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                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="C56H32N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">756.6394000000003</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">3</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C56H32N6/c57-33-43-53(59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59)54(60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60)44(34-58)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)55(43)61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61/h1-32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,39,42,79,82,59,62,13,16,33,36,73,76,53,56,15,18,35,38,75,78,55,58,9,11,29,31,69,71,49,51,91,92,10,12,30,32,70,72,50,52,4,1,7,8,27,28,67,68,47,48,3,2,5,6,94,93,89,90,87,88/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.1,58.1/rA:94nC3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHNNNNC2C2N1N1/rB:s1;s2;s3;s4;s1s5;;;s7;s7;s8;s8s10;s9;s9;s10;s11;s11;s12;s13s15;s13;s15;s16s18;s16;s18;s19;s22;;;s27;s27;s28;s28s30;s29;s29;s30;s31;s31;s32;s33s35;s33;s35;s36s38;s36;s38;s39;s42;;;s47;s47;s48;s48s50;s49;s49;s50;s51;s51;s52;s53s55;s53;s55;s56s58;s56;s58;s59;s62;;;s67;s67;s68;s68s70;s69;s69;s70;s71;s71;s72;s73s75;s73;s75;s76s78;s76;s78;s79;s82;s5s67s68;s6s47s48;s3s7s8;s2s27s28;s4;s1;s92;s91;/rC:-1.8757,-.7772,.2269;-.6104,-1.3766,.1209;.5096,-.5622,-.1237;.3299,.8264,-.228;-.9354,1.4259,-.122;-2.0554,.6115,.1226;2.489,-1.1967,-1.4811;2.4425,-1.9142,.6721;2.2029,-.5932,-2.7064;3.5746,-2.0818,-1.3206;2.1492,-2.0933,2.0237;3.543,-2.5439,.0565;3.0373,-.894,-3.779;1.3501,.077,-2.8316;4.4003,-2.3696,-2.412;2.9541,-2.9701,2.7445;1.3199,-1.5671,2.4981;4.3441,-3.4169,.8003;4.1254,-1.7714,-3.6376;2.8374,-.4371,-4.7509;5.2402,-3.0592,-2.3018;4.0345,-3.634,2.1395;2.7399,-3.1404,3.8021;5.1964,-3.9167,.3348;4.7587,-1.9862,-4.501;4.6456,-4.3173,2.7332;.0759,-3.6329,-.6785;-.6214,-3.4586,1.4751;.3408,-3.4074,-2.029;.3284,-4.8772,-.0662;-1.1057,-3.0035,2.7023;-.1212,-4.7664,1.3105;.921,-4.4451,-2.7519;.1043,-2.4533,-2.5016;.9066,-5.9099,-.8118;-1.0824,-3.8944,3.7713;-1.4755,-1.9846,2.8333;-.1081,-5.6455,2.398;1.2112,-5.6811,-2.1502;1.1515,-4.292,-3.8088;1.113,-6.8771,-.3482;-.5909,-5.2023,3.6251;-1.454,-3.5649,4.7443;.2826,-6.659,2.2831;1.6689,-6.4743,-2.7453;-.5869,-5.8748,4.4855;-3.9882,1.9634,-.6733;-4.0349,1.2459,1.4799;-3.6948,2.1426,-2.0248;-5.0888,2.5932,-.0577;-3.7489,.6423,2.7052;-5.1204,2.1309,1.3193;-4.4997,3.0193,-2.7457;-2.8655,1.6163,-2.4992;-5.8898,3.4661,-.8016;-4.5833,.9431,3.7778;-2.896,-.0278,2.8304;-5.9462,2.4187,2.4107;-5.5802,3.6832,-2.1408;-4.2854,3.1896,-3.8033;-6.7422,3.9658,-.3361;-5.6714,1.8204,3.6363;-4.3835,.4861,4.7497;-6.7861,3.1083,2.3005;-6.1912,4.3666,-2.7345;-6.3048,2.0353,4.4996;-.9245,3.5079,-1.4762;-1.6218,3.6821,.6774;-.4403,3.0528,-2.7035;-1.4247,4.8156,-1.3116;-1.8865,3.4567,2.028;-1.8743,4.9264,.0652;-.4637,3.9437,-3.7725;-.0705,2.0339,-2.8345;-1.4379,5.6948,-2.399;-2.4668,4.4942,2.7509;-1.65,2.5026,2.5006;-2.4525,5.9591,.8108;-.9552,5.2515,-3.6262;-.0921,3.6142,-4.7454;-1.8287,6.7082,-2.2842;-2.757,5.7303,2.1492;-2.6971,4.3411,3.8078;-2.659,6.9263,.3472;-.9594,5.924,-4.4867;-3.2147,6.5234,2.7444;-1.0571,2.8166,-.2643;-3.3402,1.1565,.2664;1.7945,-1.1072,-.2676;-.4888,-2.7674,.2632;1.4861,1.6674,-.3693;-3.0318,-1.6181,.3683;-3.9627,-2.2944,.4787;2.4169,2.3437,-.4796;</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=4CzIPN_triplet.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=4CzIPN_triplet.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(</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=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-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=5,53=2/2,8</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">7/30=1/1,2,3,16</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=110,15=1/2</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=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-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=5,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </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">12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 14 14 14 14 12 12 14 14</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 2 2 2 2 0 0 2 2</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="106">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 R100 R101 R102 R103 R104 R105 R106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 15 15 16 16 18 18 19 22 27 27 27 28 28 28 29 29 30 30 31 31 32 33 33 35 35 36 36 38 38 39 42 47 47 47 48 48 48 49 49 50 50 51 51 52 53 53 55 55 56 56 58 58 59 62 67 67 67 68 68 68 69 69 70 70 71 71 72 73 73 75 75 76 76 78 78 79 82 91 92</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 6 92 3 90 4 89 5 91 6 87 88 9 10 89 11 12 89 13 14 12 15 16 17 18 19 20 19 21 22 23 22 24 25 26 29 30 90 31 32 90 33 34 32 35 36 37 38 39 40 39 41 42 43 42 44 45 46 49 50 88 51 52 88 53 54 52 55 56 57 58 59 60 59 61 62 63 62 64 65 66 69 70 87 71 72 87 73 74 72 75 76 77 78 79 80 79 81 82 83 82 84 85 86 94 93</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="106">1.4041 1.4041 1.4366 1.4062 1.4033 1.4041 1.4031 1.4041 1.4366 1.4062 1.4033 1.4031 1.3955 1.4098 1.4011 1.3946 1.4095 1.3979 1.3918 1.0919 1.4529 1.3985 1.3914 1.0907 1.3989 1.4049 1.0924 1.3913 1.0923 1.405 1.0925 1.3916 1.0922 1.0921 1.0921 1.3946 1.4095 1.3982 1.3956 1.4098 1.4015 1.3914 1.0907 1.4525 1.3989 1.3918 1.0918 1.3985 1.405 1.0925 1.3916 1.0922 1.4048 1.0924 1.3911 1.0923 1.0921 1.0921 1.3946 1.4095 1.3979 1.3955 1.4098 1.4011 1.3914 1.0907 1.4529 1.3989 1.3918 1.0919 1.3985 1.405 1.0925 1.3916 1.0922 1.4049 1.0924 1.3913 1.0923 1.0921 1.0921 1.3956 1.4098 1.4015 1.3946 1.4095 1.3982 1.3918 1.0918 1.4525 1.3985 1.3914 1.0907 1.3989 1.4048 1.0924 1.3911 1.0923 1.405 1.0925 1.3916 1.0922 1.0921 1.0921 1.1559 1.1559</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="174">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</array>
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                               dictRef="g:deriv"
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">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">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 42 out of a maximum of 564</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">0.00375 0.00829 0.00845 0.01204 0.01458 0.01601 0.01642 0.01719 0.01727 0.01737 0.01752 0.01793 0.01829 0.01862 0.01876 0.01879 0.01883 0.01885 0.01890 0.01904 0.01919 0.01928 0.01937 0.01942 0.01949 0.01972 0.01977 0.01996 0.01998 0.02004 0.02031 0.02044 0.02081 0.02083 0.02084 0.02084 0.02084 0.02086 0.02086 0.02089 0.02103 0.02111 0.02114 0.02116 0.02117 0.02117 0.02119 0.02120 0.02121 0.02121 0.02122 0.02122 0.02124 0.02126 0.02128 0.02131 0.02148 0.02152 0.02156 0.02157 0.02158 0.02159 0.02161 0.02161 0.02163 0.02163 0.02167 0.02168 0.02169 0.02170 0.02171 0.02172 0.02174 0.02175 0.02180 0.02188 0.02195 0.02209 0.02214 0.02230 0.02373 0.02521 0.02659 0.03110 0.03196 0.03687 0.04072 0.04978 0.04988 0.06009 0.06457 0.10524 0.11264 0.15326 0.15471 0.15699 0.15918 0.15971 0.15989 0.15995 0.15998 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16006 0.16012 0.16015 0.16034 0.16035 0.16039 0.16073 0.16106 0.18878 0.19538 0.21462 0.21904 0.21993 0.21998 0.22002 0.22010 0.22015 0.22078 0.22106 0.22552 0.22582 0.22598 0.22608 0.22613 0.22682 0.22695 0.22772 0.23568 0.23970 0.24349 0.24470 0.24502 0.24521 0.24549 0.24616 0.24686 0.24754 0.24863 0.24896 0.24926 0.24957 0.24976 0.25066 0.25171 0.25321 0.25493 0.26137 0.26818 0.27109 0.28378 0.33331 0.33763 0.34464 0.34528 0.34529 0.34530 0.34531 0.34535 0.34539 0.34541 0.34542 0.34551 0.34551 0.34552 0.34552 0.34555 0.34557 0.34558 0.34558 0.34565 0.34566 0.34567 0.34568 0.34571 0.34571 0.34573 0.34574 0.34607 0.34616 0.34635 0.34659 0.34727 0.34846 0.34910 0.35428 0.35666 0.35996 0.36111 0.36431 0.36681 0.37003 0.37296 0.38043 0.38445 0.39115 0.39410 0.40039 0.40247 0.40343 0.40753 0.41246 0.41798 0.42042 0.42218 0.42410 0.42440 0.42458 0.42480 0.42547 0.42619 0.42759 0.42973 0.43342 0.43448 0.43478 0.43520 0.43541 0.43635 0.44072 0.44171 0.44545 0.44569 0.44616 0.44834 0.45061 0.45203 0.45344 0.45447 0.45634 0.45679 0.45735 0.45778 0.45913 0.45963 0.46057 0.46209 0.46453 0.46512 0.46536 0.46618 0.46645 0.46663 0.46688 0.46723 0.46749 0.46804 0.46853 0.46862 0.46911 0.47079 0.47360 0.47996 0.49159 0.49833 0.51223 0.72576 0.76817 1.27639 1.30545</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-7.98810375e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="564">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 R100 R101 R102 R103 R104 R105 R106 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 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 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280</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">0.000016 0.000002 0.001064 0.000267</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">-7.685849e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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 R100 R101 R102 R103 R104 R105 R106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 15 15 16 16 18 18 19 22 27 27 27 28 28 28 29 29 30 30 31 31 32 33 33 35 35 36 36 38 38 39 42 47 47 47 48 48 48 49 49 50 50 51 51 52 53 53 55 55 56 56 58 58 59 62 67 67 67 68 68 68 69 69 70 70 71 71 72 73 73 75 75 76 76 78 78 79 82 91 92</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 6 92 3 90 4 89 5 91 6 87 88 9 10 89 11 12 89 13 14 12 15 16 17 18 19 20 19 21 22 23 22 24 25 26 29 30 90 31 32 90 33 34 32 35 36 37 38 39 40 39 41 42 43 42 44 45 46 49 50 88 51 52 88 53 54 52 55 56 57 58 59 60 59 61 62 63 62 64 65 66 69 70 87 71 72 87 73 74 72 75 76 77 78 79 80 79 81 82 83 82 84 85 86 94 93</array>
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                               size="279">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.1177672151</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
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                                 id="a1"
                                 x3="-1.875671"
                                 y3="-0.777154"
                                 z3="0.226932">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.610378"
                                 y3="-1.376621"
                                 z3="0.120874">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.509618"
                                 y3="-0.562222"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.329912"
                                 y3="0.826419"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
                           </atom>
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                                 x3="-2.055376"
                                 y3="0.611475"
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                              </property>
                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                                 id="a12"
                                 x3="3.543024"
                                 y3="-2.54394"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.893978"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a19"
                                 x3="4.125373"
                                 y3="-1.771362"
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                              </property>
                           </atom>
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                                 id="a20"
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                                 y3="-0.437083"
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                              </property>
                           </atom>
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                                 id="a21"
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                                 y3="-3.059164"
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                              </property>
                           </atom>
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                                 id="a22"
                                 x3="4.034507"
                                 y3="-3.634005"
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                              </property>
                           </atom>
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                                 id="a23"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.196415"
                                 y3="-3.916647"
                                 z3="0.334767">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="4.758738"
                                 y3="-1.986214"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.645571"
                                 y3="-4.317344"
                                 z3="2.733185">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.075931"
                                 y3="-3.632921"
                                 z3="-0.678524">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.621406"
                                 y3="-3.458611"
                                 z3="1.475093">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.340757"
                                 y3="-3.407446"
                                 z3="-2.029025">
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="0.328428"
                                 y3="-4.877169"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.105742"
                                 y3="-3.003471"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.121246"
                                 y3="-4.766349"
                                 z3="1.310503">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.921036"
                                 y3="-4.445051"
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                              </property>
                           </atom>
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                                 x3="0.104332"
                                 y3="-2.453349"
                                 z3="-2.501622">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.906572"
                                 y3="-5.909938"
                                 z3="-0.811848">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.082443"
                                 y3="-3.89443"
                                 z3="3.771309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.475538"
                                 y3="-1.984593"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-0.108145"
                                 y3="-5.645524"
                                 z3="2.397972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="1.211189"
                                 y3="-5.6811"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.151474"
                                 y3="-4.291967"
                                 z3="-3.80881">
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                              </property>
                           </atom>
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                                 x3="-0.590881"
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                           <atom elementType="H"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                                 y3="-0.552687"
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                           </atom>
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                           </atom>
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                                 id="a28"
                                 x3="-0.470902"
                                 y3="-3.483427"
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                           <bond atomRefs2="a51 a57" order="S"/>
                           <bond atomRefs2="a51 a56" order="S"/>
                           <bond atomRefs2="a52 a58" order="S"/>
                           <bond atomRefs2="a53 a60" order="S"/>
                           <bond atomRefs2="a53 a59" order="S"/>
                           <bond atomRefs2="a55 a61" order="S"/>
                           <bond atomRefs2="a55 a59" order="S"/>
                           <bond atomRefs2="a56 a62" order="S"/>
                           <bond atomRefs2="a56 a63" order="S"/>
                           <bond atomRefs2="a58 a62" order="S"/>
                           <bond atomRefs2="a58 a64" order="S"/>
                           <bond atomRefs2="a59 a65" order="S"/>
                           <bond atomRefs2="a62 a66" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a67 a87" order="S"/>
                           <bond atomRefs2="a67 a69" order="S"/>
                           <bond atomRefs2="a68 a72" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a87" order="S"/>
                           <bond atomRefs2="a69 a73" order="S"/>
                           <bond atomRefs2="a69 a74" order="S"/>
                           <bond atomRefs2="a70 a75" order="S"/>
                           <bond atomRefs2="a70 a72" order="S"/>
                           <bond atomRefs2="a71 a77" order="S"/>
                           <bond atomRefs2="a71 a76" order="S"/>
                           <bond atomRefs2="a72 a78" order="S"/>
                           <bond atomRefs2="a73 a80" order="S"/>
                           <bond atomRefs2="a73 a79" order="S"/>
                           <bond atomRefs2="a75 a81" order="S"/>
                           <bond atomRefs2="a75 a79" order="S"/>
                           <bond atomRefs2="a76 a82" order="S"/>
                           <bond atomRefs2="a76 a83" order="S"/>
                           <bond atomRefs2="a78 a82" order="S"/>
                           <bond atomRefs2="a78 a84" order="S"/>
                           <bond atomRefs2="a79 a85" order="S"/>
                           <bond atomRefs2="a82 a86" order="S"/>
                           <bond atomRefs2="a91 a94" order="S"/>
                           <bond atomRefs2="a92 a93" order="S"/>
                        </bondArray>
                        <formula concise="C56H32N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">756.6394000000003</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C56H32N6/c57-33-43-53(59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59)54(60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60)44(34-58)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)55(43)61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61/h1-32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,39,42,79,82,59,62,13,16,33,36,73,76,53,56,15,18,35,38,75,78,55,58,9,11,29,31,69,71,49,51,91,92,10,12,30,32,70,72,50,52,4,1,7,8,27,28,67,68,47,48,3,2,5,6,94,93,89,90,87,88/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.1,58.1/rA:94nC3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHNNNNC2C2N1N1/rB:s1;s2;s3;s4;s1s5;;;s7;s7;s8;s8s10;s9;s9;s10;s11;s11;s12;s13s15;s13;s15;s16s18;s16;s18;s19;s22;;;s27;s27;s28;s28s30;s29;s29;s30;s31;s31;s32;s33s35;s33;s35;s36s38;s36;s38;s39;s42;;;s47;s47;s48;s48s50;s49;s49;s50;s51;s51;s52;s53s55;s53;s55;s56s58;s56;s58;s59;s62;;;s67;s67;s68;s68s70;s69;s69;s70;s71;s71;s72;s73s75;s73;s75;s76s78;s76;s78;s79;s82;s5s67s68;s6s47s48;s3s7s8;s2s27s28;s4;s1;s92;s91;/rC:-1.8718,-.7666,.4092;-.5533,-1.3168,.2478;.545,-.5244,-.0025;.3962,.8912,-.1232;-.9256,1.455,-.0172;-2.0203,.6535,.2385;2.4929,-1.2463,-1.3661;2.4679,-1.904,.7982;2.2108,-.6507,-2.5983;3.5495,-2.1696,-1.2095;2.1951,-2.0412,2.1604;3.5322,-2.5933,.1793;3.0124,-1.0025,-3.6792;1.3871,.0564,-2.7127;4.3415,-2.5101,-2.3112;2.9819,-2.929,2.8885;1.3987,-1.4664,2.6358;4.3154,-3.476,.9311;4.0661,-1.9229,-3.5419;2.8157,-.5527,-4.6551;5.1575,-3.2283,-2.2041;4.0261,-3.6469,2.2818;2.783,-3.0639,3.9543;5.139,-4.0195,.4627;4.6738,-2.1777,-4.4128;4.6241,-4.3364,2.8816;.039,-3.5308,-.7598;-.4709,-3.4834,1.4398;.1774,-3.1813,-2.0954;.2892,-4.8314,-.2791;-.8546,-3.0815,2.7381;-.0453,-4.815,1.1438;.6432,-4.1765,-2.965;-.0755,-2.1833,-2.453;.7466,-5.8056,-1.149;-.8135,-4.0443,3.7304;-1.1626,-2.0555,2.9441;-.0007,-5.7526,2.154;.9333,-5.4578,-2.5004;.7775,-3.9381,-4.0216;.9552,-6.8184,-.8001;-.3926,-5.3574,3.4472;-1.1038,-3.7821,4.7487;.3349,-6.773,1.9634;1.2998,-6.2125,-3.1987;-.3632,-6.0901,4.2562;-3.9802,1.8991,-.677;-4.0536,1.3278,1.5079;-3.6493,2.0158,-2.0284;-5.139,2.5019,-.1412;-3.7791,.813,2.7778;-5.1874,2.1321,1.2617;-4.4816,2.7876,-2.8319;-2.7677,1.5211,-2.4373;-5.9655,3.2715,-.9684;-4.6656,1.1243,3.8034;-2.894,.2016,2.9637;-6.0661,2.4321,2.3088;-5.6249,3.4176,-2.3092;-4.2395,2.9035,-3.8911;-6.862,3.7474,-.5643;-5.7986,1.9255,3.5762;-4.4744,.7374,4.8071;-6.9432,3.0587,2.1309;-6.2558,4.0194,-2.9671;-6.473,2.151,4.4052;-.9192,3.5045,-1.4211;-1.6136,3.7452,.7161;-.4313,3.0098,-2.6336;-1.3908,4.8289,-1.2958;-1.8905,3.5595,2.0719;-1.8394,4.9832,.076;-.4256,3.8724,-3.7248;-.0784,1.9809,-2.7268;-1.3758,5.6794,-2.4069;-2.4447,4.6271,2.7699;-1.6808,2.6099,2.5649;-2.394,6.0465,.7977;-.8922,5.1944,-3.6176;-.0507,3.5114,-4.6854;-1.7442,6.7044,-2.3224;-2.7039,5.8574,2.1406;-2.6804,4.5038,3.8298;-2.5782,7.0072,.3112;-.8744,5.8442,-4.4953;-3.1427,6.6749,2.717;-1.0716,2.8473,-.2003;-3.3178,1.2034,.3308;1.8242,-1.108,-.1492;-.3821,-2.7274,.3123;1.5274,1.7178,-.2654;-2.9915,-1.597,.5899;-3.9116,-2.2951,.7579;2.4647,2.3982,-.4009;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0739412 0.0369652 0.0310165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1050  1050  1050  1050  1050 MxSgAt=    94 MxSgA2=    94.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1053  1053  1053  1053  1053 MxSgAt=    94 MxSgA2=    94.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0585</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">C C C C C C C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H N N N N C C N N</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">13 13 13 13 13 13 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 14 14 14 14 13 13 14 14</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">-0.06510 0.07345 0.07360 -0.06511 0.07346 0.07360 0.01949 0.00955 0.00600 0.00367 0.00555 0.00193 -0.00391 -0.00046 -0.00219 -0.00405 -0.00042 -0.00239 0.00502 0.00019 0.00025 0.00495 0.00023 0.00012 -0.00040 -0.00042 0.00962 0.01942 0.00559 0.00192 0.00606 0.00366 -0.00403 -0.00041 -0.00237 -0.00393 -0.00045 -0.00220 0.00494 0.00023 0.00012 0.00504 0.00019 0.00024 -0.00042 -0.00040 0.00952 0.01946 0.00557 0.00194 0.00603 0.00369 -0.00407 -0.00042 -0.00239 -0.00394 -0.00046 -0.00221 0.00497 0.00023 0.00012 0.00504 0.00019 0.00025 -0.00042 -0.00040 0.01939 0.00959 0.00609 0.00368 0.00562 0.00192 -0.00395 -0.00046 -0.00222 -0.00405 -0.00041 -0.00238 0.00506 0.00019 0.00025 0.00496 0.00023 0.00012 -0.00040 -0.00042 0.00068 0.00072 0.00059 0.00057 0.01332 0.01332 -0.01064 -0.01064</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">-36.59464 41.28657 41.36851 -36.59630 41.29126 41.36782 10.95630 5.37045 3.37214 2.06051 3.11878 1.08758 -2.20044 -1.02026 -1.23072 -2.27914 -0.93614 -1.34272 2.81916 0.42508 0.54892 2.78382 0.51802 0.26245 -0.89238 -0.94165 5.40593 10.91647 3.14469 1.07938 3.40624 2.05971 -2.26725 -0.91103 -1.33424 -2.20727 -1.01549 -1.23892 2.77750 0.51415 0.26090 2.83058 0.42664 0.54627 -0.94050 -0.89811 5.35218 10.93611 3.13230 1.09051 3.38803 2.07143 -2.28828 -0.94105 -1.34606 -2.21300 -1.02553 -1.24011 2.79372 0.51968 0.26236 2.83434 0.42742 0.55066 -0.94535 -0.89748 10.89865 5.39033 3.42189 2.07055 3.15719 1.08128 -2.21944 -1.02065 -1.24802 -2.27516 -0.91480 -1.33664 2.84525 0.42899 0.54804 2.78602 0.51558 0.26069 -0.90302 -0.94376 0.11047 0.11706 0.09608 0.09138 7.48477 7.48437 -1.71856 -1.71867</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">-13.05788 14.73207 14.76131 -13.05847 14.73375 14.76107 3.90948 1.91631 1.20326 0.73524 1.11286 0.38808 -0.78517 -0.36406 -0.43915 -0.81326 -0.33404 -0.47912 1.00594 0.15168 0.19587 0.99334 0.18484 0.09365 -0.31843 -0.33600 1.92897 3.89527 1.12210 0.38515 1.21543 0.73496 -0.80901 -0.32508 -0.47609 -0.78761 -0.36235 -0.44208 0.99108 0.18346 0.09309 1.01002 0.15224 0.19492 -0.33559 -0.32047 1.90979 3.90228 1.11768 0.38912 1.20893 0.73914 -0.81651 -0.33579 -0.48031 -0.78965 -0.36594 -0.44250 0.99687 0.18543 0.09362 1.01136 0.15251 0.19649 -0.33732 -0.32024 3.88891 1.92341 1.22101 0.73882 1.12656 0.38583 -0.79195 -0.36419 -0.44532 -0.81183 -0.32642 -0.47695 1.01526 0.15307 0.19555 0.99412 0.18397 0.09302 -0.32222 -0.33676 0.03942 0.04177 0.03428 0.03261 2.67075 2.67061 -0.61322 -0.61326</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">-12.20666 13.77172 13.79905 -12.20721 13.77328 13.79882 3.65463 1.79139 1.12483 0.68731 1.04031 0.36278 -0.73399 -0.34032 -0.41052 -0.76024 -0.31226 -0.44788 0.94037 0.14179 0.18310 0.92858 0.17279 0.08754 -0.29767 -0.31410 1.80322 3.64134 1.04896 0.36004 1.13620 0.68705 -0.75627 -0.30389 -0.44505 -0.73627 -0.33873 -0.41326 0.92647 0.17150 0.08703 0.94418 0.14231 0.18222 -0.31372 -0.29958 1.78529 3.64789 1.04482 0.36376 1.13012 0.69095 -0.76329 -0.31390 -0.44900 -0.73818 -0.34208 -0.41366 0.93189 0.17335 0.08751 0.94543 0.14257 0.18368 -0.31533 -0.29937 3.63540 1.79802 1.14142 0.69066 1.05312 0.36068 -0.74033 -0.34045 -0.41629 -0.75891 -0.30515 -0.44586 0.94907 0.14310 0.18281 0.92932 0.17198 0.08696 -0.30122 -0.31480 0.03685 0.03905 0.03205 0.03048 2.49665 2.49652 -0.57325 -0.57329</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">0.077710 -0.268116 -0.262387 0.077717 -0.268151 -0.262391 0.014498 -0.000144 -0.002154 0.016795 0.013930 -0.000337 0.000238 0.000163 0.002450 0.000104 -0.001315 -0.000130 0.001943 0.000152 0.000701 -0.000322 0.000196 0.000871 0.000382 0.000206 -0.013648 -0.027656 0.018879 0.013728 0.022647 0.004637 -0.010397 -0.004341 -0.004712 -0.011049 -0.003295 -0.008711 0.022435 -0.001178 -0.001047 0.020763 -0.001337 -0.001091 -0.000260 -0.001096 -0.000142 0.014471 0.013969 -0.000334 -0.002163 0.016829 0.000102 -0.001316 -0.000134 0.000238 0.000169 0.002454 -0.000326 0.000196 0.000872 0.001947 0.000153 0.000700 0.000205 0.000382 -0.027722 -0.013699 0.022784 0.004700 0.018974 0.013762 -0.011107 -0.003297 -0.008750 -0.010425 -0.004341 -0.004703 0.020882 -0.001339 -0.001092 0.022513 -0.001180 -0.001049 -0.001098 -0.000259 0.145331 -0.045880 -0.045696 0.144710 -0.008138 -0.008146 0.044382 0.044394</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">0.089367 -0.271735 -0.278141 0.089369 -0.271746 -0.278149 -0.023805 0.001208 0.012602 -0.005358 0.003647 0.008986 -0.006334 -0.003168 -0.005829 -0.004757 -0.002430 -0.001385 0.009830 -0.001186 -0.000690 0.012919 -0.000438 -0.000442 -0.001384 0.000582 0.014756 0.018504 -0.001391 -0.005134 -0.012104 0.006743 0.005787 0.000598 0.003233 0.004964 0.000318 0.005362 -0.009902 0.000928 0.001478 -0.008952 0.000316 0.001106 0.001035 0.000110 0.001168 -0.023831 0.003684 0.009006 0.012680 -0.005346 -0.004774 -0.002429 -0.001381 -0.006364 -0.003166 -0.005853 0.012967 -0.000438 -0.000443 0.009892 -0.001187 -0.000692 0.000584 -0.001389 0.018512 0.014773 -0.012170 0.006726 -0.001418 -0.005148 0.004991 0.000325 0.005379 0.005800 0.000599 0.003227 -0.009005 0.000318 0.001105 -0.009939 0.000929 0.001480 0.000107 0.001036 -0.092061 0.099227 0.098775 -0.091698 -0.003377 -0.003367 0.035860 0.035859</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">-0.167077 0.539851 0.540528 -0.167086 0.539897 0.540540 0.009307 -0.001064 -0.010447 -0.011437 -0.017577 -0.008649 0.006096 0.003005 0.003379 0.004653 0.003746 0.001516 -0.011773 0.001034 -0.000011 -0.012596 0.000242 -0.000430 0.001002 -0.000788 -0.001108 0.009152 -0.017488 -0.008594 -0.010544 -0.011379 0.004609 0.003743 0.001479 0.006085 0.002977 0.003349 -0.012533 0.000250 -0.000431 -0.011811 0.001021 -0.000015 -0.000776 0.000986 -0.001026 0.009360 -0.017652 -0.008671 -0.010517 -0.011483 0.004671 0.003744 0.001515 0.006126 0.002997 0.003400 -0.012641 0.000242 -0.000429 -0.011839 0.001033 -0.000008 -0.000789 0.001007 0.009210 -0.001074 -0.010614 -0.011426 -0.017556 -0.008614 0.006116 0.002971 0.003371 0.004625 0.003742 0.001476 -0.011877 0.001021 -0.000013 -0.012574 0.000251 -0.000431 0.000991 -0.000776 -0.053269 -0.053348 -0.053079 -0.053011 0.011515 0.011513 -0.080243 -0.080253</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">-0.017835 0.015591 0.013645 -0.017832 0.015588 0.013637 -0.012792 -0.024976 0.019110 0.012947 0.023965 0.009531 -0.008932 -0.000747 -0.006221 -0.010390 -0.003395 -0.005910 0.019456 -0.000472 -0.000904 0.018230 -0.001357 -0.001237 0.000194 -0.001356 -0.020485 0.001093 0.022168 0.004771 0.010989 0.016975 -0.006841 -0.002423 -0.004348 -0.005230 0.000370 -0.002504 0.010638 -0.000902 -0.000606 0.013293 0.000017 -0.000315 -0.001205 0.000685 -0.025014 -0.012857 0.024086 0.009569 0.019222 0.013034 -0.010422 -0.003398 -0.005908 -0.008983 -0.000751 -0.006250 0.018306 -0.001359 -0.001238 0.019568 -0.000473 -0.000904 -0.001358 0.000197 0.001033 -0.020502 0.011050 0.017050 0.022259 0.004793 -0.005262 0.000368 -0.002520 -0.006861 -0.002426 -0.004348 0.013365 0.000016 -0.000315 0.010681 -0.000903 -0.000606 0.000688 -0.001207 0.039430 0.101954 0.101477 0.039228 -0.007365 -0.007361 0.013161 0.013161</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">-0.022973 0.116667 0.110544 -0.022989 0.116603 0.110506 -0.029033 0.004373 0.000063 0.007893 0.007186 0.006099 -0.005160 -0.004405 -0.004388 -0.000276 0.004348 -0.001045 0.003297 -0.001959 -0.001010 0.008078 0.001613 0.000017 -0.002575 0.002294 -0.014328 -0.010841 0.002285 0.011052 0.007390 0.008129 -0.004345 -0.000534 -0.002970 -0.004463 -0.004364 -0.004149 0.010534 -0.000783 -0.000354 0.008331 -0.000488 -0.000283 -0.000827 0.000201 0.004370 -0.029052 0.007206 0.006116 0.000098 0.007931 -0.000283 0.004342 -0.001045 -0.005180 -0.004400 -0.004401 0.008108 0.001614 0.000016 0.003327 -0.001961 -0.001012 0.002302 -0.002585 -0.010842 -0.014348 0.007437 0.008169 0.002301 0.011068 -0.004486 -0.004366 -0.004169 -0.004355 -0.000528 -0.002969 0.008377 -0.000488 -0.000284 0.010571 -0.000784 -0.000354 0.000203 -0.000830 0.112919 0.050834 0.050625 0.112539 0.001428 0.001432 -0.010167 -0.010147</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.016458 0.077449 0.086272 -0.016420 0.077453 0.086241 -0.001821 -0.016441 0.007653 0.005810 -0.000099 0.009601 -0.002962 -0.003199 -0.002892 -0.004469 -0.001928 -0.002784 0.007518 0.000127 0.000038 0.008376 -0.001346 -0.000377 0.001058 -0.001626 0.009303 -0.026868 0.006930 0.002759 -0.002330 0.005746 0.001141 0.004713 -0.000115 -0.003987 -0.003181 -0.003246 0.005046 0.001950 0.000134 0.000819 -0.001903 -0.000966 0.002687 -0.002789 -0.016465 -0.001826 -0.000081 0.009618 0.007701 0.005844 -0.004482 -0.001920 -0.002786 -0.002984 -0.003203 -0.002911 0.008413 -0.001348 -0.000377 0.007563 0.000127 0.000037 -0.001631 0.001063 -0.026887 0.009309 -0.002315 0.005769 0.006939 0.002768 -0.003998 -0.003175 -0.003253 0.001139 0.004705 -0.000114 0.000832 -0.001906 -0.000967 0.005060 0.001952 0.000133 -0.002799 0.002694 0.016594 0.102146 0.101760 0.016515 0.001032 0.001034 -0.007271 -0.007263</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">0.0969 0.0695 0.9929 0.8034 0.5834 -0.1193 -0.5875 0.8092 7.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1705 0.0682 0.1023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.876 9.148 13.728</vector3>
