3.76711 3.76862 3.77450 3.77521 3.77810 3.78105 3.78579 3.78810 3.79078 3.79081 3.79478 3.79738 3.80076 3.80412 3.80910 3.81010 3.81461 3.81853 3.81877 3.82132 3.82341 3.82628 3.83043 3.83265 3.83859 3.84243 3.84496 3.84756 3.85040 3.85382 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4.24163 4.24462 4.24694 4.24910 4.25075 4.25450 4.25504 4.25657 4.25940 4.26137 4.26277 4.26815 4.27023 4.27120 4.27238 4.27539 4.27877 4.27960 4.28420 4.28657 4.28958 4.29166 4.29572 4.29684 4.29982 4.30108 4.30359 4.30487 4.30526 4.30928 4.31122 4.31207 4.31549 4.31891 4.32015 4.32281 4.32390 4.32676 4.32955 4.33386 4.33473 4.33934 4.34268 4.34511 4.34798 4.35108 4.35530 4.35704 4.35868 4.36051 4.36238 4.36577 4.36869 4.37091 4.37671 4.38031 4.38106 4.38410 4.38708 4.38883 4.39617 4.40188 4.40657 4.40691 4.41100 4.41700 4.41714 4.41916 4.42131 4.42232 4.42715 4.42986 4.43394 4.44117 4.44710 4.44830 4.44877 4.45289 4.45648 4.45928 4.46055 4.46136 4.46487 4.46660 4.47093 4.47568 4.47905 4.48215 4.48635 4.48897 4.49273 4.49449 4.49929 4.50092 4.50396 4.50710 4.51099 4.51758 4.52527 4.52957 4.53437 4.54358 4.54933 4.55181 4.55689 4.56119 4.56172 4.56606 4.57134 4.57795 4.58598 4.59918 4.59965 4.60187 4.61290 4.62180 4.62356 4.62749 4.63174 4.63734 4.64226 4.64496 4.65184 4.65827 4.65878 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5.19467 5.19769 5.20004 5.20448 5.20926 5.21124 5.21535 5.22022 5.22939 5.23821 5.24141 5.24706 5.25087 5.26695 5.26965 5.27222 5.27588 5.27932 5.28462 5.28664 5.29501 5.30101 5.31007 5.31448 5.31799 5.32621 5.32990 5.33242 5.33569 5.33748 5.34291 5.34632 5.35122 5.35302 5.35659 5.35916 5.36283 5.36567 5.37205 5.37239 5.37542 5.37968 5.38147 5.38467 5.38714 5.39712 5.39907 5.40324 5.40672 5.40909 5.41138 5.41421 5.41683 5.42033 5.42299 5.42535 5.42987 5.43380 5.43747 5.43979 5.44271 5.44334 5.44588 5.44852 5.45238 5.45674 5.46071 5.46384 5.46795 5.46985 5.47234 5.47388 5.47849 5.48217 5.48500 5.48972 5.49353 5.49470 5.49786 5.50384 5.50957 5.51245 5.51622 5.52616 5.53217 5.54112 5.54495 5.54846 5.55309 5.56170 5.56469 5.56703 5.57410 5.57589 5.58186 5.58791 5.59016 5.59359 5.59714 5.60085 5.60490 5.61222 5.61531 5.61576 5.62224 5.62547 5.63199 5.63991 5.64133 5.64836 5.65721 5.66123 5.67198 5.67516 5.68117 5.68504 5.68870 5.68897 5.69629 5.69883 5.70786 5.70824 5.71631 5.71885 5.72613 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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">2-A.</scalar>
                     </module>
                  </module>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7486 -0.2729 -3.9625</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0419</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-245.2248 -254.6219 -270.7896</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0467 -4.4096 0.1496</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6540 2.2569 -13.9108 0.0467 -4.4096 0.1496</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">235.2425 -8.7387 12.0108 47.3766 -17.9764 -2.6234 55.2019 2.7148 28.5544 -1.5178</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13204.5414 -10010.6888 -4927.7878 -26.9360 51.1829 42.1470 41.7375 224.3045 -26.6676 -3980.4103 -3166.0170 -2668.6989 -4.4412 -32.3277 -35.2050</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1845">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" 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               <property dictRef="cc:occupiedorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
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                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODO01</scalar>
                           <formula concise="C 35.0 H 55.0 B 1.0 I 1.0 N 2.0" formalCharge="0">
                              <atomArray count="35.0 55.0 1.0 1.0 2.0" elementType="C H B I N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">AIMARA</scalar>
                           <scalar dataType="xsd:date">2024-09-28T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">coments</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">2</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.02</scalar>
                           <scalar dataType="xsd:string">State=2-A</scalar>
                           <scalar dataType="xsd:string">HF=-1799.1252701</scalar>
                           <scalar dataType="xsd:string">S2=0.756281</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.750031</scalar>
                           <scalar dataType="xsd:string">RMSD=3.747e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=0.3380462,-0.1910404,-1.5420524</scalar>
                           <scalar dataType="xsd:string">Quadrupole=8.6739203,1.9372847,-10.611205,-1.3443143,-2.3238861,0.4316185</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C35H55B1I1N2)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="I" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.994102727</scalar>
                           <scalar dataType="xsd:string">-0.7700813115</scalar>
                           <scalar dataType="xsd:string">1.269119244</scalar>
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                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.7624491258</scalar>
                           <scalar dataType="xsd:string">-1.3417237308</scalar>
                           <scalar dataType="xsd:string">0.0716397306</scalar>
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                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.3428793136</scalar>
                           <scalar dataType="xsd:string">-1.3077690985</scalar>
                           <scalar dataType="xsd:string">-1.3946946653</scalar>
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                           <scalar dataType="xsd:string">-2.0177450007</scalar>
                           <scalar dataType="xsd:string">-1.5998402398</scalar>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.0085854305</scalar>
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                           <scalar dataType="xsd:string">-1.7000624159</scalar>
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                           <scalar dataType="xsd:string">-2.0224826313</scalar>
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                           <scalar dataType="xsd:string">-0.3311816146</scalar>
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