                     <vector3 dictRef="g:coupling.g">-8.163 3.264 4.898</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.631 3.051 4.579</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8674 -0.4917 -0.0763 0.4775 0.8657 -0.1504 0.14 0.094 0.9857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2872 -0.2766 0.5638</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.542 -37.115 75.657</vector3>
                     <vector3 dictRef="g:coupling.g">-13.753 -13.244 26.996</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.856 -12.38 25.237</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">-0.1996 0.977 -0.0751 0.9708 0.1867 -0.151 0.1335 0.1031 0.9857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2876 -0.277 0.5645</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.588 -37.165 75.753</vector3>
                     <vector3 dictRef="g:coupling.g">-13.769 -13.261 27.031</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.872 -12.397 25.268</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">0.0969 0.0694 0.9929 0.8033 0.5835 -0.1192 -0.5876 0.8091 8.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1705 0.0682 0.1023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.877 9.149 13.728</vector3>
                     <vector3 dictRef="g:coupling.g">-8.163 3.264 4.899</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.631 3.052 4.579</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8674 -0.4917 -0.0762 0.4775 0.8657 -0.1503 0.1399 0.094 0.9857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2872 -0.2766 0.5638</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.544 -37.117 75.661</vector3>
                     <vector3 dictRef="g:coupling.g">-13.754 -13.244 26.998</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.857 -12.381 25.238</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1995 0.977 -0.0751 0.9708 0.1866 -0.1509 0.1334 0.103 0.9857</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2876 -0.2769 0.5645</vector3>
                     <vector3 dictRef="g:coupling.mhz">-38.588 -37.164 75.752</vector3>
                     <vector3 dictRef="g:coupling.g">-13.769 -13.261 27.03</vector3>
                     <vector3 dictRef="g:coupling.ten">-12.872 -12.397 25.268</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4509 0.8184 0.3561 0.4898 -0.5604 0.6679 0.7462 -0.1268 -0.6536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0316 -0.0105 0.0421</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.246 -1.403 5.649</vector3>
                     <vector3 dictRef="g:coupling.g">-1.515 -0.501 2.016</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.416 -0.468 1.884</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">0.6005 0.7201 0.3477 -0.5415 0.0462 0.8394 -0.5884 0.6924 -0.4177</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0276 -0.0048 0.0324</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.698 -0.643 4.341</vector3>
                     <vector3 dictRef="g:coupling.g">-1.32 -0.229 1.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.234 -0.214 1.448</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.647 -0.5387 0.5396 -0.5352 0.1831 0.8246 0.5431 0.8223 0.1699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.018 -0.0088 0.0268</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.417 -1.179 3.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.863 -0.421 1.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.806 -0.393 1.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0033 -0.5147 0.8574 -0.4881 0.7491 0.4479 0.8728 0.417 0.2536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0103 0.0253</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.007 -1.385 3.392</vector3>
                     <vector3 dictRef="g:coupling.g">-0.716 -0.494 1.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.669 -0.462 1.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4445 0.4237 0.7893 -0.4415 0.663 -0.6045 0.7794 0.6172 0.1076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0217 -0.0122 0.0339</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.909 -1.64 4.549</vector3>
                     <vector3 dictRef="g:coupling.g">-1.038 -0.585 1.623</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.97 -0.547 1.517</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">-0.2085 -0.3111 0.9272 0.8452 -0.5343 0.0108 0.4921 0.786 0.3743</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0063 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.777 -0.843 2.62</vector3>
                     <vector3 dictRef="g:coupling.g">-0.634 -0.301 0.935</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.593 -0.281 0.874</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5785 0.7725 0.2621 0.529 -0.5998 0.6003 -0.6209 0.2086 0.7556</matrix>
                     <vector3 dictRef="g:coupling.au">-0.014 0.0045 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.882 0.605 1.277</vector3>
                     <vector3 dictRef="g:coupling.g">-0.672 0.216 0.456</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.628 0.202 0.426</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4597 0.7357 0.4974 0.7156 -0.6385 0.2831 -0.5259 -0.2258 0.82</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -9.0E-4 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.094 -0.487 3.581</vector3>
                     <vector3 dictRef="g:coupling.g">-1.104 -0.174 1.278</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.032 -0.162 1.194</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">0.4896 0.8115 0.3189 0.4298 -0.5428 0.7215 0.7587 -0.2162 -0.6146</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 0.0029 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.438 0.395 1.044</vector3>
                     <vector3 dictRef="g:coupling.g">-0.513 0.141 0.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.48 0.132 0.348</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">0.5908 0.782 0.1988 -0.5024 0.1637 0.849 0.6313 -0.6014 0.4896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 0.004 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.844 0.531 1.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.658 0.189 0.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.615 0.177 0.438</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7268 0.6562 -0.2029 -0.4488 0.6773 0.583 0.52 -0.3327 0.7867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0018 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.985 -0.982 3.967</vector3>
                     <vector3 dictRef="g:coupling.g">-1.065 -0.35 1.415</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.996 -0.328 1.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6202 0.727 0.2946 -0.4234 -0.0059 0.9059 -0.6604 0.6866 -0.3041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 0.002 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.014 0.271 0.742</vector3>
                     <vector3 dictRef="g:coupling.g">-0.362 0.097 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.338 0.091 0.248</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">0.506 -0.5722 0.6454 -0.6077 0.2945 0.7375 0.6121 0.7654 0.1987</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0159 -0.0115 0.0273</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.127 -1.542 3.669</vector3>
                     <vector3 dictRef="g:coupling.g">-0.759 -0.55 1.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.71 -0.514 1.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6664 0.5842 0.4633 -0.4035 0.8051 -0.4349 -0.627 0.1029 0.7722</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.866 -0.543 1.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.309 -0.194 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.289 -0.181 0.47</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">0.5331 0.7501 0.3915 0.2456 -0.58 0.7767 0.8096 -0.3179 -0.4934</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -4.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.7 -0.192 0.892</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.068 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.064 0.298</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4968 0.0611 0.8657 0.6611 -0.6197 0.423 0.5624 0.7824 0.2675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 -0.0122 0.0289</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.233 -1.643 3.876</vector3>
                     <vector3 dictRef="g:coupling.g">-0.797 -0.586 1.383</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.745 -0.548 1.293</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4423 0.8608 0.2517 -0.6558 0.119 0.7455 0.6118 -0.4948 0.6172</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.816 -0.742 1.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.265 0.556</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.248 0.52</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4625 0.817 0.3444 -0.2636 -0.2442 0.9332 0.8465 -0.5224 0.1024</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -3.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.179 0.873</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.064 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.06 0.291</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5447 0.6099 -0.5756 0.5423 0.7797 0.3129 -0.6396 0.1417 0.7555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -8.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.364 -0.44 1.804</vector3>
                     <vector3 dictRef="g:coupling.g">-0.487 -0.157 0.644</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.455 -0.147 0.602</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5591 0.1704 0.8114 0.5619 0.7975 0.2196 0.6097 -0.5787 0.5416</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -8.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.446 -0.438 1.884</vector3>
                     <vector3 dictRef="g:coupling.g">-0.516 -0.156 0.672</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.482 -0.146 0.629</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8707 0.3446 0.3508 -0.1273 -0.5311 0.8377 -0.475 0.7741 0.4186</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0275 -0.0048 0.0324</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.694 -0.648 4.342</vector3>
                     <vector3 dictRef="g:coupling.g">-1.318 -0.231 1.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.232 -0.216 1.448</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">0.9185 0.1709 0.3565 -0.3788 0.6386 0.6699 0.1131 0.7503 -0.6513</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0317 -0.0103 0.042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.249 -1.386 5.635</vector3>
                     <vector3 dictRef="g:coupling.g">-1.516 -0.495 2.011</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.417 -0.462 1.879</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">0.2595 -0.5554 0.7901 -0.4928 0.6275 0.6029 0.8306 0.5458 0.1109</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0216 -0.0121 0.0338</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.9 -1.629 4.529</vector3>
                     <vector3 dictRef="g:coupling.g">-1.035 -0.581 1.616</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.967 -0.544 1.511</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3619 -0.1026 0.9266 -0.2394 0.9708 0.0141 0.901 0.2167 0.3759</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0063 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.773 -0.841 2.615</vector3>
                     <vector3 dictRef="g:coupling.g">-0.633 -0.3 0.933</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.592 -0.281 0.872</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3092 0.78 0.544 0.0063 -0.5704 0.8214 0.951 0.2573 0.1714</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0181 -0.0089 0.027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.427 -1.19 3.617</vector3>
                     <vector3 dictRef="g:coupling.g">-0.866 -0.425 1.291</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.809 -0.397 1.206</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4907 0.1568 0.8571 -0.5548 0.7023 -0.4461 0.6719 0.6944 0.2577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0103 0.0253</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.01 -1.384 3.395</vector3>
                     <vector3 dictRef="g:coupling.g">-0.717 -0.494 1.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.671 -0.462 1.132</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">0.9277 0.3146 0.201 -0.0038 -0.5304 0.8477 -0.3733 0.7872 0.4909</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 0.0039 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.833 0.525 1.307</vector3>
                     <vector3 dictRef="g:coupling.g">-0.654 0.187 0.467</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.611 0.175 0.436</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">0.8537 0.4828 -0.195 -0.4959 0.6399 -0.5869 -0.1586 0.5978 0.7858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0018 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.982 -0.985 3.968</vector3>
                     <vector3 dictRef="g:coupling.g">-1.064 -0.352 1.416</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.995 -0.329 1.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8837 0.3615 0.2972 -0.1393 -0.403 0.9045 -0.4468 0.8407 0.3058</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 0.002 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.005 0.267 0.738</vector3>
                     <vector3 dictRef="g:coupling.g">-0.359 0.095 0.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.335 0.089 0.246</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">0.9149 0.3063 0.263 -0.4037 0.6872 0.604 0.0043 -0.6588 0.7523</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 0.0045 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.89 0.608 1.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.674 0.217 0.457</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.63 0.203 0.428</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">0.843 0.2078 0.4961 -0.3852 0.877 0.2871 -0.3754 -0.4331 0.8194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -9.0E-4 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.08 -0.472 3.552</vector3>
                     <vector3 dictRef="g:coupling.g">-1.099 -0.169 1.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.027 -0.158 1.185</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9239 0.2086 0.3207 -0.381 0.5765 0.7228 0.0341 0.79 -0.6122</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 0.0029 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.438 0.395 1.043</vector3>
                     <vector3 dictRef="g:coupling.g">-0.513 0.141 0.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.48 0.132 0.348</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0989 -0.493 0.8644 -0.3811 0.8212 0.4247 0.9192 0.2874 0.2691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 -0.0122 0.0288</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.23 -1.641 3.871</vector3>
                     <vector3 dictRef="g:coupling.g">-0.796 -0.586 1.381</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.744 -0.547 1.291</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9526 0.1328 0.2736 -0.1186 -0.6662 0.7363 -0.28 0.7339 0.6189</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.816 -0.74 1.556</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.264 0.555</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.247 0.519</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">0.9201 0.1839 0.3459 -0.3157 -0.1744 0.9327 -0.2319 0.9673 0.1024</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -3.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.179 0.874</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.064 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.06 0.291</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3852 0.6573 0.6478 0.0873 -0.6728 0.7346 0.9187 0.3395 0.2017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0159 -0.0116 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.138 -1.553 3.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.763 -0.554 1.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.713 -0.518 1.231</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">0.7638 0.4487 0.464 0.6381 -0.6332 -0.4381 -0.0972 -0.6307 0.7699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.866 -0.543 1.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.309 -0.194 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.289 -0.181 0.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8788 0.271 0.3928 -0.4747 0.412 0.7777 -0.0489 0.8699 -0.4908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -4.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.701 -0.189 0.89</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.067 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.063 0.297</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">-0.0149 -0.5864 0.8098 0.9329 0.2833 0.2223 -0.3598 0.7588 0.5429</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -8.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.444 -0.439 1.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.515 -0.157 0.672</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.482 -0.146 0.628</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">-0.4082 0.7067 0.5778 0.9105 0.2694 0.3138 -0.0661 -0.6542 0.7534</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -8.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.369 -0.44 1.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.157 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.147 0.603</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6005 0.7203 0.3473 -0.5415 0.0467 0.8394 -0.5884 0.6921 -0.418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0276 -0.0048 0.0324</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.707 -0.639 4.345</vector3>
                     <vector3 dictRef="g:coupling.g">-1.323 -0.228 1.551</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.236 -0.213 1.449</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4515 0.8183 0.3557 0.4898 -0.5605 0.6677 0.7458 -0.1272 -0.6539</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0317 -0.0104 0.0421</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.256 -1.398 5.655</vector3>
                     <vector3 dictRef="g:coupling.g">-1.519 -0.499 2.018</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.42 -0.466 1.886</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4448 0.4236 0.7891 -0.4418 0.6627 -0.6047 0.7791 0.6176 0.1076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0218 -0.0123 0.0341</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.92 -1.65 4.57</vector3>
                     <vector3 dictRef="g:coupling.g">-1.042 -0.589 1.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.974 -0.551 1.524</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2085 -0.3108 0.9273 0.845 -0.5347 0.0108 0.4925 0.7858 0.3741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0133 -0.0063 0.0196</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.781 -0.847 2.628</vector3>
                     <vector3 dictRef="g:coupling.g">-0.635 -0.302 0.938</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.594 -0.283 0.876</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.647 -0.539 0.5393 -0.5353 0.1827 0.8247 0.5431 0.8222 0.1703</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0181 -0.0089 0.027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.428 -1.191 3.619</vector3>
                     <vector3 dictRef="g:coupling.g">-0.866 -0.425 1.291</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.81 -0.397 1.207</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">-0.0032 -0.5141 0.8577 -0.4892 0.7489 0.447 0.8722 0.4182 0.2539</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0104 0.0254</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.015 -1.392 3.407</vector3>
                     <vector3 dictRef="g:coupling.g">-0.719 -0.497 1.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.672 -0.464 1.136</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">0.5908 0.7819 0.1989 -0.5024 0.1636 0.849 0.6313 -0.6015 0.4895</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0138 0.004 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.85 0.533 1.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.66 0.19 0.47</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.617 0.178 0.439</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">0.7266 0.6564 -0.2028 -0.449 0.6771 0.5831 0.52 -0.3326 0.7867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0018 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.986 -0.976 3.962</vector3>
                     <vector3 dictRef="g:coupling.g">-1.066 -0.348 1.414</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.996 -0.326 1.322</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">0.6203 0.7268 0.2948 -0.4239 -0.0056 0.9057 -0.6599 0.6868 -0.3046</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 0.002 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.014 0.271 0.742</vector3>
                     <vector3 dictRef="g:coupling.g">-0.362 0.097 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.338 0.09 0.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5785 0.7724 0.2621 0.5288 -0.5998 0.6005 -0.621 0.2088 0.7554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 0.0045 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.893 0.61 1.283</vector3>
                     <vector3 dictRef="g:coupling.g">-0.675 0.218 0.458</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.631 0.203 0.428</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4593 0.7358 0.4976 0.7158 -0.6383 0.2833 -0.526 -0.2261 0.8199</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -9.0E-4 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.095 -0.481 3.577</vector3>
                     <vector3 dictRef="g:coupling.g">-1.104 -0.172 1.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.032 -0.161 1.193</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">0.4897 0.8115 0.3188 0.4303 -0.543 0.7211 0.7583 -0.2159 -0.6151</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 0.003 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.445 0.398 1.047</vector3>
                     <vector3 dictRef="g:coupling.g">-0.516 0.142 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.482 0.133 0.349</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.497 0.0612 0.8656 0.6609 -0.6197 0.4233 0.5623 0.7824 0.2676</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 -0.0123 0.029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.241 -1.651 3.892</vector3>
                     <vector3 dictRef="g:coupling.g">-0.8 -0.589 1.389</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.748 -0.551 1.298</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4413 0.861 0.2528 -0.6564 0.1177 0.7452 0.6119 -0.4948 0.6171</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.817 -0.743 1.56</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.265 0.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.248 0.52</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">0.4625 0.8171 0.3442 -0.2629 -0.2444 0.9334 0.8467 -0.5222 0.1018</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -3.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.695 -0.179 0.874</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.064 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.06 0.292</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5062 -0.5723 0.6452 -0.6077 0.2942 0.7377 0.612 0.7654 0.1989</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0159 -0.0116 0.0275</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.139 -1.552 3.691</vector3>
                     <vector3 dictRef="g:coupling.g">-0.763 -0.554 1.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.713 -0.518 1.231</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">0.6662 0.5843 0.4634 -0.4032 0.8049 -0.4353 -0.6273 0.1032 0.7719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.867 -0.543 1.411</vector3>
                     <vector3 dictRef="g:coupling.g">-0.31 -0.194 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.289 -0.181 0.471</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.533 0.7502 0.3913 0.2466 -0.5801 0.7763 0.8094 -0.3173 -0.4942</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -4.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.702 -0.191 0.892</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.068 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.064 0.298</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">-0.5593 0.1706 0.8112 0.5619 0.7975 0.2197 0.6095 -0.5787 0.5419</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -8.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.451 -0.439 1.889</vector3>
                     <vector3 dictRef="g:coupling.g">-0.518 -0.157 0.674</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.484 -0.146 0.63</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">-0.5449 0.61 -0.5754 0.5424 0.7797 0.3129 -0.6394 0.1416 0.7557</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -8.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.37 -0.44 1.81</vector3>
                     <vector3 dictRef="g:coupling.g">-0.489 -0.157 0.646</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.457 -0.147 0.604</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">0.9186 0.1716 0.356 -0.3788 0.6387 0.6698 0.1124 0.7501 -0.6517</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0317 -0.0103 0.042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.258 -1.382 5.64</vector3>
                     <vector3 dictRef="g:coupling.g">-1.519 -0.493 2.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.42 -0.461 1.881</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8709 0.3446 0.3504 -0.1269 -0.5312 0.8377 -0.4748 0.774 0.4189</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0276 -0.0048 0.0324</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.701 -0.645 4.346</vector3>
                     <vector3 dictRef="g:coupling.g">-1.321 -0.23 1.551</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.235 -0.215 1.45</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3093 0.7801 0.5439 0.0061 -0.5703 0.8214 0.951 0.2574 0.1716</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0182 -0.009 0.0271</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.438 -1.201 3.639</vector3>
                     <vector3 dictRef="g:coupling.g">-0.87 -0.429 1.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.813 -0.401 1.214</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4901 0.1566 0.8575 -0.5543 0.7032 -0.4452 0.6727 0.6935 0.2578</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0104 0.0254</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.018 -1.391 3.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.72 -0.496 1.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.673 -0.464 1.137</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2595 -0.5556 0.79 -0.4924 0.6276 0.6031 0.8308 0.5455 0.1107</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0217 -0.0122 0.0339</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.909 -1.639 4.548</vector3>
                     <vector3 dictRef="g:coupling.g">-1.038 -0.585 1.623</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.97 -0.547 1.517</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">-0.3616 -0.1028 0.9267 -0.2398 0.9707 0.0141 0.901 0.2171 0.3756</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0063 0.0195</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.777 -0.844 2.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.634 -0.301 0.935</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.593 -0.282 0.874</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">0.9149 0.3063 0.2629 -0.4036 0.687 0.6042 0.0045 -0.6589 0.7522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0142 0.0046 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.9 0.613 1.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.678 0.219 0.459</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.634 0.204 0.429</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">0.8431 0.2074 0.4961 -0.3848 0.8771 0.2873 -0.3756 -0.4331 0.8193</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -9.0E-4 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.081 -0.467 3.549</vector3>
                     <vector3 dictRef="g:coupling.g">-1.099 -0.167 1.266</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.028 -0.156 1.184</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">0.9239 0.2088 0.3205 -0.381 0.577 0.7224 0.0341 0.7896 -0.6127</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0108 0.003 0.0078</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.445 0.399 1.046</vector3>
                     <vector3 dictRef="g:coupling.g">-0.515 0.142 0.373</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.482 0.133 0.349</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9277 0.3147 0.201 -0.0037 -0.5304 0.8478 -0.3734 0.7872 0.4908</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0137 0.0039 0.0098</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.838 0.528 1.31</vector3>
                     <vector3 dictRef="g:coupling.g">-0.656 0.188 0.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.613 0.176 0.437</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8538 0.4827 -0.195 -0.4959 0.6401 -0.5869 -0.1585 0.5978 0.7858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0018 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.984 -0.979 3.963</vector3>
                     <vector3 dictRef="g:coupling.g">-1.065 -0.349 1.414</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.995 -0.327 1.322</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">0.8835 0.3618 0.2974 -0.1391 -0.4035 0.9043 -0.4472 0.8404 0.3062</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 0.002 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.004 0.266 0.738</vector3>
                     <vector3 dictRef="g:coupling.g">-0.358 0.095 0.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.335 0.089 0.246</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3852 0.6575 0.6475 0.0871 -0.6726 0.7349 0.9187 0.3395 0.2018</matrix>
                     <vector3 dictRef="g:coupling.au">-0.016 -0.0116 0.0277</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.149 -1.563 3.712</vector3>
                     <vector3 dictRef="g:coupling.g">-0.767 -0.558 1.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.717 -0.521 1.238</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7639 0.4486 0.464 0.6381 -0.6329 -0.4386 -0.0969 -0.6311 0.7696</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.867 -0.544 1.411</vector3>
                     <vector3 dictRef="g:coupling.g">-0.31 -0.194 0.504</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.289 -0.181 0.471</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">0.8789 0.271 0.3925 -0.4745 0.4131 0.7773 -0.0485 0.8695 -0.4916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -4.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.702 -0.188 0.891</vector3>
                     <vector3 dictRef="g:coupling.g">-0.251 -0.067 0.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.063 0.297</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">-0.0987 -0.4932 0.8643 -0.3812 0.8211 0.4249 0.9192 0.2875 0.2691</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 -0.0123 0.0289</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.237 -1.648 3.884</vector3>
                     <vector3 dictRef="g:coupling.g">-0.798 -0.588 1.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.746 -0.55 1.296</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">0.9525 0.132 0.2744 -0.1197 -0.6663 0.736 -0.28 0.7339 0.6189</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0014 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.817 -0.741 1.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.264 0.556</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.247 0.52</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">0.9202 0.1839 0.3456 -0.3157 -0.1737 0.9328 -0.2316 0.9675 0.1017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -3.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.695 -0.179 0.874</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.064 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.06 0.292</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">-0.4082 0.7069 0.5777 0.9105 0.2695 0.3137 -0.0661 -0.654 0.7536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -8.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.375 -0.44 1.815</vector3>
                     <vector3 dictRef="g:coupling.g">-0.491 -0.157 0.648</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.459 -0.147 0.605</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0147 -0.5866 0.8097 0.9329 0.2834 0.2223 -0.3598 0.7586 0.5431</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -8.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.448 -0.439 1.887</vector3>
                     <vector3 dictRef="g:coupling.g">-0.517 -0.157 0.673</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.483 -0.147 0.63</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">-0.4282 0.1736 0.8869 -0.0567 0.9743 -0.2181 0.9019 0.1436 0.4073</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1045 -0.0981 0.2026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.032 -3.782 7.814</vector3>
                     <vector3 dictRef="g:coupling.g">-1.439 -1.35 2.788</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.345 -1.262 2.607</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</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">0.0312 -0.4603 0.8872 0.9085 -0.357 -0.2172 0.4167 0.8128 0.4071</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1046 -0.0981 0.2027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.033 -3.783 7.816</vector3>
                     <vector3 dictRef="g:coupling.g">-1.439 -1.35 2.789</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.345 -1.262 2.607</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</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">0.0311 -0.4605 0.8871 0.9086 -0.3569 -0.2171 0.4166 0.8128 0.4073</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1041 -0.0977 0.2018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.016 -3.766 7.782</vector3>
                     <vector3 dictRef="g:coupling.g">-1.433 -1.344 2.777</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.34 -1.256 2.596</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</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">-0.4284 0.1735 0.8868 -0.0565 0.9743 -0.2179 0.9018 0.1435 0.4076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1041 -0.0977 0.2018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.017 -3.767 7.783</vector3>
                     <vector3 dictRef="g:coupling.g">-1.433 -1.344 2.777</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.34 -1.256 2.596</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</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">0.8066 0.587 -0.0699 -0.5884 0.8086 6.0E-4 0.0569 0.0407 0.9976</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 0.002 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.828 0.266 1.562</vector3>
                     <vector3 dictRef="g:coupling.g">-0.652 0.095 0.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.61 0.089 0.521</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">0.807 0.5864 -0.0701 -0.5879 0.809 6.0E-4 0.057 0.0407 0.9975</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0136 0.002 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.828 0.266 1.562</vector3>
                     <vector3 dictRef="g:coupling.g">-0.652 0.095 0.557</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.61 0.089 0.521</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">92</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0749 0.0533 0.9958 -0.5879 0.8089 9.0E-4 0.8055 0.5855 -0.092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0814 0.0263 0.0551</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.139 1.014 2.125</vector3>
                     <vector3 dictRef="g:coupling.g">-1.12 0.362 0.758</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.047 0.338 0.709</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.15229148e-03 6.75870487e-03 -1.71158634e-04</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">6 6 6 6 6 6 6 6 6 6 6 6 6 1 6 6 1 6 6 1 1 6 1 1 1 1 6 6 6 6 6 6 6 1 6 6 1 6 6 1 1 6 1 1 1 1 6 6 6 6 6 6 6 1 6 6 1 6 6 1 1 6 1 1 1 1 6 6 6 6 6 6 6 1 6 6 1 6 6 1 1 6 1 1 1 1 7 7 7 7 6 6 7 7</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001842219 0.001214690 0.000838747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058503777 -0.041460353 0.012359169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057463117 0.042845388 -0.012267840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001812579 -0.001261478 -0.000834143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058464126 0.041473144 -0.012363867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057466869 -0.042802273 0.012268285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002552345 0.001308461 0.002153747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000292893 -0.000179786 -0.002879018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569370 -0.000099699 -0.000235611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001425703 0.000112481 -0.002383045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982177 0.000516217 0.000298237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001329249 -0.002449648 0.002152548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000260186 -0.000239747 -0.000396107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000068363 -0.000058958 0.000395075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242447 -0.000699871 0.002071758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000655863 -0.000949544 0.000295454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070130 0.000511204 -0.000035535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000305083 0.001144271 -0.002699423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000644879 0.000911316 -0.000624396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022214 -0.000050166 0.000021637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081888 -0.000095954 -0.000076040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001042976 0.000404355 0.001658729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014750 -0.000033433 -0.000050870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039116 0.000026942 0.000063978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001813 0.000005011 0.000028102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001476 0.000069662 0.000001602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098325 -0.000329221 0.002879996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002022356 -0.002005420 -0.002176783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193671 0.001126344 -0.000312640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001910349 -0.002027545 -0.002150177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282476 0.000565607 0.000239319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000550560 -0.001364897 0.002393043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000701878 -0.000917984 -0.000290272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555367 0.000072009 0.000019308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000994647 0.000641685 0.002700932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152020 -0.000331790 0.000403400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048011 -0.000033677 -0.000442052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000750692 0.000024351 -0.002090472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049497 0.001124062 -0.001649842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031059 -0.000026796 0.000052650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034497 -0.000028608 -0.000060698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672888 0.000910920 0.000637722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000039842 -0.000036096 -0.000021257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117604 0.000049155 0.000079040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000065744 0.000019807 0.000001386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004672 0.000004086 -0.000025264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293434 0.000190022 0.002875541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002563023 -0.001319394 -0.002155133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983634 -0.000523097 -0.000295679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332029 0.002458811 -0.002166477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574622 0.000099161 0.000239643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001429542 -0.000109909 0.002397538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000660357 0.000956085 -0.000296569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072321 -0.000511795 0.000034266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000305416 -0.001152900 0.002713848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262321 0.000242292 0.000398064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068785 0.000061959 -0.000394078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246475 0.000703666 -0.002082760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001050157 -0.000407251 -0.001668346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014353 0.000033517 0.000052195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037985 -0.000026843 -0.000063473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649737 -0.000918100 0.000625371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000021848 0.000049935 -0.000022285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000082282 0.000095504 0.000075541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001186 -0.000070260 -0.000001501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002022 -0.000004923 -0.000028276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002031114 0.002008844 0.002170080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099966 0.000339985 -0.002877342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279298 -0.000568388 -0.000237518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556923 0.001370988 -0.002404342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194759 -0.001128923 0.000308749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001921062 0.002028755 0.002163949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150680 0.000333933 -0.000406070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046911 0.000034382 0.000441950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000757390 -0.000026298 0.002100164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000705794 0.000925131 0.000291410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554759 -0.000078870 -0.000018459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000999607 -0.000646564 -0.002717548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673605 -0.000916144 -0.000640798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040760 0.000035508 0.000022426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000116725 -0.000049636 -0.000078101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000051395 -0.001131275 0.001660091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030711 0.000025611 -0.000053828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036313 0.000028692 0.000060036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005707 -0.000004095 0.000026494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065163 -0.000020232 -0.000001831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003957659 -0.005582062 -0.001303680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006552581 0.002047034 0.001293112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006536482 -0.002038297 -0.001292123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003945409 0.005570821 0.001311646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002327289 -0.001716834 0.000703875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002331628 0.001713699 -0.000706387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001457100 -0.001062542 0.000251206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001455459 0.001062070 -0.000253097</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058503777</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008761635</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">2.0686</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0703</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0702</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0704</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0703</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0688</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0663</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0168</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0496</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0490</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0485</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0429</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0482</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0504</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0507</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0534</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0541</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0507</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0520</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0534</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0554</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0543</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0544</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0549</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0564</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0554</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0546</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0558</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0556</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0553</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0556</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0554</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0551</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0548</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0546</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0545</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0545</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0545</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0545</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0545</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">-2479.21069978082</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070045622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000675393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070050743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070051054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070051137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070051141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070051150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070051169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070051173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070051182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.21070051190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</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">-2479.21070051</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0545</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.452049650476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.340600539630e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.642387428076e+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=  7527202816 LenX=  7524798672 LenY=  7523609482</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">2.0545</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">C C C C C C C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H N N N N C C N N</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">13 13 13 13 13 13 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 14 14 14 14 13 13 14 14</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.06625 -0.01645 0.00358 0.04930 -0.00028 -0.00903 -0.00113 -0.00064 0.00294 0.00246 0.00262 -0.00096 -0.00165 -0.00017 -0.00192 0.00099 0.00022 0.00142 0.00221 0.00009 0.00011 -0.00071 -0.00006 -0.00013 -0.00018 0.00003 -0.02530 -0.02700 0.02569 -0.00338 0.03662 0.02509 -0.01348 -0.00215 0.00164 -0.03324 -0.00330 -0.02569 0.01468 0.00043 -0.00057 0.05182 0.00144 0.00097 -0.00150 -0.00432 0.00114 0.00152 0.00126 0.00035 0.00038 -0.00018 -0.00013 -0.00001 -0.00015 0.00038 0.00004 0.00004 0.00040 0.00001 0.00002 -0.00011 -0.00001 0.00000 -0.00002 0.00001 0.00364 0.00187 0.00038 -0.00013 0.00136 0.00037 0.00039 0.00004 0.00007 -0.00027 -0.00003 -0.00030 -0.00004 -0.00001 0.00002 0.00059 0.00002 0.00002 0.00000 -0.00003 -0.00528 -0.00243 0.00256 0.11242 -0.03748 -0.04237 0.04786 0.04292</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">37.23912 -9.24761 2.01305 27.71141 -0.15683 -5.07504 -0.63351 -0.35994 1.65314 1.38463 1.47136 -0.54070 -0.92761 -0.38736 -1.07654 0.55641 0.50144 0.79918 1.24310 0.21174 0.25186 -0.40011 -0.13322 -0.28213 -0.39839 0.05724 -14.22251 -15.17510 14.43839 -1.90248 20.58653 14.10237 -7.57763 -4.81614 0.92331 -18.68650 -7.36641 -14.44216 8.25089 0.96207 -1.27303 29.12842 3.22874 2.17243 -3.36149 -9.65077 0.64174 0.85557 0.71094 0.19397 0.21098 -0.10344 -0.07166 -0.02839 -0.08458 0.21607 0.09207 0.02403 0.22386 0.03352 0.03616 -0.06048 -0.01852 0.01082 -0.04337 0.01683 2.04334 1.05058 0.21543 -0.07258 0.76270 0.20585 0.21722 0.09128 0.03684 -0.14983 -0.06216 -0.16806 -0.01978 -0.01289 0.03568 0.33091 0.05471 0.05012 0.00492 -0.07687 -0.85245 -0.39251 0.41314 18.16164 -21.06604 -23.81743 7.73182 6.93401</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">13.28784 -3.29978 0.71831 9.88812 -0.05596 -1.81090 -0.22605 -0.12843 0.58988 0.49407 0.52502 -0.19294 -0.33099 -0.13822 -0.38414 0.19854 0.17893 0.28517 0.44357 0.07555 0.08987 -0.14277 -0.04753 -0.10067 -0.14216 0.02043 -5.07494 -5.41485 5.15197 -0.67885 7.34579 5.03208 -2.70389 -1.71852 0.32946 -6.66781 -2.62852 -5.15332 2.94412 0.34329 -0.45425 10.39374 1.15209 0.77518 -1.19946 -3.44363 0.22899 0.30529 0.25368 0.06921 0.07528 -0.03691 -0.02557 -0.01013 -0.03018 0.07710 0.03285 0.00857 0.07988 0.01196 0.01290 -0.02158 -0.00661 0.00386 -0.01548 0.00601 0.72912 0.37487 0.07687 -0.02590 0.27215 0.07345 0.07751 0.03257 0.01315 -0.05346 -0.02218 -0.05997 -0.00706 -0.00460 0.01273 0.11808 0.01952 0.01788 0.00176 -0.02743 -0.30417 -0.14006 0.14742 6.48053 -7.51689 -8.49865 2.75890 2.47423</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">12.42163 -3.08467 0.67148 9.24353 -0.05231 -1.69285 -0.21132 -0.12006 0.55143 0.46186 0.49079 -0.18036 -0.30942 -0.12921 -0.35909 0.18560 0.16726 0.26658 0.41465 0.07063 0.08401 -0.13346 -0.04444 -0.09411 -0.13289 0.01909 -4.74412 -5.06187 4.81613 -0.63460 6.86693 4.70404 -2.52762 -1.60649 0.30798 -6.23315 -2.45717 -4.81738 2.75220 0.32091 -0.42464 9.71619 1.07699 0.72464 -1.12127 -3.21915 0.21406 0.28539 0.23714 0.06470 0.07038 -0.03450 -0.02390 -0.00947 -0.02821 0.07207 0.03071 0.00802 0.07467 0.01118 0.01206 -0.02017 -0.00618 0.00361 -0.01447 0.00561 0.68159 0.35044 0.07186 -0.02421 0.25441 0.06866 0.07246 0.03045 0.01229 -0.04998 -0.02074 -0.05606 -0.00660 -0.00430 0.01190 0.11038 0.01825 0.01672 0.00164 -0.02564 -0.28435 -0.13093 0.13781 6.05807 -7.02687 -7.94464 2.57906 2.31294</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">-0.184518 -0.039985 -0.020884 -0.172323 -0.048672 -0.027817 0.000192 0.004301 0.001595 0.006850 0.009575 0.002211 -0.000590 -0.001581 0.000562 0.002656 0.000433 0.002589 0.001516 -0.000167 0.000844 0.000989 0.000705 0.001709 0.000332 0.001186 -0.065299 -0.009244 0.127041 0.012844 0.200202 0.132552 -0.027754 -0.003856 0.035813 -0.094715 -0.003614 -0.061370 0.089199 -0.002080 -0.002512 0.263246 -0.003830 -0.003296 -0.000597 -0.004414 0.001877 0.003055 0.002087 0.000356 0.001307 0.001265 0.000086 -0.000337 0.000546 0.000061 -0.001693 0.000549 -0.000063 -0.000049 0.000376 0.000251 -0.000163 0.000447 0.000158 0.000226 -0.002201 -0.002208 -0.001830 -0.001487 -0.000522 0.001440 -0.000993 -0.002318 -0.000564 -0.001277 -0.001987 -0.001359 -0.000471 -0.000754 -0.000380 0.001848 -0.000494 -0.000320 -0.000401 -0.000227 0.002837 0.001503 -0.006422 0.738665 0.028479 0.032150 -0.187624 -0.173525</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">-0.189130 -0.037447 -0.009675 -0.174995 -0.051454 -0.020242 -0.001209 -0.001833 0.005602 0.000252 -0.004696 -0.001742 -0.003124 -0.000287 -0.003170 0.001032 -0.000395 0.002656 0.004116 -0.000607 -0.000677 -0.000947 -0.001164 -0.000525 -0.000731 -0.000712 0.025210 -0.003713 -0.052350 -0.005038 -0.097111 -0.057801 0.014011 0.006606 -0.018164 0.048721 0.011256 0.026729 -0.042883 0.000584 0.003658 -0.125094 0.005471 -0.000891 -0.000846 -0.000542 0.000124 -0.000505 -0.000596 0.001418 -0.000903 -0.000142 -0.000111 -0.000782 -0.000244 -0.000241 -0.000480 0.000122 0.001157 -0.000075 0.000085 -0.000129 -0.000406 0.000032 0.000084 -0.000114 0.004081 0.004678 0.001652 0.002644 0.002765 0.000403 0.000356 -0.000898 0.000943 0.001302 0.001372 0.001496 0.000538 -0.000016 0.000735 -0.000272 0.000588 0.000760 0.000361 0.000582 0.000713 0.003618 0.029333 -0.387120 0.006892 0.005020 -0.181294 -0.160928</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.373647 0.077432 0.030559 0.347317 0.100126 0.048059 0.001017 -0.002468 -0.007197 -0.007102 -0.004878 -0.000469 0.003714 0.001868 0.002608 -0.003688 -0.000038 -0.005245 -0.005632 0.000775 -0.000167 -0.000042 0.000458 -0.001184 0.000399 -0.000474 0.040089 0.012957 -0.074691 -0.007806 -0.103090 -0.074752 0.013743 -0.002750 -0.017649 0.045995 -0.007642 0.034641 -0.046316 0.001496 -0.001146 -0.138152 -0.001640 0.004188 0.001443 0.004957 -0.002001 -0.002551 -0.001491 -0.001774 -0.000404 -0.001123 0.000025 0.001118 -0.000302 0.000180 0.002173 -0.000671 -0.001094 0.000124 -0.000461 -0.000122 0.000570 -0.000478 -0.000242 -0.000111 -0.001880 -0.002469 0.000178 -0.001158 -0.002242 -0.001842 0.000637 0.003215 -0.000379 -0.000025 0.000615 -0.000137 -0.000067 0.000770 -0.000356 -0.001576 -0.000094 -0.000440 0.000041 -0.000355 -0.003550 -0.005121 -0.022910 -0.351545 -0.035371 -0.037170 0.368918 0.334453</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">-0.001243 -0.000284 0.009679 0.008676 0.003564 0.002600 -0.002112 -0.000804 0.011044 0.008856 0.004211 -0.002882 -0.005097 -0.000388 -0.005113 0.005580 0.001369 0.005926 0.009096 -0.000005 -0.000171 -0.001976 0.000668 -0.000766 0.000155 -0.000524 -0.028439 -0.011447 0.073271 0.007419 0.078183 0.075278 -0.014619 -0.003578 0.016227 -0.041591 -0.006304 -0.024336 0.039574 -0.001264 -0.001342 0.118257 -0.002307 -0.001291 -0.002049 0.004097 -0.003907 -0.001342 -0.000625 -0.000799 -0.001697 -0.001901 -0.001427 -0.001461 -0.001420 -0.000926 -0.001756 -0.000803 0.000163 -0.000574 -0.000663 -0.001055 -0.000535 -0.000670 -0.000519 -0.000484 0.001841 -0.003801 0.000118 -0.000459 0.000933 -0.000499 -0.000237 -0.000298 -0.000336 -0.001312 -0.001121 -0.001138 -0.000326 0.000021 -0.000284 0.000284 -0.000467 -0.000388 -0.000107 -0.000406 -0.001168 -0.003464 0.026273 0.179364 0.035861 0.035319 -0.018141 -0.017649</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.054326 0.017905 -0.005818 0.046354 0.018194 0.008653 -0.003984 0.001075 -0.000207 0.003115 -0.000070 -0.000473 -0.003620 -0.003036 -0.002813 0.004464 0.003559 0.001983 0.000765 -0.001437 -0.000884 0.000255 0.001984 -0.000303 -0.001634 0.000665 -0.022993 0.002107 0.025505 0.002754 0.068641 0.054417 -0.008371 0.001398 0.011155 -0.030444 0.000141 -0.021933 0.030286 -0.001652 0.000326 0.089127 0.000260 -0.002173 -0.003099 0.004368 0.001186 -0.003428 0.001957 0.000471 -0.002606 -0.000545 0.000768 0.002656 0.000194 -0.001522 -0.003562 -0.000555 0.000752 0.000747 0.000138 -0.000866 -0.001112 -0.000305 0.000451 -0.000560 -0.001743 -0.001800 0.000503 0.000134 -0.000718 0.001705 0.000371 0.000793 0.000163 -0.000807 -0.001169 -0.000572 0.000131 0.000072 0.000100 0.000754 -0.000419 -0.000069 0.000097 -0.000179 0.003773 -0.000504 0.004383 0.274636 -0.012456 -0.013529 0.064107 0.041202</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">0.065324 0.010067 -0.013490 0.037972 0.020343 0.005003 0.001830 -0.000963 0.003605 0.003378 -0.003072 -0.000766 -0.001321 0.000895 -0.001627 0.002019 0.000281 0.002136 0.003217 0.000084 0.000087 -0.000560 -0.000610 0.000311 0.000558 -0.000347 0.003842 -0.010500 0.012018 0.007059 0.018421 0.021066 0.000480 -0.003934 0.004394 -0.013080 0.006362 -0.007041 0.010991 0.002259 -0.002484 0.018538 -0.002486 0.000607 0.008312 -0.021545 -0.001856 0.000357 -0.001536 0.000708 0.001716 0.000135 -0.001071 -0.002160 -0.000508 0.001129 0.003005 0.000409 0.000005 -0.000760 -0.000151 0.000419 0.000743 0.000195 -0.000377 0.000350 -0.005574 0.001273 -0.003061 -0.000600 0.002037 0.000151 -0.001741 -0.003871 -0.000855 0.000826 0.002988 0.000078 -0.000985 -0.001100 -0.000460 0.000730 0.000878 0.000064 -0.000659 0.000505 -0.000463 0.000541 0.012248 0.042577 -0.009062 -0.010907 0.048377 0.034146</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">0.532 0.8342 -0.1451 0.8415 -0.5399 -0.0187 0.0939 0.1121 0.9892</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2013 -0.1849 0.3862</vector3>
                     <vector3 dictRef="g:coupling.mhz">-27.01 -24.816 51.826</vector3>
                     <vector3 dictRef="g:coupling.g">-9.638 -8.855 18.493</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.01 -8.278 17.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.929 0.3311 -0.1654 -0.3402 0.9399 -0.0293 0.1458 0.0835 0.9858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0433 -0.0377 0.0809</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.807 -5.053 10.86</vector3>
                     <vector3 dictRef="g:coupling.g">-2.072 -1.803 3.875</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.937 -1.686 3.623</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">0.854 -0.5191 -0.0356 0.4986 0.7967 0.3415 -0.1489 -0.3094 0.9392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0265 -0.0094 0.0359</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.559 -1.262 4.821</vector3>
                     <vector3 dictRef="g:coupling.g">-1.27 -0.45 1.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.187 -0.421 1.608</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">-0.6618 0.7496 0.0042 0.7444 0.6578 -0.1146 0.0886 0.0727 0.9934</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1824 -0.1718 0.3542</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.482 -23.053 47.535</vector3>
                     <vector3 dictRef="g:coupling.g">-8.736 -8.226 16.962</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.166 -7.69 15.856</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3013 0.9493 -0.0894 0.946 0.2859 -0.1528 0.1195 0.1307 0.9842</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0545 -0.0505 0.105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.314 -6.781 14.095</vector3>
                     <vector3 dictRef="g:coupling.g">-2.61 -2.42 5.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.44 -2.262 4.702</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9693 -0.2274 -0.0938 0.2182 0.9709 -0.0989 0.1135 0.0754 0.9907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0293 -0.0202 0.0494</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.927 -2.706 6.633</vector3>
                     <vector3 dictRef="g:coupling.g">-1.401 -0.966 2.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.31 -0.903 2.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7736 0.2488 0.5829 0.0478 0.8942 -0.445 -0.6319 0.3721 0.6799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0022 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.468 -0.3 0.768</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.107 0.274</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.1 0.256</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">-0.0596 0.5545 0.8301 0.215 0.8192 -0.5317 0.9748 -0.1468 0.1681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0014 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.428 -0.19 0.618</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.068 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.063 0.206</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5023 -0.5153 0.6944 -0.596 0.3755 0.7098 0.6265 0.7704 0.1185</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0051 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.345 -0.687 2.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.48 -0.245 0.725</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.449 -0.229 0.678</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0482 -0.4044 0.9133 -0.6018 0.718 0.3497 0.7972 0.5665 0.2088</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -0.0055 0.014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.132 -0.742 1.873</vector3>
                     <vector3 dictRef="g:coupling.g">-0.404 -0.265 0.668</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.377 -0.247 0.625</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1714 0.7408 0.6495 0.2201 -0.6138 0.7582 0.9603 0.2729 -0.0579</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -0.0024 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.122 -0.324 1.446</vector3>
                     <vector3 dictRef="g:coupling.g">-0.4 -0.115 0.516</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.374 -0.108 0.482</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">0.4492 0.8477 0.2821 -0.1182 -0.2566 0.9593 0.8856 -0.4643 -0.015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -2.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.473 -0.028 0.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.01 0.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.009 0.167</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.63 0.7261 0.2754 -0.5082 0.6537 -0.5607 -0.5872 0.2133 0.7809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 0.002 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.08 0.265 0.815</vector3>
                     <vector3 dictRef="g:coupling.g">-0.385 0.094 0.291</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.36 0.088 0.272</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8608 -0.0392 0.5074 0.1485 0.973 -0.1767 -0.4867 0.2275 0.8434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -5.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.789 -0.271 2.06</vector3>
                     <vector3 dictRef="g:coupling.g">-0.638 -0.097 0.735</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.597 -0.09 0.687</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">0.5767 0.7671 0.2809 0.3614 -0.548 0.7544 0.7327 -0.3335 -0.5933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 0.0024 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.021 0.328 0.693</vector3>
                     <vector3 dictRef="g:coupling.g">-0.364 0.117 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.341 0.109 0.231</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">-0.5356 0.1849 0.824 -0.4185 0.7893 -0.4492 0.7334 0.5855 0.3454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0031 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.824 -0.413 1.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.294 -0.147 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.275 -0.138 0.412</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6914 -0.2393 -0.6817 -0.0245 0.9353 -0.3531 0.722 0.2608 0.6408</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -5.0E-4 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.894 -0.286 2.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.676 -0.102 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.632 -0.096 0.727</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1124 -0.1679 0.9794 0.7151 -0.698 -0.0376 0.6899 0.6961 0.1985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0033 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.784 -0.443 1.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 -0.158 0.438</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.148 0.409</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">0.4925 -0.5582 0.6677 -0.5933 0.346 0.7268 0.6367 0.7541 0.1608</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0047 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.041 -0.634 1.675</vector3>
                     <vector3 dictRef="g:coupling.g">-0.371 -0.226 0.598</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.347 -0.211 0.559</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8065 -0.0749 0.5864 0.0778 0.9968 0.0204 -0.5861 0.0291 0.8097</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.646 -0.323 0.97</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.115 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.108 0.323</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">0.3095 0.8755 0.3712 0.4026 -0.4743 0.7829 0.8615 -0.0928 -0.4992</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.374 -0.36 0.734</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.128 0.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.12 0.245</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5071 0.8474 0.1575 -0.2642 -0.0211 0.9642 0.8204 -0.5306 0.2132</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -1.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.3 -0.013 0.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.005 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.004 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5222 0.6586 0.5418 0.4381 0.7522 -0.4921 0.7316 0.0196 0.6814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -4.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.171 -0.2 1.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.418 -0.072 0.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.391 -0.067 0.458</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-7.0E-4 -0.37 0.929 0.3252 0.8785 0.3501 0.9456 -0.3024 -0.1197</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -7.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.698 -0.365 1.063</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.13 0.379</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.122 0.355</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5796 -0.5206 0.627 0.443 0.847 0.2938 -0.684 0.1075 0.7215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -5.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.84 -0.243 1.084</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.087 0.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.081 0.361</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0339 0.835 0.5492 -0.4224 -0.486 0.7651 0.9058 -0.2579 0.3363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -6.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.331 0.844</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.118 0.301</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.11 0.282</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.95 0.2569 0.1777 -0.1357 0.8518 -0.5061 -0.2813 0.4566 0.844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0773 0.0275 0.0498</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.372 3.685 6.687</vector3>
                     <vector3 dictRef="g:coupling.g">-3.701 1.315 2.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.46 1.229 2.231</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">0.7321 0.6602 0.1682 0.6318 -0.5656 -0.5299 0.2547 -0.4942 0.8312</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0191 -8.0E-4 0.0198</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.561 -0.102 2.663</vector3>
                     <vector3 dictRef="g:coupling.g">-0.914 -0.037 0.95</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.854 -0.034 0.888</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">-0.1691 0.7159 -0.6774 -0.313 0.6127 0.7257 0.9346 0.3347 0.1205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.081 -0.0755 0.1566</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.873 -10.137 21.01</vector3>
                     <vector3 dictRef="g:coupling.g">-3.88 -3.617 7.497</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.627 -3.381 7.008</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1119 -0.6745 0.7298 -0.4182 0.6342 0.6503 0.9014 0.378 0.2111</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0139 -0.0027 0.0166</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.866 -0.361 2.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.666 -0.129 0.795</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.623 -0.12 0.743</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0536 -0.5263 0.8486 -0.3082 0.817 0.4873 0.9498 0.2354 0.206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1189 -0.1156 0.2345</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.949 -15.514 31.463</vector3>
                     <vector3 dictRef="g:coupling.g">-5.691 -5.536 11.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.32 -5.175 10.495</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0874 -0.4015 0.9117 -0.3851 0.8576 0.3408 0.9187 0.3213 0.2296</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0892 -0.0832 0.1725</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.976 -11.169 23.145</vector3>
                     <vector3 dictRef="g:coupling.g">-4.273 -3.985 8.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.995 -3.726 7.72</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">0.9436 0.2877 0.1637 0.0066 -0.5109 0.8596 -0.331 0.8101 0.484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0337 0.0134 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.517 1.797 2.72</vector3>
                     <vector3 dictRef="g:coupling.g">-1.612 0.641 0.971</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.507 0.599 0.907</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">0.9541 0.2286 -0.1935 0.0988 0.3698 0.9238 -0.2828 0.9005 -0.3303</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0042 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.666 -2.228 4.894</vector3>
                     <vector3 dictRef="g:coupling.g">-0.951 -0.795 1.746</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.889 -0.743 1.632</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1843 0.9155 -0.3577 -0.2727 0.3021 0.9134 0.9443 0.2659 0.194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0231 -0.0195 0.0427</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.106 -2.62 5.726</vector3>
                     <vector3 dictRef="g:coupling.g">-1.108 -0.935 2.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.036 -0.874 1.91</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">0.9442 0.2597 0.2026 -0.2924 0.378 0.8784 -0.1516 0.8886 -0.4329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1127 0.0505 0.0622</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.121 6.777 8.345</vector3>
                     <vector3 dictRef="g:coupling.g">-5.396 2.418 2.978</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.044 2.26 2.784</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">-0.3538 -0.3579 0.8641 0.8836 0.1749 0.4343 -0.3066 0.9172 0.2544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0048 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.514 -2.557 8.072</vector3>
                     <vector3 dictRef="g:coupling.g">-1.968 -0.912 2.88</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.839 -0.853 2.692</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9461 0.2467 0.2097 -0.286 0.9404 0.1841 -0.1518 -0.2342 0.9603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0726 0.0328 0.0398</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.739 4.395 5.344</vector3>
                     <vector3 dictRef="g:coupling.g">-3.475 1.568 1.907</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.249 1.466 1.783</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0767 0.768 -0.6359 -0.3255 0.5835 0.744 0.9424 0.2641 0.2052</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0559 -0.0509 0.1069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.506 -6.837 14.343</vector3>
                     <vector3 dictRef="g:coupling.g">-2.678 -2.44 5.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.504 -2.28 4.784</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9462 0.1707 0.2748 0.0384 0.7842 -0.6193 -0.3212 0.5965 0.7355</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0013 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.487 -0.673 2.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.531 -0.24 0.771</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.496 -0.225 0.721</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">0.93 0.2823 0.2355 -0.3208 0.31 0.895 -0.1796 0.9078 -0.3789</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0021 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.513 -1.133 2.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 -0.404 0.944</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 -0.378 0.883</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3265 0.6974 0.638 0.0302 -0.667 0.7445 0.9447 0.2623 0.1967</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1635 -0.1511 0.3146</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.94 -20.282 42.222</vector3>
                     <vector3 dictRef="g:coupling.g">-7.829 -7.237 15.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.318 -6.765 14.084</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">0.9555 0.2587 0.1421 -0.2063 0.2412 0.9483 -0.211 0.9354 -0.2838</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0023 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.356 -1.243 3.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.841 -0.443 1.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.786 -0.415 1.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9238 0.3166 0.2153 -0.2656 0.935 -0.2352 -0.2758 0.1601 0.9478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -7.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.265 -0.361 2.626</vector3>
                     <vector3 dictRef="g:coupling.g">-0.808 -0.129 0.937</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.756 -0.121 0.876</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">-0.0729 0.7412 -0.6673 0.9414 0.2721 0.1994 -0.3293 0.6137 0.7176</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0018 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.337 -0.985 5.321</vector3>
                     <vector3 dictRef="g:coupling.g">-1.547 -0.351 1.899</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.447 -0.328 1.775</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">-0.3281 0.7063 0.6273 0.9444 0.2598 0.2014 0.0207 -0.6586 0.7522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0216 -0.0024 0.0239</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.516 -1.257 12.772</vector3>
                     <vector3 dictRef="g:coupling.g">-4.109 -0.448 4.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.841 -0.419 4.26</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">0.3942 0.7176 0.5741 -0.5471 -0.3186 0.774 0.7384 -0.6192 0.267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0021 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.471 -0.278 0.749</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.099 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.093 0.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4373 0.0725 0.8964 0.1857 0.968 -0.1688 0.8799 -0.2403 -0.4099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -8.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.563 -0.111 0.673</vector3>
                     <vector3 dictRef="g:coupling.g">-0.201 -0.039 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.037 0.225</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2665 0.4724 0.8402 0.4651 0.8265 -0.3172 0.8442 -0.3063 0.4399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -4.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.399 -0.048 0.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.017 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.016 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2603 -0.2474 0.9333 0.865 0.3697 0.3392 -0.4289 0.8956 0.1178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 2.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.281 0.027 0.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 0.01 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 0.009 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3162 -0.5115 0.799 0.6169 0.7507 0.2364 0.7207 -0.4182 -0.5529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0018 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.34 -0.236 0.576</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.084 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.079 0.192</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">0.5528 0.6916 0.4648 -0.1654 -0.4556 0.8747 0.8167 -0.5604 -0.1375</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0011 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.146 0.357</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.052 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.049 0.119</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">0.5719 0.779 0.2572 -0.5581 0.1397 0.8179 -0.6012 0.6113 -0.5147</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -7.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.203 -0.091 0.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.033 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.031 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">-0.6447 0.3331 0.688 0.546 0.8306 0.1095 0.535 -0.4462 0.7174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.289 -1.081 2.371</vector3>
                     <vector3 dictRef="g:coupling.g">-0.46 -0.386 0.846</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.43 -0.361 0.791</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">0.5495 0.7912 0.2686 -0.3402 -0.0818 0.9368 0.7631 -0.6061 0.2242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.044 0.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.016 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.015 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.625 -0.2238 0.7479 0.5014 0.8493 -0.1649 -0.5983 0.478 0.643</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.192 -0.135 0.327</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 -0.048 0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.045 0.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8559 -0.0152 0.5169 0.2525 0.8846 -0.3921 -0.4513 0.4661 0.761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0023 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.034 -1.234 3.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.726 -0.44 1.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.679 -0.412 1.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2701 -0.1672 0.9482 0.5993 0.8 -0.0297 0.7536 -0.5763 -0.3163</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.066 0.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.024 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.022 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.468 0.0271 0.8833 0.8686 -0.1702 0.4654 0.163 0.985 0.0561</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 3.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 0.041 0.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 0.015 0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 0.014 0.053</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3697 0.5307 0.7627 0.7529 0.6521 -0.0888 0.5445 -0.5414 0.6406</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.409 -0.338 0.747</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.121 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.113 0.249</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">0.1951 0.442 0.8755 0.6087 0.6454 -0.4615 0.7691 -0.6229 0.1432</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.271 -0.23 0.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.082 0.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.077 0.167</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7058 0.6083 0.363 0.0947 -0.5888 0.8027 0.702 -0.5322 -0.4732</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -5.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.148 -0.071 0.219</vector3>
                     <vector3 dictRef="g:coupling.g">-0.053 -0.025 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.024 0.073</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">0.8078 -0.0103 0.5894 0.2371 0.9211 -0.3088 -0.5397 0.3892 0.7465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.516 -0.423 0.94</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.151 0.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.141 0.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3074 0.0339 0.951 0.5379 0.8182 -0.2031 0.785 -0.5739 -0.2333</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.304 -0.244 0.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.087 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.081 0.183</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">-0.4511 0.1559 0.8787 0.5987 0.7831 0.1684 0.6618 -0.6021 0.4466</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.21 0.498</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.075 0.178</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.07 0.166</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">0.6253 0.0753 0.7768 0.3355 0.8728 -0.3546 0.7046 -0.4823 -0.5205</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.282 -0.236 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.084 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.079 0.173</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">0.2024 0.4693 0.8596 0.9505 -0.3055 -0.057 0.2358 0.8285 -0.5079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0027 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.716 -0.361 1.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.255 -0.129 0.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.239 -0.12 0.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8086 0.2588 0.5283 -0.4154 -0.3847 0.8243 -0.4166 0.886 0.2035</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0022 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.617 -0.289 0.907</vector3>
                     <vector3 dictRef="g:coupling.g">-0.22 -0.103 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.206 -0.097 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.552 0.5015 0.6662 0.833 0.3674 0.4137 -0.0373 0.7833 -0.6206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.341 -0.205 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.073 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.068 0.182</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9733 0.0755 -0.2168 0.2014 0.173 0.9641 -0.1103 0.982 -0.1531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0012 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.208 -0.166 0.374</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.059 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.055 0.125</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3392 -0.3448 0.8752 0.9272 -0.0347 -0.373 0.159 0.938 0.3079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -3.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.036 0.482</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.013 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.012 0.161</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">-0.3976 -0.1117 0.9108 0.1535 0.9705 0.186 0.9047 -0.2137 0.3687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 4.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.35 0.047 0.302</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 0.017 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 0.016 0.101</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">-0.3175 0.67 0.6711 0.9392 0.3196 0.1253 0.1305 -0.6701 0.7307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.137 0.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.049 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.046 0.103</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">-0.1764 0.8349 0.5213 0.9788 0.2049 0.0031 0.1043 -0.5108 0.8533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0024 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.735 -1.269 3.003</vector3>
                     <vector3 dictRef="g:coupling.g">-0.619 -0.453 1.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.579 -0.423 1.002</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">0.0104 0.4423 0.8968 0.9829 0.1602 -0.0904 -0.1836 0.8824 -0.4331</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.107 -0.085 0.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 -0.03 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.028 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9172 0.3063 0.2548 -0.0809 -0.4831 0.8718 -0.3901 0.8203 0.4183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -4.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.055 0.315</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.02 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.018 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9251 -0.0249 0.3789 0.2904 0.6893 -0.6637 -0.2446 0.724 0.6449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.299 -1.055 2.354</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.376 0.84</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.433 -0.352 0.785</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">0.9119 0.2984 0.2817 -0.223 -0.216 0.9506 -0.3445 0.9297 0.1304</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.256 -0.003 0.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.001 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.001 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2869 0.6061 0.7418 0.9398 -0.028 -0.3406 -0.1857 0.7949 -0.5777</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.068 0.178</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.024 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.023 0.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5973 0.6489 0.4714 0.8018 0.4979 0.3305 0.0202 -0.5754 0.8177</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.38 0.825</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.135 0.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.127 0.275</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">0.0502 0.3525 0.9345 0.9747 0.1867 -0.1227 -0.2177 0.917 -0.3342</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.238 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.085 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.08 0.173</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">-0.1533 -0.3647 0.9184 -0.2569 0.9122 0.3193 0.9542 0.187 0.2335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -1.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.267 -0.013 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.005 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.004 0.093</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">0.6808 -0.2173 0.6994 0.662 0.5911 -0.4607 -0.3133 0.7768 0.5463</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.413 -0.33 0.744</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.118 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.11 0.248</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">0.6873 0.1776 0.7044 -0.6577 -0.2594 0.7072 -0.3083 0.9493 0.0615</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.213 0.475</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.076 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.071 0.158</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">-0.153 0.5981 0.7867 0.982 0.1809 0.0535 -0.1103 0.7807 -0.6151</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.256 -0.222 0.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.079 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.074 0.159</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0051 -0.3985 0.9171 0.9373 0.3216 0.1346 -0.3486 0.8589 0.3751</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.307 -0.209 0.516</vector3>
                     <vector3 dictRef="g:coupling.g">-0.11 -0.075 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.07 0.172</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">-0.4221 -0.0122 0.9065 0.2521 0.9589 0.1303 0.8708 -0.2835 0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 3.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.204 0.013 0.191</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 0.005 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 0.004 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</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">0.0547 -0.0399 0.9977 0.8023 0.5965 -0.0202 -0.5944 0.8016 0.0646</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0011 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.199 -0.041 0.24</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.015 0.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.014 0.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</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">0.1922 -0.2986 0.9348 0.8695 -0.3899 -0.3033 0.455 0.8711 0.1847</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0259 -0.0197 0.0457</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.0 -0.761 1.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.357 -0.272 0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.333 -0.254 0.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2353 0.0284 0.9715 -0.1388 0.9883 -0.0625 0.962 0.1495 0.2286</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4168 -0.415 0.8318</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.076 -16.006 32.081</vector3>
                     <vector3 dictRef="g:coupling.g">-5.736 -5.711 11.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.362 -5.339 10.701</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</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">0.1362 0.0905 0.9865 -0.5952 0.8036 0.0084 0.792 0.5883 -0.1633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0379 -0.0198 0.0577</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.089 -2.652 7.741</vector3>
                     <vector3 dictRef="g:coupling.g">-1.816 -0.946 2.762</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.11 0.1506 0.9825 -0.5766 0.8148 -0.0603 0.8096 0.5599 -0.1764</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0404 -0.0192 0.0595</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.415 -2.572 7.988</vector3>
                     <vector3 dictRef="g:coupling.g">-1.932 -0.918 2.85</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.806 -0.858 2.664</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.766 0.6282 -0.1364 -0.6335 0.7737 0.0059 0.1093 0.0819 0.9906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2139 -0.1661 0.38</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.25 -6.405 14.655</vector3>
                     <vector3 dictRef="g:coupling.g">-2.944 -2.285 5.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.752 -2.136 4.888</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
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                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT735038.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Dec  4 22:52:01 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,39,42,79,82,59,62,13,16,33,36,73,76,53,56,15,18,35,38,75,78,55,58,9,11,29,31,69,71,49,51,91,92,10,12,30,32,70,72,50,52,4,1,7,8,27,28,67,68,47,48,3,2,5,6,94,93,89,90,87,88/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.1,58.1/rA:94nC3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHNNNNC2C2N1N1/rB:s1;s2;s3;s4;s1s5;;;s7;s7;s8;s8s10;s9;s9;s10;s11;s11;s12;s13s15;s13;s15;s16s18;s16;s18;s19;s22;;;s27;s27;s28;s28s30;s29;s29;s30;s31;s31;s32;s33s35;s33;s35;s36s38;s36;s38;s39;s42;;;s47;s47;s48;s48s50;s49;s49;s50;s51;s51;s52;s53s55;s53;s55;s56s58;s56;s58;s59;s62;;;s67;s67;s68;s68s70;s69;s69;s70;s71;s71;s72;s73s75;s73;s75;s76s78;s76;s78;s79;s82;s5s67s68;s6s47s48;s3s7s8;s2s27s28;s4;s1;s92;s91;/rC:-1.8718,-.7666,.4092;-.5533,-1.3168,.2478;.545,-.5244,-.0025;.3962,.8912,-.1232;-.9256,1.455,-.0172;-2.0203,.6535,.2385;2.4929,-1.2463,-1.3661;2.4679,-1.904,.7982;2.2108,-.6507,-2.5983;3.5495,-2.1696,-1.2095;2.1951,-2.0412,2.1604;3.5322,-2.5933,.1793;3.0124,-1.0025,-3.6792;1.3871,.0564,-2.7127;4.3415,-2.5101,-2.3112;2.9819,-2.929,2.8885;1.3987,-1.4664,2.6358;4.3154,-3.476,.9311;4.0661,-1.9229,-3.5419;2.8157,-.5527,-4.6551;5.1575,-3.2283,-2.2041;4.0261,-3.6469,2.2818;2.783,-3.0639,3.9543;5.139,-4.0195,.4627;4.6738,-2.1777,-4.4128;4.6241,-4.3364,2.8816;.039,-3.5308,-.7598;-.4709,-3.4834,1.4398;.1774,-3.1813,-2.0954;.2892,-4.8314,-.2791;-.8546,-3.0815,2.7381;-.0453,-4.815,1.1438;.6432,-4.1765,-2.965;-.0755,-2.1833,-2.453;.7466,-5.8056,-1.149;-.8135,-4.0443,3.7304;-1.1626,-2.0555,2.9441;-.0007,-5.7526,2.154;.9333,-5.4578,-2.5004;.7775,-3.9381,-4.0216;.9552,-6.8184,-.8001;-.3926,-5.3574,3.4472;-1.1038,-3.7821,4.7487;.3349,-6.773,1.9634;1.2998,-6.2125,-3.1987;-.3632,-6.0901,4.2562;-3.9802,1.8991,-.677;-4.0536,1.3278,1.5079;-3.6493,2.0158,-2.0284;-5.139,2.5019,-.1412;-3.7791,.813,2.7778;-5.1874,2.1321,1.2617;-4.4816,2.7876,-2.8319;-2.7677,1.5211,-2.4373;-5.9655,3.2715,-.9684;-4.6656,1.1243,3.8034;-2.894,.2016,2.9637;-6.0661,2.4321,2.3088;-5.6249,3.4176,-2.3092;-4.2395,2.9035,-3.8911;-6.862,3.7474,-.5643;-5.7986,1.9255,3.5762;-4.4744,.7374,4.8071;-6.9432,3.0587,2.1309;-6.2558,4.0194,-2.9671;-6.473,2.151,4.4052;-.9192,3.5045,-1.4211;-1.6136,3.7452,.7161;-.4313,3.0098,-2.6336;-1.3908,4.8289,-1.2958;-1.8905,3.5595,2.0719;-1.8394,4.9832,.076;-.4256,3.8724,-3.7248;-.0784,1.9809,-2.7268;-1.3758,5.6794,-2.4069;-2.4447,4.6271,2.7699;-1.6808,2.6099,2.5649;-2.394,6.0465,.7977;-.8922,5.1944,-3.6176;-.0507,3.5114,-4.6854;-1.7442,6.7044,-2.3224;-2.7039,5.8574,2.1406;-2.6804,4.5038,3.8298;-2.5782,7.0072,.3112;-.8744,5.8442,-4.4953;-3.1427,6.6749,2.717;-1.0716,2.8473,-.2003;-3.3178,1.2034,.3308;1.8242,-1.108,-.1492;-.3821,-2.7274,.3123;1.5274,1.7178,-.2654;-2.9915,-1.597,.5899;-3.9116,-2.2951,.7579;2.4647,2.3982,-.4009;</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">12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 14 14 14 14 12 12 14 14</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 2 2 2 2 0 0 2 2</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000</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:  "4CzIPN_triplet.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="106">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 R100 R101 R102 R103 R104 R105 R106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 15 15 16 16 18 18 19 22 27 27 27 28 28 28 29 29 30 30 31 31 32 33 33 35 35 36 36 38 38 39 42 47 47 47 48 48 48 49 49 50 50 51 51 52 53 53 55 55 56 56 58 58 59 62 67 67 67 68 68 68 69 69 70 70 71 71 72 73 73 75 75 76 76 78 78 79 82 91 92</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 6 92 3 90 4 89 5 91 6 87 88 9 10 89 11 12 89 13 14 12 15 16 17 18 19 20 19 21 22 23 22 24 25 26 29 30 90 31 32 90 33 34 32 35 36 37 38 39 40 39 41 42 43 42 44 45 46 49 50 88 51 52 88 53 54 52 55 56 57 58 59 60 59 61 62 63 62 64 65 66 69 70 87 71 72 87 73 74 72 75 76 77 78 79 80 79 81 82 83 82 84 85 86 94 93</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="106">1.4377 1.438 1.4057 1.3773 1.4225 1.4285 1.4137 1.441 1.4082 1.3806 1.4119 1.4123 1.3974 1.4119 1.3954 1.396 1.411 1.3949 1.3909 1.0916 1.4521 1.3988 1.3919 1.0912 1.3991 1.4057 1.0924 1.3912 1.0923 1.405 1.0926 1.3919 1.0923 1.0921 1.0921 1.3876 1.4089 1.4043 1.4123 1.4289 1.3604 1.4013 1.0899 1.4618 1.3838 1.3832 1.0908 1.379 1.3935 1.0915 1.4078 1.0913 1.4077 1.0909 1.4079 1.0909 1.0916 1.0919 1.3963 1.4118 1.3922 1.3975 1.4118 1.3937 1.3907 1.0905 1.4517 1.3998 1.3909 1.0917 1.3994 1.4061 1.0927 1.3911 1.0925 1.4062 1.0926 1.3909 1.0925 1.0923 1.0922 1.3975 1.4114 1.3948 1.3962 1.4118 1.3928 1.391 1.0917 1.4515 1.3993 1.3907 1.0903 1.3997 1.406 1.0926 1.391 1.0925 1.406 1.0927 1.3911 1.0925 1.0922 1.0922 1.1661 1.1671</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="174">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="174">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 9 9 10 11 11 12 7 7 13 7 7 12 8 8 16 8 8 10 9 9 19 10 10 19 11 11 22 12 12 22 13 13 15 16 16 18 29 29 30 31 31 32 27 27 33 27 27 32 28 28 36 28 28 30 29 29 39 30 30 39 31 31 42 32 32 42 33 33 35 36 36 38 49 49 50 51 51 52 47 47 53 47 47 52 48 48 56 48 48 50 49 49 59 50 50 59 51 51 62 52 52 62 53 53 55 56 56 58 69 69 70 71 71 72 67 67 73 67 67 72 68 68 76 68 68 70 69 69 79 70 70 79 71 71 82 72 72 82 73 73 75 76 76 78 5 5 67 6 6 47 3 3 7 2 2 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="174">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 18 18 18 19 19 19 22 22 22 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 38 38 38 39 39 39 42 42 42 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 56 56 56 58 58 58 59 59 59 62 62 62 67 67 67 68 68 68 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 75 75 75 76 76 76 78 78 78 79 79 79 82 82 82 87 87 87 88 88 88 89 89 89 90 90 90</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="174">6 92 92 3 90 90 4 89 89 5 91 91 6 87 87 5 88 88 10 89 89 12 89 89 13 14 14 12 15 15 16 17 17 10 18 18 19 20 20 19 21 21 22 23 23 22 24 24 15 25 25 18 26 26 30 90 90 32 90 90 33 34 34 32 35 35 36 37 37 30 38 38 39 40 40 39 41 41 42 43 43 42 44 44 35 45 45 38 46 46 50 88 88 52 88 88 53 54 54 52 55 55 56 57 57 50 58 58 59 60 60 59 61 61 62 63 63 62 64 64 55 65 65 58 66 66 70 87 87 72 87 87 73 74 74 72 75 75 76 77 77 70 78 78 79 80 80 79 81 81 82 83 83 82 84 84 75 85 85 78 86 86 67 68 68 47 48 48 7 8 8 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="174">117.3426 121.2508 121.0916 122.1111 119.0006 118.8657 120.1604 120.1967 119.6419 118.4902 120.4364 120.9739 120.9224 118.1067 120.9655 120.8891 118.1436 120.966 121.8483 129.0472 109.0698 121.8296 128.9528 109.2057 117.4548 121.3915 121.1511 106.7368 119.6995 133.5501 117.5611 121.0661 121.3711 106.6163 119.6532 133.7302 121.4462 119.0962 119.4576 118.8125 120.3826 120.8042 121.339 119.0942 119.5662 118.8545 120.3677 120.7778 120.7383 119.4737 119.788 120.7137 119.4953 119.7863 122.9027 128.3634 108.7175 122.4492 128.4263 109.0734 116.8452 121.5588 121.5922 106.3252 119.6097 134.0606 116.9564 121.2001 121.8425 106.2733 119.4425 134.2686 121.0207 119.1117 119.8675 118.25 121.0329 120.7168 120.9231 119.6312 119.444 118.2306 121.1941 120.5739 121.3047 119.4907 119.1994 121.9932 119.0109 118.9948 121.7441 129.0232 109.2187 121.7439 129.1149 109.119 117.631 121.1006 121.2682 106.5797 119.6769 133.7429 117.5395 121.3589 121.0951 106.6713 119.7301 133.5848 121.364 119.0985 119.5375 118.865 120.362 120.773 121.4636 119.1196 119.4168 118.8792 120.3431 120.7768 120.6846 119.507 119.8058 120.6436 119.51 119.8464 121.7276 129.1022 109.1432 121.677 129.0781 109.224 117.5482 121.3689 121.0786 106.6733 119.7479 133.5643 117.6693 121.1168 121.2138 106.6092 119.7186 133.6711 121.4653 119.0931 119.4415 118.8809 120.3445 120.7736 121.3663 119.087 119.5466 118.8676 120.3481 120.7843 120.63 119.5216 119.8484 120.66 119.5205 119.8159 124.5332 126.2066 108.3361 125.7601 125.0967 108.3971 124.4086 125.6394 108.3375 124.6703 125.5084 109.5324</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="174">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.499</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
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                        <scalar dataType="xsd:double" dictRef="g:lll">179.7104</scalar>
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                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2274</scalar>
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                        <scalar dataType="xsd:double" dictRef="g:lll">178.8687</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="280">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 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="280">6 6 92 92 2 2 92 92 1 1 90 90 1 1 3 3 2 2 89 89 2 2 4 4 3 3 91 91 4 4 87 87 4 4 6 6 1 1 5 5 10 10 89 89 9 9 89 89 9 9 10 10 12 12 89 89 11 11 89 89 11 11 12 12 7 7 14 14 7 7 15 15 7 7 12 12 8 8 17 17 8 8 10 10 9 9 20 20 10 10 21 21 11 11 23 23 12 12 24 24 30 30 90 90 29 29 90 90 29 29 30 30 32 32 90 90 31 31 90 90 31 31 32 32 27 27 34 34 27 27 35 35 27 27 32 32 28 28 37 37 28 28 30 30 29 29 40 40 30 30 41 41 31 31 43 43 32 32 44 44 50 50 88 88 49 49 88 88 49 49 50 50 52 52 88 88 51 51 88 88 51 51 52 52 47 47 54 54 47 47 55 55 47 47 52 52 48 48 57 57 48 48 50 50 49 49 60 60 50 50 61 61 51 51 63 63 52 52 64 64 70 70 87 87 69 69 87 87 69 69 70 70 72 72 87 87 71 71 87 87 71 71 72 72 67 67 74 74 67 67 75 75 67 67 72 72 68 68 77 77 68 68 70 70 69 69 80 80 70 70 81 81 71 71 83 83 72 72 84 84</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="280">1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 38 38 38 38 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 56 56 56 56 58 58 58 58 67 67 67 67 67 67 67 67 67 67 67 67 68 68 68 68 68 68 68 68 68 68 68 68 69 69 69 69 70 70 70 70 70 70 70 70 71 71 71 71 72 72 72 72 73 73 73 73 75 75 75 75 76 76 76 76 78 78 78 78</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="280">2 2 2 2 6 6 6 6 3 3 3 3 90 90 90 90 4 4 4 4 89 89 89 89 5 5 5 5 6 6 6 6 87 87 87 87 88 88 88 88 9 9 9 9 10 10 10 10 89 89 89 89 11 11 11 11 12 12 12 12 89 89 89 89 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 29 29 29 29 30 30 30 30 90 90 90 90 31 31 31 31 32 32 32 32 90 90 90 90 33 33 33 33 32 32 32 32 35 35 35 35 36 36 36 36 38 38 38 38 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 49 49 49 49 50 50 50 50 88 88 88 88 51 51 51 51 52 52 52 52 88 88 88 88 53 53 53 53 52 52 52 52 55 55 55 55 56 56 56 56 58 58 58 58 59 59 59 59 59 59 59 59 62 62 62 62 62 62 62 62 69 69 69 69 70 70 70 70 87 87 87 87 71 71 71 71 72 72 72 72 87 87 87 87 73 73 73 73 72 72 72 72 75 75 75 75 76 76 76 76 78 78 78 78 79 79 79 79 79 79 79 79 82 82 82 82 82 82 82 82</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="280">3 90 3 90 5 88 5 88 4 89 4 89 27 28 27 28 5 91 5 91 7 8 7 8 6 87 6 87 1 88 1 88 67 68 67 68 47 48 47 48 13 14 13 14 12 15 12 15 3 8 3 8 16 17 16 17 10 18 10 18 3 7 3 7 19 20 19 20 8 18 8 18 19 21 19 21 22 23 22 23 22 24 22 24 15 25 15 25 13 25 13 25 18 26 18 26 16 26 16 26 33 34 33 34 32 35 32 35 2 28 2 28 36 37 36 37 30 38 30 38 2 27 2 27 39 40 39 40 28 38 28 38 39 41 39 41 42 43 42 43 42 44 42 44 35 45 35 45 33 45 33 45 38 46 38 46 36 46 36 46 53 54 53 54 52 55 52 55 6 48 6 48 56 57 56 57 50 58 50 58 6 47 6 47 59 60 59 60 48 58 48 58 59 61 59 61 62 63 62 63 62 64 62 64 55 65 55 65 53 65 53 65 58 66 58 66 56 66 56 66 73 74 73 74 72 75 72 75 5 68 5 68 76 77 76 77 70 78 70 78 5 67 5 67 79 80 79 80 68 78 68 78 79 81 79 81 82 83 82 83 82 84 82 84 75 85 75 85 73 85 73 85 78 86 78 86 76 86 76 86</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="280">2.7813 -175.467 176.4034 -1.8448 -2.513 177.0665 -176.1459 3.4336 -0.6156 179.7591 177.6349 -1.9904 114.9812 -71.8469 -63.3245 109.8474 -1.8341 174.5749 177.7933 -5.7977 106.2441 -57.5574 -73.3832 122.8154 2.0802 -177.0758 -174.3088 6.5353 0.136 -179.4316 179.2677 -0.2999 70.0999 -122.2046 -109.0556 58.6399 -119.5509 71.5078 60.0282 -108.913 0.1123 179.5186 -177.5043 1.9021 -179.0494 -0.2144 -1.0078 177.8272 13.4619 179.6436 -164.396 1.7857 -2.4585 177.0741 178.9368 -1.5305 -177.6218 2.1924 1.2292 -178.9566 -17.163 176.8693 164.0924 -1.8754 0.0774 -179.9865 -179.3305 0.6056 -0.1337 -179.9102 -178.7374 1.4861 0.1218 -179.5804 178.5824 -1.1199 0.9451 -179.3414 -178.5861 1.1275 -0.3365 179.6863 179.417 -0.5602 -0.1673 179.8512 179.8967 -0.0848 0.0632 -179.9554 179.7641 -0.2544 0.8426 -179.9505 -178.8696 0.3373 -1.1389 179.6566 178.8382 -0.3663 -2.7814 176.5208 178.8671 -1.8307 -176.5726 2.7527 2.0627 -178.612 -10.2938 175.6003 171.1676 -2.9383 -0.5256 179.1109 -177.631 2.0055 -178.8587 -0.099 -1.2578 177.502 5.9593 -179.9959 -171.4563 2.5884 0.8169 -179.2567 -178.4851 1.4414 -0.5216 -179.0132 -179.7053 1.8031 -0.6524 179.5305 178.4465 -1.3705 0.6567 -179.8119 -178.9773 0.5541 0.579 -179.0074 178.9163 -0.6701 1.1637 -179.6784 -178.7621 0.3958 -1.2342 179.6055 178.5835 -0.5769 -0.1879 179.4245 -179.7201 -0.1078 -0.4539 179.9337 179.1352 -0.4773 2.0246 -178.1537 -179.4889 0.3328 177.8728 -1.8824 -0.882 179.3627 12.1186 -177.4014 -169.2444 1.2356 -0.1715 -179.2536 177.9188 -1.1634 178.9765 0.1533 0.5447 -178.2785 -8.824 -179.3827 169.4572 -1.1016 -0.6956 179.3839 179.4831 -0.4375 0.204 178.7932 179.9097 -1.5011 0.3477 -179.6687 -179.3276 0.656 0.0743 -179.8459 179.159 -0.7612 -0.0322 179.6174 -178.4758 1.1737 -0.7862 179.8108 179.134 -0.269 0.9499 -179.6489 -179.0336 0.3676 0.0418 -179.9272 179.9618 -0.0073 -0.0626 179.9063 -179.7107 0.2583 -0.0388 -179.3041 177.8536 -1.4117 178.8373 0.042 0.5684 -178.2268 -9.6549 -179.218 168.4476 -1.1155 2.208 -177.8852 -179.6429 0.2639 177.6117 -2.0612 -0.8667 179.4604 13.5598 -177.0983 -168.1083 1.2336 0.0097 -179.9231 179.2773 -0.6555 0.1802 179.7874 178.7367 -1.6561 -0.0148 179.623 -178.422 1.2158 -0.7469 179.3694 179.3464 -0.5373 0.3837 -179.6635 -179.1829 0.77 0.0164 -179.9241 179.949 0.0085 -0.0136 179.9267 -179.6498 0.2905 -0.8749 179.8129 179.0083 -0.3039 1.0447 -179.6451 -178.9079 0.4023</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="280">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="276">0.00442 0.00572 0.00614 0.00768 0.00882 0.00973 0.01058 0.01117 0.01131 0.01195 0.01312 0.01346 0.01351 0.01410 0.01449 0.01505 0.01585 0.01652 0.01701 0.01713 0.01760 0.01770 0.01803 0.01815 0.01820 0.01838 0.01840 0.01854 0.01866 0.01870 0.01893 0.01934 0.01951 0.01955 0.01984 0.01994 0.02028 0.02046 0.02102 0.02137 0.02146 0.02155 0.02187 0.02203 0.02248 0.02257 0.02278 0.02306 0.02317 0.02427 0.02445 0.02463 0.02503 0.02512 0.02541 0.02547 0.02565 0.02594 0.02612 0.02664 0.02811 0.02867 0.02915 0.02948 0.02956 0.02983 0.03008 0.03025 0.03029 0.03044 0.03050 0.03053 0.03060 0.03075 0.03110 0.03121 0.03140 0.03153 0.03190 0.03237 0.03262 0.03268 0.03296 0.03487 0.03652 0.03940 0.04693 0.08108 0.08253 0.08638 0.09568 0.09778 0.10237 0.10432 0.10637 0.10691 0.10696 0.10715 0.10726 0.10756 0.10761 0.10856 0.10947 0.10977 0.11009 0.11033 0.11130 0.11383 0.11500 0.11907 0.11917 0.11930 0.11942 0.11975 0.11981 0.12025 0.12099 0.12108 0.12122 0.12124 0.12134 0.12147 0.12163 0.12189 0.12212 0.12730 0.16321 0.16384 0.16674 0.16708 0.17206 0.17327 0.17544 0.17646 0.17690 0.17778 0.18195 0.18311 0.18506 0.18977 0.19114 0.19135 0.19155 0.19165 0.19293 0.19298 0.19310 0.19321 0.19342 0.19350 0.19355 0.19387 0.19550 0.19656 0.19792 0.20102 0.20302 0.22548 0.22623 0.22842 0.23023 0.23339 0.23461 0.23710 0.23879 0.24188 0.24289 0.26308 0.26729 0.26824 0.27110 0.28498 0.28575 0.28619 0.29101 0.29636 0.31043 0.31299 0.31534 0.31669 0.31996 0.33033 0.33446 0.35524 0.35678 0.35996 0.36102 0.36125 0.36188 0.36225 0.36268 0.36271 0.36293 0.36319 0.36356 0.36365 0.36379 0.36432 0.36461 0.36486 0.36522 0.36541 0.36548 0.36576 0.36581 0.36596 0.36621 0.36657 0.36714 0.36747 0.36759 0.36829 0.36896 0.36910 0.36931 0.36953 0.36998 0.37036 0.37099 0.37220 0.37277 0.37360 0.37439 0.37608 0.37988 0.38123 0.38807 0.40163 0.40623 0.41367 0.42024 0.42312 0.42474 0.42565 0.42648 0.42760 0.42915 0.43215 0.43338 0.43557 0.43694 0.44385 0.44828 0.44914 0.44979 0.45213 0.45485 0.45703 0.46009 0.46663 0.47104 0.47389 0.47794 0.48074 0.48820 0.48909 0.49091 0.49180 0.49197 0.49241 0.49400 0.49417 0.49515 0.50137 0.52197 0.52234 0.52280 0.52696 0.52733 0.52754 0.52770 0.53318 0.70669 0.79322 1.18127 1.20616</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 70.68 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00021967 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="564">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 R100 R101 R102 R103 R104 R105 R106 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 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 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280</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">0.000016 0.000002 0.001020 0.000220</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">-9.079741e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">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 R100 R101 R102 R103 R104 R105 R106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 15 15 16 16 18 18 19 22 27 27 27 28 28 28 29 29 30 30 31 31 32 33 33 35 35 36 36 38 38 39 42 47 47 47 48 48 48 49 49 50 50 51 51 52 53 53 55 55 56 56 58 58 59 62 67 67 67 68 68 68 69 69 70 70 71 71 72 73 73 75 75 76 76 78 78 79 82 91 92</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 6 92 3 90 4 89 5 91 6 87 88 9 10 89 11 12 89 13 14 12 15 16 17 18 19 20 19 21 22 23 22 24 25 26 29 30 90 31 32 90 33 34 32 35 36 37 38 39 40 39 41 42 43 42 44 45 46 49 50 88 51 52 88 53 54 52 55 56 57 58 59 60 59 61 62 63 62 64 65 66 69 70 87 71 72 87 73 74 72 75 76 77 78 79 80 79 81 82 83 82 84 85 86 94 93</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="106">1.4377 1.438 1.4057 1.3773 1.4225 1.4285 1.4137 1.441 1.4082 1.3806 1.4119 1.4123 1.3974 1.4119 1.3954 1.396 1.411 1.3949 1.3909 1.0916 1.4521 1.3988 1.3919 1.0912 1.3991 1.4057 1.0924 1.3912 1.0923 1.405 1.0926 1.3919 1.0923 1.0921 1.0921 1.3876 1.4089 1.4043 1.4123 1.4289 1.3604 1.4013 1.0899 1.4618 1.3838 1.3832 1.0908 1.379 1.3935 1.0915 1.4078 1.0913 1.4077 1.0909 1.4079 1.0909 1.0916 1.0919 1.3963 1.4118 1.3922 1.3975 1.4118 1.3937 1.3907 1.0905 1.4517 1.3998 1.3909 1.0917 1.3994 1.4061 1.0927 1.3911 1.0925 1.4062 1.0926 1.3909 1.0925 1.0923 1.0922 1.3975 1.4114 1.3948 1.3962 1.4118 1.3928 1.391 1.0917 1.4515 1.3993 1.3907 1.0903 1.3997 1.406 1.0926 1.391 1.0925 1.406 1.0927 1.3911 1.0925 1.0922 1.0922 1.1661 1.1671</array>
                        <array dataType="xsd:string"
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="279">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <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">-0.1165454241</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0739412 0.0369652 0.0310165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1053  1053  1053  1053  1053 MxSgAt=    94 MxSgA2=    94.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-2479.21070051187</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2479.21070051</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">2.0545</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.452049650069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.340600539852e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.642387430706e+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=  7527202816 LenX=  7524798672 LenY=  7523609482</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">2.0545</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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  UHF open shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  35.6880, EpsInf=   1.8069)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">28783 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    7527202816 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   285 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">285 vectors produced by pass  0 Test12= 3.37D-13 1.00D-09 XBig12= 1.01D+03 9.93D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  1 Test12= 3.37D-13 1.00D-09 XBig12= 8.60D+01 2.44D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  2 Test12= 3.37D-13 1.00D-09 XBig12= 5.90D+00 5.86D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  3 Test12= 3.37D-13 1.00D-09 XBig12= 2.56D-01 4.08D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  4 Test12= 3.37D-13 1.00D-09 XBig12= 4.62D-03 5.20D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  5 Test12= 3.37D-13 1.00D-09 XBig12= 5.74D-05 4.81D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">282 vectors produced by pass  6 Test12= 3.37D-13 1.00D-09 XBig12= 6.13D-07 4.70D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">196 vectors produced by pass  7 Test12= 3.37D-13 1.00D-09 XBig12= 6.22D-09 4.27D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">74 vectors produced by pass  8 Test12= 3.37D-13 1.00D-09 XBig12= 5.61D-11 3.68D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">36 vectors produced by pass  9 Test12= 3.37D-13 1.00D-09 XBig12= 5.46D-13 3.65D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">25 vectors produced by pass 10 Test12= 3.37D-13 1.00D-09 XBig12= 1.13D-14 4.24D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">24 vectors produced by pass 11 Test12= 3.37D-13 1.00D-09 XBig12= 1.21D-14 3.48D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">21 vectors produced by pass 12 Test12= 3.37D-13 1.00D-09 XBig12= 8.33D-15 2.43D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">17 vectors produced by pass 13 Test12= 3.37D-13 1.00D-09 XBig12= 6.86D-15 2.17D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">17 vectors produced by pass 14 Test12= 3.37D-13 1.00D-09 XBig12= 1.06D-14 2.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">17 vectors produced by pass 15 Test12= 3.37D-13 1.00D-09 XBig12= 9.26D-15 2.96D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">17 vectors produced by pass 16 Test12= 3.37D-13 1.00D-09 XBig12= 9.41D-15 2.85D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">14 vectors produced by pass 17 Test12= 3.37D-13 1.00D-09 XBig12= 5.19D-15 1.99D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">14 vectors produced by pass 18 Test12= 3.37D-13 1.00D-09 XBig12= 9.77D-15 2.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">12 vectors produced by pass 19 Test12= 3.37D-13 1.00D-09 XBig12= 7.82D-15 2.12D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">12 vectors produced by pass 20 Test12= 3.37D-13 1.00D-09 XBig12= 9.99D-15 2.37D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 21 Test12= 3.37D-13 1.00D-09 XBig12= 7.60D-15 2.21D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 22 Test12= 3.37D-13 1.00D-09 XBig12= 1.23D-14 2.59D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 23 Test12= 3.37D-13 1.00D-09 XBig12= 9.35D-15 2.60D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 24 Test12= 3.37D-13 1.00D-09 XBig12= 1.17D-14 2.39D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 25 Test12= 3.37D-13 1.00D-09 XBig12= 1.18D-14 2.94D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 26 Test12= 3.37D-13 1.00D-09 XBig12= 9.61D-15 2.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 27 Test12= 3.37D-13 1.00D-09 XBig12= 8.63D-15 2.38D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 28 Test12= 3.37D-13 1.00D-09 XBig12= 1.22D-14 2.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass 29 Test12= 3.37D-13 1.00D-09 XBig12= 8.26D-15 2.06D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass 30 Test12= 3.37D-13 1.00D-09 XBig12= 6.81D-15 1.95D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass 31 Test12= 3.37D-13 1.00D-09 XBig12= 1.24D-14 2.93D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass 32 Test12= 3.37D-13 1.00D-09 XBig12= 1.20D-14 2.51D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 33 Test12= 3.37D-13 1.00D-09 XBig12= 6.08D-15 1.78D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 34 Test12= 3.37D-13 1.00D-09 XBig12= 1.05D-14 2.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 35 Test12= 3.37D-13 1.00D-09 XBig12= 9.26D-15 2.01D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 36 Test12= 3.37D-13 1.00D-09 XBig12= 1.07D-14 2.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 37 Test12= 3.37D-13 1.00D-09 XBig12= 5.16D-15 1.54D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 38 Test12= 3.37D-13 1.00D-09 XBig12= 9.91D-15 2.26D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 39 Test12= 3.37D-13 1.00D-09 XBig12= 1.04D-14 2.24D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 40 Test12= 3.37D-13 1.00D-09 XBig12= 1.67D-14 3.41D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 41 Test12= 3.37D-13 1.00D-09 XBig12= 1.03D-14 2.35D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 42 Test12= 3.37D-13 1.00D-09 XBig12= 1.33D-14 2.45D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 43 Test12= 3.37D-13 1.00D-09 XBig12= 8.81D-15 2.01D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 44 Test12= 3.37D-13 1.00D-09 XBig12= 1.26D-14 2.59D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 45 Test12= 3.37D-13 1.00D-09 XBig12= 1.34D-14 2.88D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 46 Test12= 3.37D-13 1.00D-09 XBig12= 1.41D-14 3.66D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 47 Test12= 3.37D-13 1.00D-09 XBig12= 1.10D-14 2.62D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 48 Test12= 3.37D-13 1.00D-09 XBig12= 8.93D-15 2.09D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 49 Test12= 3.37D-13 1.00D-09 XBig12= 5.88D-15 2.10D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 50 Test12= 3.37D-13 1.00D-09 XBig12= 7.90D-15 2.01D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 51 Test12= 3.37D-13 1.00D-09 XBig12= 5.78D-15 1.58D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 52 Test12= 3.37D-13 1.00D-09 XBig12= 1.20D-14 2.56D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 53 Test12= 3.37D-13 1.00D-09 XBig12= 9.50D-15 1.99D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 54 Test12= 3.37D-13 1.00D-09 XBig12= 1.18D-14 2.59D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 55 Test12= 3.37D-13 1.00D-09 XBig12= 8.66D-15 2.09D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 56 Test12= 3.37D-13 1.00D-09 XBig12= 1.04D-14 2.73D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 57 Test12= 3.37D-13 1.00D-09 XBig12= 1.09D-14 3.08D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 58 Test12= 3.37D-13 1.00D-09 XBig12= 8.31D-15 2.11D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 59 Test12= 3.37D-13 1.00D-09 XBig12= 7.56D-15 1.95D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 60 Test12= 3.37D-13 1.00D-09 XBig12= 1.05D-14 2.20D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 61 Test12= 3.37D-13 1.00D-09 XBig12= 1.09D-14 2.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 62 Test12= 3.37D-13 1.00D-09 XBig12= 7.66D-15 2.12D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 63 Test12= 3.37D-13 1.00D-09 XBig12= 9.58D-15 2.22D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 64 Test12= 3.37D-13 1.00D-09 XBig12= 1.11D-14 2.65D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 65 Test12= 3.37D-13 1.00D-09 XBig12= 6.53D-15 1.86D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 66 Test12= 3.37D-13 1.00D-09 XBig12= 8.67D-15 2.13D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 67 Test12= 3.37D-13 1.00D-09 XBig12= 8.49D-15 1.96D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 68 Test12= 3.37D-13 1.00D-09 XBig12= 7.14D-15 2.05D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 69 Test12= 3.37D-13 1.00D-09 XBig12= 1.03D-14 2.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 70 Test12= 3.37D-13 1.00D-09 XBig12= 8.68D-15 1.98D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 71 Test12= 3.37D-13 1.00D-09 XBig12= 1.16D-14 2.69D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 72 Test12= 3.37D-13 1.00D-09 XBig12= 6.97D-15 2.33D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 73 Test12= 3.37D-13 1.00D-09 XBig12= 7.89D-15 2.16D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 74 Test12= 3.37D-13 1.00D-09 XBig12= 9.71D-15 2.16D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 75 Test12= 3.37D-13 1.00D-09 XBig12= 6.11D-15 1.63D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 76 Test12= 3.37D-13 1.00D-09 XBig12= 5.69D-15 1.56D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 77 Test12= 3.37D-13 1.00D-09 XBig12= 8.92D-15 2.11D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 78 Test12= 3.37D-13 1.00D-09 XBig12= 7.71D-15 1.76D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 79 Test12= 3.37D-13 1.00D-09 XBig12= 1.08D-14 2.29D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 80 Test12= 3.37D-13 1.00D-09 XBig12= 1.03D-14 3.22D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 81 Test12= 3.37D-13 1.00D-09 XBig12= 1.24D-14 2.75D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 82 Test12= 3.37D-13 1.00D-09 XBig12= 5.81D-15 1.66D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 83 Test12= 3.37D-13 1.00D-09 XBig12= 8.65D-15 1.91D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 84 Test12= 3.37D-13 1.00D-09 XBig12= 7.69D-15 2.68D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 85 Test12= 3.37D-13 1.00D-09 XBig12= 9.42D-15 2.37D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 86 Test12= 3.37D-13 1.00D-09 XBig12= 6.57D-15 1.86D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 87 Test12= 3.37D-13 1.00D-09 XBig12= 7.06D-15 1.96D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 88 Test12= 3.37D-13 1.00D-09 XBig12= 9.01D-15 2.38D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 89 Test12= 3.37D-13 1.00D-09 XBig12= 9.16D-15 2.08D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 90 Test12= 3.37D-13 1.00D-09 XBig12= 5.43D-15 1.46D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 91 Test12= 3.37D-13 1.00D-09 XBig12= 1.37D-15 1.07D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 92 Test12= 3.37D-13 1.00D-09 XBig12= 1.41D-15 1.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 93 Test12= 3.37D-13 1.00D-09 XBig12= 1.31D-15 1.05D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 94 Test12= 3.37D-13 1.00D-09 XBig12= 1.40D-15 1.15D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.26D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  2844 with   285 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000     1121.95 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">896.664 -97.490 1035.400 -233.397 -191.726 1433.786</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">658.674 -85.334 742.212 -118.311 -92.670 920.337</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">C C C C C C C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H N N N N C C N N</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">13 13 13 13 13 13 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 14 14 14 14 13 13 14 14</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.06625 -0.01645 0.00358 0.04930 -0.00028 -0.00903 -0.00113 -0.00064 0.00294 0.00246 0.00262 -0.00096 -0.00165 -0.00017 -0.00192 0.00099 0.00022 0.00142 0.00221 0.00009 0.00011 -0.00071 -0.00006 -0.00013 -0.00018 0.00003 -0.02530 -0.02700 0.02569 -0.00338 0.03662 0.02509 -0.01348 -0.00215 0.00164 -0.03324 -0.00330 -0.02569 0.01468 0.00043 -0.00057 0.05182 0.00144 0.00097 -0.00150 -0.00432 0.00114 0.00152 0.00126 0.00035 0.00038 -0.00018 -0.00013 -0.00001 -0.00015 0.00038 0.00004 0.00004 0.00040 0.00001 0.00002 -0.00011 -0.00001 0.00000 -0.00002 0.00001 0.00364 0.00187 0.00038 -0.00013 0.00136 0.00037 0.00039 0.00004 0.00007 -0.00027 -0.00003 -0.00030 -0.00004 -0.00001 0.00002 0.00059 0.00002 0.00002 0.00000 -0.00003 -0.00528 -0.00243 0.00256 0.11242 -0.03748 -0.04237 0.04786 0.04292</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">37.23912 -9.24759 2.01305 27.71140 -0.15678 -5.07508 -0.63350 -0.35993 1.65313 1.38463 1.47135 -0.54071 -0.92760 -0.38735 -1.07654 0.55642 0.50144 0.79919 1.24310 0.21174 0.25186 -0.40012 -0.13322 -0.28213 -0.39839 0.05725 -14.22241 -15.17505 14.43830 -1.90262 20.58645 14.10248 -7.57750 -4.81612 0.92346 -18.68648 -7.36639 -14.44224 8.25075 0.96203 -1.27307 29.12844 3.22874 2.17245 -3.36145 -9.65077 0.64173 0.85557 0.71094 0.19397 0.21098 -0.10344 -0.07166 -0.02839 -0.08459 0.21607 0.09206 0.02403 0.22386 0.03352 0.03616 -0.06048 -0.01852 0.01083 -0.04337 0.01683 2.04335 1.05059 0.21544 -0.07258 0.76270 0.20585 0.21722 0.09128 0.03684 -0.14983 -0.06216 -0.16806 -0.01978 -0.01289 0.03568 0.33091 0.05471 0.05012 0.00492 -0.07687 -0.85245 -0.39251 0.41314 18.16161 -21.06604 -23.81742 7.73181 6.93401</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">13.28784 -3.29977 0.71831 9.88812 -0.05594 -1.81091 -0.22605 -0.12843 0.58988 0.49407 0.52502 -0.19294 -0.33099 -0.13822 -0.38413 0.19854 0.17893 0.28517 0.44357 0.07555 0.08987 -0.14277 -0.04754 -0.10067 -0.14215 0.02043 -5.07491 -5.41483 5.15195 -0.67890 7.34576 5.03212 -2.70384 -1.71851 0.32951 -6.66780 -2.62851 -5.15335 2.94407 0.34328 -0.45426 10.39375 1.15209 0.77519 -1.19945 -3.44364 0.22899 0.30529 0.25368 0.06921 0.07528 -0.03691 -0.02557 -0.01013 -0.03018 0.07710 0.03285 0.00857 0.07988 0.01196 0.01290 -0.02158 -0.00661 0.00386 -0.01548 0.00601 0.72912 0.37488 0.07687 -0.02590 0.27215 0.07345 0.07751 0.03257 0.01315 -0.05346 -0.02218 -0.05997 -0.00706 -0.00460 0.01273 0.11808 0.01952 0.01788 0.00176 -0.02743 -0.30417 -0.14006 0.14742 6.48051 -7.51689 -8.49865 2.75890 2.47423</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">12.42163 -3.08467 0.67148 9.24353 -0.05230 -1.69286 -0.21131 -0.12006 0.55142 0.46186 0.49079 -0.18036 -0.30942 -0.12921 -0.35909 0.18560 0.16726 0.26658 0.41465 0.07063 0.08401 -0.13347 -0.04444 -0.09411 -0.13289 0.01910 -4.74409 -5.06185 4.81610 -0.63465 6.86690 4.70408 -2.52758 -1.60648 0.30803 -6.23314 -2.45716 -4.81741 2.75215 0.32090 -0.42465 9.71620 1.07699 0.72465 -1.12126 -3.21915 0.21406 0.28539 0.23714 0.06470 0.07038 -0.03450 -0.02390 -0.00947 -0.02821 0.07207 0.03071 0.00802 0.07467 0.01118 0.01206 -0.02017 -0.00618 0.00361 -0.01447 0.00561 0.68159 0.35044 0.07186 -0.02421 0.25441 0.06866 0.07246 0.03045 0.01229 -0.04998 -0.02074 -0.05606 -0.00660 -0.00430 0.01190 0.11038 0.01825 0.01672 0.00164 -0.02564 -0.28435 -0.13093 0.13781 6.05806 -7.02687 -7.94464 2.57906 2.31294</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">-0.184518 -0.039985 -0.020884 -0.172323 -0.048672 -0.027816 0.000192 0.004301 0.001595 0.006850 0.009575 0.002211 -0.000590 -0.001581 0.000562 0.002656 0.000433 0.002589 0.001516 -0.000167 0.000844 0.000989 0.000705 0.001709 0.000332 0.001186 -0.065298 -0.009243 0.127041 0.012843 0.200201 0.132553 -0.027753 -0.003856 0.035814 -0.094715 -0.003614 -0.061371 0.089198 -0.002080 -0.002512 0.263246 -0.003830 -0.003296 -0.000597 -0.004414 0.001877 0.003055 0.002087 0.000356 0.001307 0.001265 0.000086 -0.000337 0.000546 0.000061 -0.001693 0.000549 -0.000063 -0.000049 0.000376 0.000251 -0.000163 0.000447 0.000158 0.000226 -0.002201 -0.002208 -0.001830 -0.001487 -0.000522 0.001440 -0.000993 -0.002318 -0.000564 -0.001277 -0.001987 -0.001359 -0.000471 -0.000754 -0.000380 0.001848 -0.000494 -0.000320 -0.000401 -0.000227 0.002837 0.001503 -0.006422 0.738664 0.028479 0.032150 -0.187624 -0.173525</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">-0.189130 -0.037447 -0.009675 -0.174995 -0.051454 -0.020242 -0.001209 -0.001833 0.005602 0.000252 -0.004696 -0.001742 -0.003124 -0.000287 -0.003170 0.001032 -0.000395 0.002656 0.004116 -0.000607 -0.000677 -0.000947 -0.001164 -0.000525 -0.000731 -0.000712 0.025209 -0.003713 -0.052350 -0.005038 -0.097111 -0.057801 0.014011 0.006606 -0.018164 0.048721 0.011256 0.026729 -0.042883 0.000583 0.003658 -0.125094 0.005471 -0.000891 -0.000846 -0.000542 0.000124 -0.000505 -0.000596 0.001418 -0.000903 -0.000142 -0.000111 -0.000782 -0.000244 -0.000241 -0.000480 0.000122 0.001157 -0.000075 0.000085 -0.000129 -0.000406 0.000032 0.000084 -0.000114 0.004081 0.004678 0.001652 0.002644 0.002765 0.000403 0.000356 -0.000898 0.000943 0.001302 0.001372 0.001496 0.000538 -0.000016 0.000735 -0.000272 0.000588 0.000760 0.000361 0.000582 0.000713 0.003618 0.029333 -0.387119 0.006892 0.005020 -0.181294 -0.160928</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.373648 0.077432 0.030559 0.347317 0.100127 0.048058 0.001017 -0.002468 -0.007197 -0.007102 -0.004878 -0.000469 0.003714 0.001868 0.002608 -0.003688 -0.000038 -0.005245 -0.005632 0.000775 -0.000167 -0.000042 0.000458 -0.001184 0.000399 -0.000474 0.040089 0.012956 -0.074690 -0.007805 -0.103090 -0.074752 0.013742 -0.002750 -0.017649 0.045995 -0.007642 0.034642 -0.046315 0.001496 -0.001146 -0.138153 -0.001640 0.004188 0.001443 0.004957 -0.002001 -0.002551 -0.001491 -0.001774 -0.000404 -0.001123 0.000025 0.001118 -0.000302 0.000180 0.002173 -0.000671 -0.001094 0.000124 -0.000461 -0.000122 0.000570 -0.000478 -0.000242 -0.000111 -0.001880 -0.002469 0.000178 -0.001158 -0.002242 -0.001842 0.000637 0.003215 -0.000379 -0.000025 0.000615 -0.000137 -0.000067 0.000770 -0.000356 -0.001576 -0.000094 -0.000440 0.000041 -0.000355 -0.003550 -0.005121 -0.022910 -0.351545 -0.035371 -0.037170 0.368918 0.334453</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">-0.001243 -0.000284 0.009679 0.008676 0.003564 0.002600 -0.002112 -0.000804 0.011044 0.008856 0.004211 -0.002882 -0.005097 -0.000388 -0.005113 0.005580 0.001369 0.005926 0.009096 -0.000005 -0.000171 -0.001976 0.000668 -0.000766 0.000155 -0.000524 -0.028439 -0.011447 0.073271 0.007419 0.078183 0.075279 -0.014618 -0.003578 0.016228 -0.041591 -0.006304 -0.024336 0.039573 -0.001264 -0.001342 0.118257 -0.002307 -0.001291 -0.002049 0.004097 -0.003907 -0.001342 -0.000625 -0.000799 -0.001697 -0.001901 -0.001427 -0.001461 -0.001420 -0.000926 -0.001756 -0.000803 0.000163 -0.000574 -0.000663 -0.001055 -0.000535 -0.000670 -0.000519 -0.000484 0.001841 -0.003801 0.000118 -0.000459 0.000933 -0.000499 -0.000237 -0.000298 -0.000336 -0.001312 -0.001121 -0.001138 -0.000326 0.000021 -0.000284 0.000284 -0.000467 -0.000388 -0.000107 -0.000406 -0.001168 -0.003464 0.026273 0.179364 0.035861 0.035319 -0.018141 -0.017649</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.054326 0.017905 -0.005818 0.046354 0.018194 0.008653 -0.003984 0.001075 -0.000207 0.003115 -0.000070 -0.000473 -0.003620 -0.003036 -0.002813 0.004464 0.003559 0.001983 0.000765 -0.001437 -0.000884 0.000255 0.001984 -0.000303 -0.001634 0.000665 -0.022992 0.002108 0.025505 0.002754 0.068641 0.054417 -0.008371 0.001398 0.011155 -0.030444 0.000141 -0.021933 0.030285 -0.001652 0.000326 0.089127 0.000260 -0.002173 -0.003099 0.004368 0.001186 -0.003428 0.001957 0.000471 -0.002606 -0.000545 0.000768 0.002656 0.000194 -0.001522 -0.003562 -0.000555 0.000752 0.000747 0.000138 -0.000866 -0.001112 -0.000305 0.000451 -0.000560 -0.001743 -0.001800 0.000503 0.000134 -0.000718 0.001705 0.000371 0.000793 0.000163 -0.000807 -0.001169 -0.000572 0.000131 0.000072 0.000100 0.000754 -0.000419 -0.000069 0.000097 -0.000179 0.003773 -0.000504 0.004383 0.274636 -0.012456 -0.013529 0.064107 0.041202</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">0.065324 0.010067 -0.013490 0.037972 0.020343 0.005003 0.001830 -0.000963 0.003605 0.003378 -0.003072 -0.000766 -0.001321 0.000895 -0.001627 0.002019 0.000281 0.002136 0.003217 0.000084 0.000087 -0.000560 -0.000610 0.000311 0.000558 -0.000347 0.003842 -0.010500 0.012018 0.007059 0.018421 0.021066 0.000480 -0.003934 0.004394 -0.013080 0.006362 -0.007041 0.010991 0.002259 -0.002484 0.018538 -0.002486 0.000607 0.008312 -0.021545 -0.001856 0.000357 -0.001536 0.000708 0.001716 0.000135 -0.001071 -0.002160 -0.000508 0.001129 0.003005 0.000409 0.000005 -0.000760 -0.000151 0.000419 0.000743 0.000195 -0.000377 0.000350 -0.005574 0.001273 -0.003061 -0.000600 0.002037 0.000151 -0.001741 -0.003871 -0.000855 0.000826 0.002988 0.000078 -0.000985 -0.001100 -0.000460 0.000730 0.000878 0.000064 -0.000659 0.000505 -0.000463 0.000541 0.012248 0.042577 -0.009062 -0.010907 0.048377 0.034146</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">0.532 0.8342 -0.1451 0.8415 -0.5399 -0.0187 0.0939 0.1121 0.9892</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2013 -0.1849 0.3862</vector3>
                     <vector3 dictRef="g:coupling.mhz">-27.01 -24.816 51.826</vector3>
                     <vector3 dictRef="g:coupling.g">-9.638 -8.855 18.493</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.01 -8.278 17.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.929 0.3311 -0.1654 -0.3402 0.9399 -0.0293 0.1458 0.0835 0.9858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0433 -0.0377 0.0809</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.807 -5.053 10.86</vector3>
                     <vector3 dictRef="g:coupling.g">-2.072 -1.803 3.875</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.937 -1.686 3.623</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">0.854 -0.5191 -0.0356 0.4986 0.7967 0.3415 -0.1489 -0.3094 0.9392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0265 -0.0094 0.0359</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.559 -1.262 4.821</vector3>
                     <vector3 dictRef="g:coupling.g">-1.27 -0.45 1.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.187 -0.421 1.608</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">-0.6618 0.7496 0.0042 0.7444 0.6578 -0.1146 0.0886 0.0727 0.9934</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1824 -0.1718 0.3542</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.482 -23.053 47.535</vector3>
                     <vector3 dictRef="g:coupling.g">-8.736 -8.226 16.962</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.166 -7.69 15.856</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3013 0.9493 -0.0894 0.946 0.2859 -0.1528 0.1195 0.1307 0.9842</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0545 -0.0505 0.105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.314 -6.781 14.095</vector3>
                     <vector3 dictRef="g:coupling.g">-2.61 -2.42 5.029</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.44 -2.262 4.702</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9693 -0.2274 -0.0938 0.2182 0.9709 -0.0989 0.1135 0.0754 0.9907</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0293 -0.0202 0.0494</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.927 -2.706 6.633</vector3>
                     <vector3 dictRef="g:coupling.g">-1.401 -0.966 2.367</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.31 -0.903 2.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7736 0.2487 0.5829 0.0478 0.8942 -0.445 -0.6319 0.3721 0.6799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0022 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.468 -0.3 0.768</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.107 0.274</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.1 0.256</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">-0.0596 0.5545 0.8301 0.215 0.8192 -0.5317 0.9748 -0.1468 0.1681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0014 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.428 -0.19 0.618</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.068 0.221</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.063 0.206</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5023 -0.5153 0.6944 -0.596 0.3755 0.7098 0.6265 0.7704 0.1185</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0051 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.345 -0.687 2.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.48 -0.245 0.725</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.449 -0.229 0.678</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0482 -0.4044 0.9133 -0.6018 0.718 0.3497 0.7972 0.5665 0.2088</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -0.0055 0.014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.132 -0.742 1.873</vector3>
                     <vector3 dictRef="g:coupling.g">-0.404 -0.265 0.668</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.377 -0.247 0.625</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1714 0.7408 0.6495 0.2201 -0.6138 0.7582 0.9603 0.2729 -0.0579</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0084 -0.0024 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.122 -0.324 1.446</vector3>
                     <vector3 dictRef="g:coupling.g">-0.4 -0.115 0.516</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.374 -0.108 0.482</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">0.4492 0.8477 0.2821 -0.1182 -0.2566 0.9593 0.8856 -0.4643 -0.015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -2.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.473 -0.028 0.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.01 0.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.009 0.167</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.63 0.7261 0.2754 -0.5082 0.6537 -0.5607 -0.5872 0.2133 0.7809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 0.002 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.08 0.265 0.815</vector3>
                     <vector3 dictRef="g:coupling.g">-0.385 0.094 0.291</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.36 0.088 0.272</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8608 -0.0392 0.5074 0.1485 0.973 -0.1767 -0.4867 0.2275 0.8434</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -5.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.789 -0.271 2.06</vector3>
                     <vector3 dictRef="g:coupling.g">-0.638 -0.097 0.735</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.597 -0.09 0.687</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">0.5767 0.7671 0.2809 0.3614 -0.548 0.7544 0.7327 -0.3335 -0.5933</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 0.0024 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.021 0.328 0.693</vector3>
                     <vector3 dictRef="g:coupling.g">-0.364 0.117 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.341 0.109 0.231</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">-0.5356 0.1849 0.824 -0.4185 0.7893 -0.4492 0.7334 0.5855 0.3454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0031 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.824 -0.413 1.236</vector3>
                     <vector3 dictRef="g:coupling.g">-0.294 -0.147 0.441</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.275 -0.138 0.412</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6914 -0.2392 -0.6817 -0.0245 0.9353 -0.3531 0.722 0.2608 0.6408</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -5.0E-4 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.894 -0.286 2.18</vector3>
                     <vector3 dictRef="g:coupling.g">-0.676 -0.102 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.632 -0.096 0.727</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1124 -0.1679 0.9794 0.7151 -0.698 -0.0376 0.6899 0.6961 0.1985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0033 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.784 -0.443 1.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 -0.158 0.438</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.148 0.409</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">0.4925 -0.5582 0.6677 -0.5933 0.346 0.7268 0.6367 0.7541 0.1608</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0047 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.041 -0.634 1.675</vector3>
                     <vector3 dictRef="g:coupling.g">-0.371 -0.226 0.598</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.347 -0.211 0.559</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8065 -0.0749 0.5864 0.0778 0.9968 0.0204 -0.5861 0.0291 0.8097</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.646 -0.323 0.97</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.115 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.108 0.323</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">0.3095 0.8755 0.3712 0.4026 -0.4743 0.7829 0.8615 -0.0928 -0.4992</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.374 -0.36 0.734</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.128 0.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.12 0.245</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5071 0.8474 0.1575 -0.2642 -0.0211 0.9642 0.8204 -0.5306 0.2132</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -1.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.3 -0.013 0.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.005 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.004 0.104</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5222 0.6586 0.5418 0.4381 0.7522 -0.4921 0.7316 0.0196 0.6814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -4.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.171 -0.2 1.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.418 -0.072 0.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.391 -0.067 0.458</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-7.0E-4 -0.37 0.929 0.3252 0.8785 0.3501 0.9456 -0.3024 -0.1197</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -7.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.698 -0.365 1.063</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.13 0.379</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.122 0.355</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5796 -0.5206 0.627 0.443 0.847 0.2938 -0.684 0.1075 0.7215</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -5.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.84 -0.243 1.084</vector3>
                     <vector3 dictRef="g:coupling.g">-0.3 -0.087 0.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.28 -0.081 0.361</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0339 0.835 0.5491 -0.4224 -0.486 0.7651 0.9058 -0.2579 0.3363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -6.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.331 0.844</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.118 0.301</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.11 0.282</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.95 0.2569 0.1777 -0.1357 0.8518 -0.5061 -0.2813 0.4566 0.844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0773 0.0275 0.0498</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.372 3.685 6.687</vector3>
                     <vector3 dictRef="g:coupling.g">-3.701 1.315 2.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.46 1.229 2.231</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">0.732 0.6602 0.1682 0.6318 -0.5656 -0.5299 0.2547 -0.4942 0.8312</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0191 -8.0E-4 0.0198</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.561 -0.102 2.663</vector3>
                     <vector3 dictRef="g:coupling.g">-0.914 -0.037 0.95</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.854 -0.034 0.888</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">-0.1691 0.7159 -0.6774 -0.313 0.6127 0.7257 0.9346 0.3347 0.1205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.081 -0.0755 0.1566</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.873 -10.137 21.01</vector3>
                     <vector3 dictRef="g:coupling.g">-3.88 -3.617 7.497</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.627 -3.381 7.008</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1119 -0.6745 0.7298 -0.4182 0.6342 0.6503 0.9014 0.378 0.2111</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0139 -0.0027 0.0166</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.866 -0.361 2.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.666 -0.129 0.795</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.622 -0.12 0.743</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0536 -0.5263 0.8486 -0.3082 0.817 0.4873 0.9498 0.2354 0.206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1189 -0.1156 0.2345</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.949 -15.514 31.463</vector3>
                     <vector3 dictRef="g:coupling.g">-5.691 -5.536 11.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.32 -5.175 10.495</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0874 -0.4015 0.9117 -0.3851 0.8576 0.3408 0.9187 0.3213 0.2296</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0892 -0.0832 0.1725</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.976 -11.169 23.145</vector3>
                     <vector3 dictRef="g:coupling.g">-4.273 -3.985 8.259</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.995 -3.726 7.72</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">0.9436 0.2877 0.1637 0.0066 -0.5109 0.8596 -0.331 0.8101 0.484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0337 0.0134 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.517 1.797 2.72</vector3>
                     <vector3 dictRef="g:coupling.g">-1.612 0.641 0.971</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.507 0.599 0.907</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">0.9541 0.2286 -0.1935 0.0988 0.3698 0.9238 -0.2828 0.9005 -0.3303</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.0042 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.666 -2.228 4.894</vector3>
                     <vector3 dictRef="g:coupling.g">-0.951 -0.795 1.746</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.889 -0.743 1.632</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1843 0.9155 -0.3577 -0.2727 0.3021 0.9134 0.9443 0.2659 0.194</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0231 -0.0195 0.0427</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.106 -2.62 5.727</vector3>
                     <vector3 dictRef="g:coupling.g">-1.108 -0.935 2.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.036 -0.874 1.91</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">0.9442 0.2597 0.2026 -0.2924 0.378 0.8784 -0.1516 0.8886 -0.4329</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1127 0.0505 0.0622</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.121 6.777 8.345</vector3>
                     <vector3 dictRef="g:coupling.g">-5.396 2.418 2.978</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.044 2.26 2.783</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">-0.3538 -0.3579 0.8641 0.8836 0.1749 0.4343 -0.3066 0.9172 0.2544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0103 -0.0048 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.514 -2.557 8.072</vector3>
                     <vector3 dictRef="g:coupling.g">-1.968 -0.912 2.88</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.839 -0.853 2.692</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9461 0.2467 0.2097 -0.286 0.9404 0.1841 -0.1518 -0.2342 0.9603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0726 0.0328 0.0398</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.739 4.395 5.344</vector3>
                     <vector3 dictRef="g:coupling.g">-3.475 1.568 1.907</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.249 1.466 1.783</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0767 0.768 -0.6359 -0.3255 0.5835 0.744 0.9424 0.2641 0.2052</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0559 -0.0509 0.1069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.506 -6.837 14.343</vector3>
                     <vector3 dictRef="g:coupling.g">-2.678 -2.439 5.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.504 -2.28 4.784</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9462 0.1707 0.2748 0.0384 0.7842 -0.6193 -0.3212 0.5965 0.7355</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0013 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.487 -0.673 2.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.531 -0.24 0.771</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.496 -0.225 0.721</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">0.93 0.2823 0.2355 -0.3208 0.31 0.895 -0.1796 0.9078 -0.3789</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0021 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.513 -1.133 2.647</vector3>
                     <vector3 dictRef="g:coupling.g">-0.54 -0.404 0.944</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.505 -0.378 0.883</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3265 0.6974 0.638 0.0302 -0.667 0.7445 0.9447 0.2623 0.1967</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1635 -0.1511 0.3146</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.94 -20.282 42.222</vector3>
                     <vector3 dictRef="g:coupling.g">-7.829 -7.237 15.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.318 -6.765 14.084</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">0.9555 0.2587 0.1421 -0.2063 0.2412 0.9483 -0.211 0.9354 -0.2838</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0023 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.356 -1.243 3.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.841 -0.443 1.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.786 -0.415 1.2</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9238 0.3166 0.2153 -0.2656 0.935 -0.2352 -0.2758 0.1601 0.9478</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -7.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.265 -0.361 2.626</vector3>
                     <vector3 dictRef="g:coupling.g">-0.808 -0.129 0.937</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.756 -0.121 0.876</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">-0.0729 0.7412 -0.6673 0.9414 0.2721 0.1994 -0.3293 0.6137 0.7176</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0018 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.337 -0.985 5.321</vector3>
                     <vector3 dictRef="g:coupling.g">-1.547 -0.351 1.899</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.447 -0.328 1.775</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">-0.3281 0.7063 0.6273 0.9444 0.2598 0.2014 0.0207 -0.6586 0.7522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0216 -0.0024 0.0239</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.516 -1.257 12.773</vector3>
                     <vector3 dictRef="g:coupling.g">-4.109 -0.448 4.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.841 -0.419 4.26</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">0.3942 0.7176 0.5741 -0.5471 -0.3186 0.774 0.7384 -0.6192 0.267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0021 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.471 -0.278 0.749</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.099 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.093 0.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4373 0.0725 0.8964 0.1857 0.968 -0.1688 0.8799 -0.2403 -0.4099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -8.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.563 -0.111 0.673</vector3>
                     <vector3 dictRef="g:coupling.g">-0.201 -0.039 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.188 -0.037 0.225</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2665 0.4724 0.8402 0.4651 0.8265 -0.3172 0.8442 -0.3063 0.4399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -4.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.399 -0.048 0.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.017 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.016 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2603 -0.2474 0.9333 0.865 0.3697 0.3392 -0.4289 0.8956 0.1178</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 2.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.281 0.027 0.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 0.01 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 0.009 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3162 -0.5115 0.799 0.6169 0.7507 0.2364 0.7207 -0.4182 -0.5529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0018 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.34 -0.236 0.576</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.084 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.079 0.192</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">0.5528 0.6916 0.4648 -0.1654 -0.4556 0.8747 0.8167 -0.5604 -0.1375</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0011 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.211 -0.146 0.357</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 -0.052 0.127</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 -0.049 0.119</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">0.5719 0.779 0.2572 -0.5581 0.1397 0.8179 -0.6012 0.6113 -0.5147</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -7.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.203 -0.091 0.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.033 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.031 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">-0.6447 0.3331 0.688 0.546 0.8306 0.1095 0.535 -0.4462 0.7174</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.289 -1.081 2.371</vector3>
                     <vector3 dictRef="g:coupling.g">-0.46 -0.386 0.846</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.43 -0.361 0.791</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">0.5495 0.7912 0.2686 -0.3402 -0.0818 0.9368 0.7631 -0.6061 0.2242</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.044 0.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.016 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.015 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.625 -0.2238 0.7479 0.5014 0.8493 -0.1649 -0.5983 0.478 0.643</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.192 -0.135 0.327</vector3>
                     <vector3 dictRef="g:coupling.g">-0.068 -0.048 0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.045 0.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8559 -0.0152 0.5169 0.2525 0.8846 -0.392 -0.4513 0.4661 0.761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0023 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.034 -1.234 3.269</vector3>
                     <vector3 dictRef="g:coupling.g">-0.726 -0.44 1.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.679 -0.412 1.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2701 -0.1672 0.9482 0.5993 0.8 -0.0297 0.7536 -0.5763 -0.3163</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.066 0.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.024 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.022 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.468 0.0271 0.8833 0.8686 -0.1702 0.4654 0.163 0.985 0.0561</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 3.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 0.041 0.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 0.015 0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 0.014 0.053</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3697 0.5307 0.7627 0.7529 0.6521 -0.0888 0.5445 -0.5414 0.6406</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.409 -0.338 0.747</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.121 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.113 0.249</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">0.1951 0.442 0.8755 0.6087 0.6454 -0.4615 0.7691 -0.6229 0.1432</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.271 -0.23 0.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.082 0.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.077 0.167</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7058 0.6083 0.363 0.0947 -0.5888 0.8027 0.702 -0.5322 -0.4732</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -5.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.148 -0.071 0.219</vector3>
                     <vector3 dictRef="g:coupling.g">-0.053 -0.025 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.049 -0.024 0.073</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">0.8078 -0.0103 0.5894 0.2371 0.9211 -0.3088 -0.5397 0.3892 0.7465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.516 -0.423 0.94</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.151 0.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.141 0.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3074 0.0339 0.951 0.5379 0.8182 -0.2031 0.785 -0.5739 -0.2333</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.304 -0.244 0.548</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.087 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.081 0.183</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">-0.4511 0.1559 0.8787 0.5987 0.7831 0.1684 0.6618 -0.6021 0.4466</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.21 0.498</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.075 0.178</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.07 0.166</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">0.6253 0.0753 0.7768 0.3355 0.8728 -0.3546 0.7046 -0.4823 -0.5205</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.282 -0.236 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.084 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.079 0.173</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">0.2024 0.4693 0.8596 0.9505 -0.3055 -0.057 0.2358 0.8285 -0.5079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0027 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.716 -0.361 1.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.255 -0.129 0.384</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.239 -0.12 0.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8086 0.2588 0.5283 -0.4154 -0.3847 0.8243 -0.4166 0.886 0.2035</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0022 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.617 -0.289 0.907</vector3>
                     <vector3 dictRef="g:coupling.g">-0.22 -0.103 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.206 -0.097 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.552 0.5015 0.6662 0.833 0.3674 0.4137 -0.0373 0.7833 -0.6206</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.341 -0.205 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.073 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.068 0.182</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9733 0.0755 -0.2168 0.2014 0.173 0.9641 -0.1103 0.982 -0.1531</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0012 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.208 -0.166 0.374</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.059 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.055 0.125</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3392 -0.3448 0.8752 0.9272 -0.0347 -0.373 0.159 0.938 0.3079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -3.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.036 0.482</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.013 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.012 0.161</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">-0.3976 -0.1117 0.9108 0.1535 0.9705 0.186 0.9047 -0.2137 0.3687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 4.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.35 0.047 0.302</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 0.017 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 0.016 0.101</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">-0.3175 0.67 0.6711 0.9392 0.3196 0.1253 0.1305 -0.6701 0.7307</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.137 0.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.049 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.046 0.103</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">-0.1764 0.8349 0.5213 0.9788 0.2049 0.0031 0.1043 -0.5108 0.8533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0024 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.735 -1.269 3.003</vector3>
                     <vector3 dictRef="g:coupling.g">-0.619 -0.453 1.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.579 -0.423 1.002</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">0.0105 0.4423 0.8968 0.9829 0.1602 -0.0905 -0.1836 0.8824 -0.4331</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.107 -0.085 0.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.038 -0.03 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.028 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9172 0.3063 0.2548 -0.0809 -0.4831 0.8718 -0.3901 0.8203 0.4183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -4.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.055 0.315</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.02 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.018 0.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9251 -0.0249 0.3789 0.2904 0.6893 -0.6637 -0.2446 0.724 0.6449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.299 -1.055 2.354</vector3>
                     <vector3 dictRef="g:coupling.g">-0.464 -0.376 0.84</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.433 -0.352 0.785</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">0.9119 0.2984 0.2817 -0.223 -0.216 0.9506 -0.3445 0.9297 0.1304</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.256 -0.003 0.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.001 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.001 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2868 0.6061 0.7418 0.9398 -0.0279 -0.3406 -0.1857 0.7949 -0.5777</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.068 0.178</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.024 0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.023 0.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5973 0.6489 0.4714 0.8018 0.4979 0.3305 0.0202 -0.5754 0.8177</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.445 -0.38 0.825</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.135 0.294</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.127 0.275</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">0.0502 0.3525 0.9345 0.9747 0.1867 -0.1227 -0.2177 0.917 -0.3342</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.238 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.085 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.08 0.173</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">-0.1533 -0.3647 0.9184 -0.2569 0.9122 0.3193 0.9542 0.187 0.2335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -1.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.267 -0.013 0.28</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.005 0.1</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.004 0.093</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">0.6808 -0.2173 0.6994 0.662 0.5911 -0.4607 -0.3133 0.7768 0.5463</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.413 -0.33 0.744</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.118 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.11 0.248</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">0.6873 0.1776 0.7044 -0.6577 -0.2594 0.7072 -0.3083 0.9493 0.0615</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.262 -0.213 0.475</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.076 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.071 0.158</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">-0.153 0.5981 0.7867 0.982 0.1809 0.0535 -0.1103 0.7807 -0.6151</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.256 -0.222 0.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.079 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.074 0.159</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0051 -0.3985 0.9171 0.9373 0.3216 0.1346 -0.3486 0.8589 0.3751</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.307 -0.209 0.516</vector3>
                     <vector3 dictRef="g:coupling.g">-0.11 -0.075 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.07 0.172</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">-0.4221 -0.0122 0.9065 0.2521 0.9589 0.1303 0.8708 -0.2835 0.4017</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 3.0E-4 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.204 0.013 0.191</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 0.005 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 0.004 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</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">0.0547 -0.0399 0.9977 0.8023 0.5965 -0.0202 -0.5944 0.8016 0.0646</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0011 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.199 -0.041 0.24</vector3>
                     <vector3 dictRef="g:coupling.g">-0.071 -0.015 0.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.014 0.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</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">0.1922 -0.2986 0.9348 0.8695 -0.3899 -0.3033 0.455 0.8711 0.1847</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0259 -0.0197 0.0457</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.0 -0.761 1.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.357 -0.272 0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.333 -0.254 0.587</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</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">-0.2353 0.0284 0.9715 -0.1388 0.9883 -0.0625 0.962 0.1495 0.2286</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4168 -0.415 0.8318</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.076 -16.006 32.081</vector3>
                     <vector3 dictRef="g:coupling.g">-5.736 -5.711 11.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.362 -5.339 10.701</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</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">0.1362 0.0905 0.9865 -0.5952 0.8036 0.0084 0.792 0.5883 -0.1633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0379 -0.0198 0.0577</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.089 -2.652 7.741</vector3>
                     <vector3 dictRef="g:coupling.g">-1.816 -0.946 2.762</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.697 -0.885 2.582</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">0.11 0.1506 0.9825 -0.5766 0.8148 -0.0603 0.8096 0.5599 -0.1764</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0404 -0.0192 0.0595</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.415 -2.572 7.988</vector3>
                     <vector3 dictRef="g:coupling.g">-1.932 -0.918 2.85</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.806 -0.858 2.664</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">92</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.766 0.6282 -0.1364 -0.6335 0.7737 0.0059 0.1093 0.0819 0.9906</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2139 -0.1661 0.38</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.25 -6.405 14.655</vector3>
                     <vector3 dictRef="g:coupling.g">-2.944 -2.285 5.229</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.752 -2.136 4.888</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /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">PT237615.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  5 03:11:03 2025</scalar>
               </property>
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2.23705 2.24217 2.24406 2.24629 2.24749 2.24826 2.25355 2.25764 2.26152 2.26214 2.26760 2.27015 2.27425 2.27801 2.28053 2.28621 2.29023 2.29635 2.29787 2.30089 2.30196 2.30372 2.31376 2.31414 2.31866 2.32203 2.32498 2.33275 2.33340 2.33747 2.34487 2.34650 2.34989 2.35564 2.36352 2.36602 2.36896 2.37248 2.37315 2.37409 2.37939 2.38097 2.38237 2.38472 2.38811 2.39091 2.39223 2.39656 2.39853 2.40121 2.40378 2.40445 2.40892 2.41466 2.42242 2.42449 2.43143 2.43400 2.43951 2.44303 2.45841 2.46293 2.47257 2.47457 2.47507 2.48586 2.48783 2.48798 2.48948 2.49222 2.49336 2.49688 2.49860 2.50237 2.52027 2.53420 2.53793 2.55592 2.55753 2.56317 2.57791 2.58362 2.58687 2.59085 2.60185 2.61347 2.62663 2.63073 2.64293 2.64618 2.65127 2.65575 2.65861 2.66804 2.67488 2.68447 2.68715 2.68942 2.69561 2.69784 2.70040 2.70271 2.71111 2.71337 2.71495 2.71774 2.72650 2.72941 2.74204 2.75107 2.76779 2.77199 2.77417 2.77824 2.79021 2.79496 2.79731 2.79925 2.80156 2.80611 2.81255 2.81512 2.81873 2.81954 2.82118 2.82295 2.82331 2.82479 2.83350 2.83724 2.83790 2.84010 2.84110 2.84227 2.84832 2.85026 2.87079 2.87427 2.87731 2.88233 2.88635 2.89209 2.89354 2.90129 2.92664 2.93316 2.94371 2.95215 2.96434 2.96802 2.96951 2.97596 2.97778 2.98649 2.99833 3.01575 3.02812 3.03648 3.04173 3.05613 3.05788 3.06350 3.07097 3.08457 3.08637 3.09881 3.10802 3.12048 3.12313 3.12592 3.12796 3.12899 3.14943 3.15551 3.17478 3.17792 3.18335 3.19110 3.19447 3.19804 3.20585 3.20789 3.20964 3.21429 3.22819 3.27270 3.32999 3.33591 3.35876 3.37593 3.37923 3.41656 3.42018 3.43802 3.46524 3.47780 3.48537 3.48833 3.53473 3.54754 3.61099 3.62952 3.65284 3.65886 3.66461 3.76045 3.76578 3.79125 3.79517 3.79671</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.41402539e+00 -6.85758598e+00 8.72940499e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.96663992e+02 -9.74897258e+01 1.03539972e+03 -2.33397144e+02 -1.91725872e+02 1.43378576e+03</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">-3.0464 -0.7549 -0.0009 0.0008 0.0010 6.8325 15.3185 17.5068 22.0506</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"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="276">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="276">15.0145 17.2773 21.9469 22.6862 26.7733 27.8538 35.2634 51.3341 51.7396 57.3384 60.4205 69.8687 74.0723 104.1591 113.3124 115.0010 116.1221 119.0956 121.5189 125.3966 128.6814 132.0017 138.6318 142.9947 152.8533 159.2420 187.6182 189.4583 209.6260 212.0083 215.3981 224.2433 241.1773 265.7014 269.5327 280.8242 290.9845 302.4333 306.7968 308.9042 309.5957 321.7218 380.1242 396.8900 402.8288 412.0998 420.3815 428.9419 435.8770 440.6383 443.4494 444.8198 447.5677 452.1585 454.0553 454.6797 457.3571 463.8086 475.4582 478.4789 479.4419 484.0433 489.7247 513.1590 537.0882 539.5699 539.7273 561.0341 564.1369 575.9859 595.3039 598.2100 598.8470 599.2043 601.6934 602.6372 606.2414 611.9527 617.3013 622.8952 630.3550 630.9066 631.9348 649.1049 659.6618 667.0514 689.0937 692.1854 727.0616 737.8927 745.4393 754.2213 762.8941 764.1229 766.3090 769.7589 772.0120 773.3566 776.9496 779.7416 780.1490 783.2721 784.3128 786.2874 795.3185 797.9005 799.4989 808.1103 812.5817 821.5633 825.1614 828.6038 831.5842 834.5130 875.0721 895.7780 904.2104 906.5893 907.8427 910.0976 921.1294 925.8981 927.5020 932.2282 940.5975 947.4092 948.4379 950.3313 987.1623 993.5481 994.7957 996.8201 1002.6687 1003.6195 1007.7614 1011.8818 1012.5216 1026.5311 1027.6906 1028.1597 1028.6867 1029.0289 1032.2182 1034.9899 1037.3920 1037.7682 1040.0009 1042.6697 1044.5234 1047.7950 1049.5183 1050.8108 1053.6874 1054.4816 1056.8375 1058.9916 1059.9874 1062.8951 1100.3577 1104.2724 1129.2393 1135.3256 1139.3668 1141.6339 1142.1823 1143.4309 1150.7494 1153.4809 1159.8600 1162.5355 1164.5833 1165.3149 1166.0516 1167.9661 1170.9856 1192.9405 1225.0106 1238.0302 1248.6865 1259.7956 1267.4099 1267.9801 1268.9465 1282.2299 1296.3251 1313.2583 1323.4210 1325.6983 1334.0231 1341.1530 1343.3614 1345.2755 1346.9514 1350.1534 1352.0312 1370.7748 1384.0182 1387.4078 1390.1172 1394.2949 1405.1060 1406.7059 1410.7143 1416.0223 1430.2734 1441.2455 1460.4604 1464.7046 1468.1214 1493.8512 1497.7872 1498.1258 1498.8760 1500.7313 1507.0222 1509.2923 1516.8811 1531.3448 1532.8459 1534.3702 1543.2275 1544.7790 1549.2296 1551.6913 1588.1418 1597.4803 1638.9435 1662.1969 1662.5109 1662.8538 1666.8991 1667.9022 1668.2339 1672.6425 1687.0805 1688.2917 1688.8255 1697.6701 1706.9965 1714.8548 1715.5300 1718.9788 2267.4277 2315.4481 3204.5597 3205.0060 3205.2287 3206.0268 3208.2175 3208.2649 3211.8342 3212.7928 3213.8785 3214.1890 3215.9452 3216.4082 3220.3367 3221.5272 3224.5760 3224.8083 3225.6438 3225.9935 3226.3516 3227.1768 3228.4164 3228.5464 3232.4083 3233.7895 3233.9267 3237.5021 3238.9669 3241.2199 3242.7104 3244.6815 3248.3709 3255.0284</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="276">5.9802 6.1349 5.7847 5.7630 5.7099 5.7189 5.7037 8.1148 6.0348 5.4834 6.1342 6.0470 10.2783 7.4895 6.3261 5.4463 4.5743 7.4274 7.5358 4.7798 5.2922 4.8648 5.8493 7.0635 3.8800 3.8117 3.8845 3.8844 5.7224 5.2289 6.2108 5.1779 8.1048 5.1682 5.4317 8.1304 4.8950 4.5650 4.9744 5.9453 5.1571 6.6086 9.3700 7.0447 7.2250 7.9414 5.0765 6.8099 5.7022 5.0797 5.5568 5.8347 3.3386 3.3817 3.3792 5.2366 4.0034 7.5074 3.0448 6.1664 5.5798 3.7458 3.2963 10.8039 5.1485 5.4785 5.4830 6.0838 3.6768 7.4653 4.0693 3.5057 3.9691 3.5551 5.1599 3.6728 5.4710 6.6539 6.2092 6.3871 6.9444 6.9590 6.8765 6.8399 7.4584 7.5318 7.1064 6.9003 7.8341 5.7539 1.8632 5.4808 3.9889 1.7637 4.7889 5.7326 1.6682 1.5705 1.3748 1.3878 1.3960 2.1257 4.4389 1.6134 2.9284 2.8102 3.0464 3.3397 5.4350 4.6142 2.6546 5.4856 2.7562 2.7798 7.1448 1.4757 1.5174 1.4120 1.4267 1.6135 1.6935 2.7172 1.4896 5.7599 1.8934 6.7813 6.9742 5.0765 1.3821 1.3851 1.3847 1.3743 1.4096 1.3871 1.3894 1.4729 5.9335 1.3516 6.8004 6.2932 5.6180 1.3331 1.3526 1.3388 1.8017 1.3963 1.4748 1.5472 1.6037 2.0120 2.1264 1.9439 1.7811 1.7512 3.1777 1.7689 2.5679 1.5079 3.0474 3.2923 1.5532 1.4594 1.3223 1.3487 1.3408 1.3662 1.4430 1.3171 1.1387 1.2316 1.0875 1.1347 1.0978 1.1090 1.3175 1.4534 2.4104 2.6162 2.4920 2.4374 2.1486 2.1980 2.2226 2.2192 2.6881 2.9401 2.2031 1.8927 2.7263 2.1418 2.1938 2.5462 2.2856 2.1946 2.2694 3.7944 5.0952 5.3787 6.4419 7.3498 7.1540 6.5679 6.2744 6.0544 4.8743 5.3424 3.9284 4.0944 4.0130 3.0586 2.7499 2.7167 2.6702 2.9639 3.2964 4.2115 4.4954 3.6431 3.7247 3.7686 4.0213 4.0432 4.2027 4.4758 10.3907 5.8924 6.7710 7.0544 7.0400 7.0407 7.6877 7.6644 7.6785 7.0193 7.4690 7.4555 7.4212 8.3846 10.3426 7.9149 7.8750 8.1796 12.6728 12.6488 1.0875 1.0875 1.0877 1.0878 1.0877 1.0878 1.0917 1.0917 1.0929 1.0931 1.0924 1.0923 1.0968 1.0968 1.0988 1.0893 1.0990 1.0981 1.0973 1.1005 1.0999 1.0899 1.0991 1.0944 1.0974 1.0924 1.0964 1.0990 1.0974 1.0956 1.1008 1.0966</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,39,42,79,82,59,62,13,16,33,36,73,76,53,56,15,18,35,38,75,78,55,58,9,11,29,31,69,71,49,51,91,92,10,12,30,32,70,72,50,52,4,1,7,8,27,28,67,68,47,48,3,2,5,6,94,93,89,90,87,88/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.1,58.1/rA:94nC3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHNNNNC2C2N1N1/rB:s1;s2;s3;s4;s1s5;;;s7;s7;s8;s8s10;s9;s9;s10;s11;s11;s12;s13s15;s13;s15;s16s18;s16;s18;s19;s22;;;s27;s27;s28;s28s30;s29;s29;s30;s31;s31;s32;s33s35;s33;s35;s36s38;s36;s38;s39;s42;;;s47;s47;s48;s48s50;s49;s49;s50;s51;s51;s52;s53s55;s53;s55;s56s58;s56;s58;s59;s62;;;s67;s67;s68;s68s70;s69;s69;s70;s71;s71;s72;s73s75;s73;s75;s76s78;s76;s78;s79;s82;s5s67s68;s6s47s48;s3s7s8;s2s27s28;s4;s1;s92;s91;/rC:-.0068,1.2395,.6863;1.2136,.6033,.2704;1.2187,-.5282,-.5148;-.0138,-1.1171,-.9331;-1.2471,-.5239,-.4818;-1.2426,.6131,.3013;2.9506,-2.3047,-.3748;3.4632,-.4808,-1.611;2.3056,-3.2663,.4076;4.3183,-2.4112,-.7089;3.4108,.6983,-2.3564;4.6478,-1.2395,-1.5008;3.0638,-4.3436,.854;1.2497,-3.1725,.6679;5.0616,-3.5025,-.247;4.5899,1.1363,-2.9525;2.4766,1.2502,-2.4722;5.8205,-.7848,-2.1136;4.4274,-4.4633,.534;2.5865,-5.1112,1.4673;6.122,-3.5925,-.493;5.7858,.4096,-2.8273;4.5798,2.0621,-3.5326;6.7453,-1.3602,-2.0314;4.9927,-5.3215,.9037;6.6938,.7815,-3.307;3.3553,.4703,1.5603;3.0124,2.3022,.2848;3.1568,-.7018,2.2759;4.5535,1.2092,1.6188;2.4588,3.2753,-.5761;4.3405,2.4028,.8023;4.2377,-1.1709,3.0343;2.2015,-1.2262,2.2581;5.6125,.7359,2.3735;3.2597,4.3562,-.898;1.4473,3.1708,-.9708;5.123,3.4839,.4552;5.4438,-.4741,3.0732;4.1261,-2.0964,3.602;6.5537,1.2855,2.4291;4.5701,4.4609,-.3945;2.8747,5.1353,-1.5573;6.1463,3.5813,.8208;6.2714,-.865,3.6681;5.1784,5.3227,-.6764;-3.4002,.561,1.5554;-2.986,2.3911,.2965;-3.2971,-.6351,2.2683;-4.5701,1.3502,1.594;-2.4109,3.3501,-.5416;-4.3025,2.5273,.7876;-4.4089,-1.0526,2.9919;-2.3778,-1.2215,2.2548;-5.6767,.9137,2.3319;-3.1861,4.4533,-.8834;-1.3965,3.2325,-.9274;-5.064,3.646,.4309;-5.5917,-.2926,3.0195;-4.3581,-1.9904,3.5504;-6.5895,1.5129,2.365;-4.4997,4.6039,-.4049;-2.763,5.2178,-1.5394;-6.086,3.7584,.8001;-6.4479,-.6507,3.5954;-5.0804,5.4825,-.6945;-2.8984,-2.3752,-.3493;-3.5059,-.5629,-1.5551;-2.2086,-3.3081,.4297;-4.2473,-2.5678,-.7172;-3.5215,.6343,-2.2734;-4.6388,-1.4029,-1.4894;-2.9008,-4.4441,.8361;-1.1686,-3.1478,.7203;-4.9241,-3.7183,-.297;-4.7125,1.0018,-2.8903;-2.6311,1.2593,-2.3463;-5.8267,-1.0165,-2.1209;-4.2448,-4.6516,.4791;-2.3862,-5.1895,1.4471;-5.9701,-3.8743,-.571;-5.8588,.1917,-2.8098;-4.7536,1.9395,-3.4499;-6.7111,-1.6559,-2.072;-4.7582,-5.5546,.8167;-6.7794,.5111,-3.3033;-2.4589,-1.1489,-.848;-2.4503,1.1884,.754;2.443,-1.1178,-.9046;2.4554,1.1373,.7132;-.0175,-2.2047,-1.8276;.0067,2.3495,1.5487;.0303,3.282,2.2501;-.0167,-3.1166,-2.5543;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=4CzIPN_triplet.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 14 14 14 14 12 12 14 14</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 2 2 2 2 0 0 2 2</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000</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:  "4CzIPN_triplet.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">2712</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">2370</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">2370</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">3706</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2712</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">8832.4893079469</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">-0.1165454241</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C56H32N6(3)</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">0.0739412 0.0369652 0.0310165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  2560  2560  2560  2560  2560 MxSgAt=    94 MxSgA2=    94.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-2480.55559062113</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.86123733302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305646711889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80273799233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.941500659308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80466242499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001924432661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80479768747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135262480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80484416992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046482448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80484734553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003175610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80484870043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001354905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80484928951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000589072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80484971268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000423172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485004488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485025471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485039010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485046634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485051033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485052815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485053937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485054488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485054584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485054649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485054676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2481.80485054665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000111</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">-2481.80485055</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0543</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.468146277371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.342697007328e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.644661328156e+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=  7527202816 LenX=  7512424966 LenY=  7505067310</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">2.0543</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">C C C C C C C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H N N N N C C N N</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">13 13 13 13 13 13 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 14 14 14 14 13 13 14 14</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.02491 -0.01733 0.00172 0.01479 -0.00727 -0.00952 -0.00055 -0.00035 0.00120 0.00088 0.00175 -0.00047 -0.00063 -0.00016 -0.00088 0.00016 0.00028 0.00040 0.00075 0.00009 0.00011 -0.00037 -0.00006 -0.00012 -0.00016 0.00002 -0.01371 -0.01950 0.00834 -0.00385 0.01154 0.00718 -0.00755 -0.00208 -0.00170 -0.01730 -0.00328 -0.01461 0.00363 0.00038 -0.00057 0.01747 0.00138 0.00097 -0.00144 -0.00430 0.00096 0.00115 0.00094 0.00015 0.00029 -0.00013 -0.00006 -0.00001 -0.00006 0.00033 0.00004 0.00003 0.00022 0.00001 0.00002 -0.00007 -0.00001 0.00000 -0.00002 0.00001 0.00259 0.00141 0.00028 -0.00010 0.00093 0.00009 0.00035 0.00004 0.00006 -0.00013 -0.00003 -0.00014 -0.00004 -0.00001 0.00002 0.00028 0.00002 0.00002 0.00001 -0.00003 -0.00392 -0.00185 0.00009 0.05050 -0.02404 -0.02740 0.01513 0.01366</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">14.00187 -9.74019 0.96959 8.31116 -4.08612 -5.35130 -0.30997 -0.19536 0.67553 0.49696 0.98380 -0.26520 -0.35504 -0.35414 -0.49668 0.09203 0.62028 0.22701 0.42436 0.19160 0.24064 -0.20531 -0.12806 -0.26551 -0.36341 0.04920 -7.70529 -10.95887 4.68785 -2.16685 6.48682 4.03778 -4.24351 -4.64566 -0.95835 -9.72146 -7.32886 -8.21318 2.04016 0.84372 -1.26340 9.82016 3.07400 2.17500 -3.20939 -9.61887 0.53688 0.64412 0.52946 0.08471 0.16456 -0.07052 -0.03357 -0.03146 -0.03586 0.18708 0.08317 0.01549 0.12212 0.03210 0.04078 -0.03905 -0.02099 0.01111 -0.04484 0.02268 1.45555 0.79020 0.15823 -0.05876 0.52015 0.04823 0.19675 0.09425 0.03380 -0.07279 -0.06170 -0.07850 -0.02136 -0.01608 0.03816 0.16000 0.05188 0.05192 0.01295 -0.07545 -0.63365 -0.29952 0.01385 8.15788 -13.51554 -15.39916 2.44413 2.20706</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">4.99621 -3.47554 0.34597 2.96563 -1.45803 -1.90948 -0.11061 -0.06971 0.24105 0.17733 0.35105 -0.09463 -0.12669 -0.12636 -0.17723 0.03284 0.22133 0.08100 0.15142 0.06837 0.08587 -0.07326 -0.04570 -0.09474 -0.12967 0.01756 -2.74944 -3.91040 1.67274 -0.77319 2.31466 1.44078 -1.51419 -1.65769 -0.34196 -3.46886 -2.61512 -2.93067 0.72798 0.30106 -0.45081 3.50408 1.09688 0.77610 -1.14519 -3.43225 0.19157 0.22984 0.18892 0.03023 0.05872 -0.02516 -0.01198 -0.01123 -0.01280 0.06676 0.02968 0.00553 0.04358 0.01145 0.01455 -0.01393 -0.00749 0.00397 -0.01600 0.00809 0.51938 0.28196 0.05646 -0.02097 0.18560 0.01721 0.07021 0.03363 0.01206 -0.02597 -0.02202 -0.02801 -0.00762 -0.00574 0.01362 0.05709 0.01851 0.01853 0.00462 -0.02692 -0.22610 -0.10688 0.00494 2.91094 -4.82268 -5.49480 0.87213 0.78753</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">4.67052 -3.24898 0.32342 2.77230 -1.36298 -1.78500 -0.10340 -0.06516 0.22533 0.16577 0.32816 -0.08846 -0.11843 -0.11813 -0.16568 0.03070 0.20690 0.07572 0.14155 0.06391 0.08027 -0.06848 -0.04272 -0.08856 -0.12122 0.01641 -2.57021 -3.65548 1.56370 -0.72278 2.16377 1.34686 -1.41548 -1.54962 -0.31967 -3.24273 -2.44464 -2.73962 0.68053 0.28143 -0.42143 3.27565 1.02538 0.72550 -1.07054 -3.20851 0.17909 0.21486 0.17661 0.02826 0.05489 -0.02352 -0.01120 -0.01049 -0.01196 0.06240 0.02774 0.00517 0.04073 0.01071 0.01360 -0.01303 -0.00700 0.00371 -0.01496 0.00756 0.48552 0.26358 0.05278 -0.01960 0.17350 0.01609 0.06563 0.03144 0.01128 -0.02428 -0.02058 -0.02618 -0.00713 -0.00536 0.01273 0.05337 0.01730 0.01732 0.00432 -0.02517 -0.21136 -0.09991 0.00462 2.72118 -4.50830 -5.13661 0.81527 0.73619</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">-0.188766 -0.038014 -0.026273 -0.185633 -0.055075 -0.028071 0.001458 0.001110 -0.006305 -0.005783 -0.003880 0.002299 0.002532 -0.000447 0.002926 -0.003637 -0.001412 -0.003003 -0.005333 -0.000459 0.000043 0.001514 -0.001183 0.000946 -0.000502 0.000442 0.021491 0.004577 -0.061136 -0.005972 -0.071521 -0.067451 0.012896 0.006100 -0.015706 0.039432 0.012054 0.020703 -0.035214 0.000741 0.002736 -0.109122 0.004532 -0.000446 0.001021 -0.006205 0.004454 0.002047 0.000783 0.001802 0.001397 0.002209 0.001356 0.000711 0.001415 0.000760 0.000757 0.001021 0.000529 0.000472 0.000814 0.001037 0.000193 0.000812 0.000599 0.000468 0.000203 0.005827 0.000236 0.001721 0.000620 0.001202 0.000105 -0.001127 0.000724 0.001703 0.001247 0.001622 0.000534 -0.000298 0.000617 0.000137 0.000661 0.000755 0.000199 0.000687 0.002234 0.005971 -0.008296 -0.178372 -0.020553 -0.019831 -0.177212 -0.159410</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">0.015182 -0.000323 0.025100 0.035701 0.001063 0.003095 0.001722 -0.000902 0.001207 -0.001627 0.004056 -0.000420 0.002412 0.002080 0.001751 -0.002996 -0.002351 -0.001387 0.000155 0.001344 0.000644 -0.000730 -0.000670 -0.000416 0.001213 -0.000565 0.006805 0.000215 0.001877 -0.003369 -0.034362 -0.026858 -0.000135 -0.002029 -0.004686 0.013915 -0.010109 0.013155 -0.014221 -0.000285 -0.000208 -0.035230 -0.001012 0.001715 -0.002901 0.012085 -0.002098 0.001600 -0.001038 -0.001807 0.000407 -0.000692 -0.000629 -0.001210 -0.000532 0.000179 0.000663 -0.000308 -0.000961 -0.000389 -0.000427 -0.000039 0.000367 -0.000275 -0.000452 0.000014 0.004602 -0.002191 0.001282 -0.000553 -0.000864 -0.002173 0.000663 0.002088 0.000004 -0.000647 -0.001432 -0.000359 0.000235 0.000737 -0.000117 -0.001203 -0.000502 -0.000354 0.000210 -0.000505 -0.004226 -0.003242 -0.007468 -0.176474 0.024808 0.025642 0.007401 0.026152</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.173584 0.038337 0.001173 0.149933 0.054011 0.024976 -0.003180 -0.000208 0.005098 0.007409 -0.000176 -0.001879 -0.004945 -0.001633 -0.004677 0.006633 0.003764 0.004390 0.005177 -0.000885 -0.000687 -0.000784 0.001853 -0.000531 -0.000711 0.000123 -0.028297 -0.004792 0.059259 0.009341 0.105883 0.094309 -0.012761 -0.004072 0.020392 -0.053347 -0.001945 -0.033858 0.049435 -0.000456 -0.002528 0.144353 -0.003520 -0.001269 0.001880 -0.005880 -0.002355 -0.003647 0.000255 0.000004 -0.001804 -0.001518 -0.000727 0.000499 -0.000883 -0.000939 -0.001420 -0.000714 0.000431 -0.000083 -0.000386 -0.000998 -0.000560 -0.000537 -0.000147 -0.000482 -0.004805 -0.003637 -0.001518 -0.001168 0.000245 0.000971 -0.000769 -0.000961 -0.000728 -0.001056 0.000185 -0.001264 -0.000769 -0.000439 -0.000500 0.001066 -0.000159 -0.000401 -0.000409 -0.000182 0.001991 -0.002729 0.015764 0.354846 -0.004254 -0.005812 0.169811 0.133258</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">-0.017749 0.001969 0.011428 -0.002293 -0.004751 0.003609 -0.004008 -0.001219 0.001617 -0.001006 -0.002400 -0.001671 -0.002694 -0.001348 -0.002577 0.001416 0.001352 0.000911 0.001310 -0.000780 -0.000969 -0.000569 0.000691 -0.001199 -0.001282 -0.000265 0.012807 0.004766 -0.040685 -0.007405 -0.066852 -0.038378 0.006597 0.005292 -0.012857 0.034213 -0.000209 0.020059 -0.029336 -0.001389 0.003307 -0.082492 0.004038 -0.000800 -0.006528 0.016362 0.000139 -0.003290 0.000625 0.000037 -0.003151 -0.001203 0.000572 0.001850 -0.000216 -0.001593 -0.003054 -0.000778 0.000830 0.000615 -0.000095 -0.000976 -0.001081 -0.000522 0.000278 -0.000649 0.005099 0.000048 0.003107 0.001699 -0.000105 0.000125 0.001567 0.002844 0.000988 -0.000249 -0.001286 0.000440 0.000907 0.000903 0.000617 -0.000794 -0.000417 0.000214 0.000645 -0.000185 0.000785 -0.000411 0.013084 -0.260858 0.000614 -0.000855 -0.003364 -0.002976</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.014082 -0.000479 0.000656 0.004493 0.004283 0.002944 0.001616 -0.003238 0.005968 0.000240 -0.005800 -0.002059 -0.001160 0.002193 -0.002101 0.000023 -0.001206 0.001698 0.004311 0.000486 -0.000143 -0.001387 -0.001640 -0.000617 0.000655 -0.001246 0.036582 -0.009688 -0.048526 -0.001069 -0.104457 -0.061352 0.013862 -0.000132 -0.017510 0.045453 0.006890 0.031174 -0.042715 0.002543 0.000161 -0.138232 0.001331 0.001876 0.005216 -0.012446 -0.003116 0.000106 -0.002717 0.000559 0.000949 -0.000616 -0.001328 -0.002762 -0.000984 0.001009 0.003251 0.000152 0.000264 -0.000878 -0.000391 0.000206 0.000686 -0.000052 -0.000544 0.000205 0.000047 0.002999 -0.000760 0.000908 0.002760 -0.001230 -0.000786 -0.002182 -0.000138 0.001379 0.003042 0.001004 -0.000318 -0.000405 0.000008 -0.000655 0.000935 0.000342 -0.000180 0.000542 -0.003152 0.000866 0.024082 -0.453721 0.000591 -0.002041 0.000133 0.003841</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.285759 -0.058757 -0.023917 -0.262069 -0.075451 -0.039771 -0.001829 0.001831 0.010290 0.009796 0.006929 -0.000600 -0.004926 -0.001677 -0.003966 0.005431 0.000648 0.006727 0.008213 -0.000565 0.000170 -0.000580 0.000180 0.000701 -0.000105 0.000256 -0.051503 -0.013232 0.105902 0.010488 0.141675 0.111628 -0.019578 -0.000297 0.026269 -0.066594 0.001954 -0.046474 0.064054 -0.002007 -0.000186 0.199706 -0.000761 -0.004053 -0.001838 -0.001471 -0.000332 0.001629 0.001186 0.000957 -0.000295 -0.000008 -0.000740 -0.001536 -0.000441 -0.000553 -0.002520 0.000175 0.000921 -0.000373 0.000049 -0.000425 -0.000659 0.000076 -0.000059 -0.000119 0.001858 -0.000540 -0.000295 0.000264 0.002027 0.001289 -0.000705 -0.002615 0.000021 -0.000835 -0.001261 -0.000690 -0.000242 -0.000626 0.000048 0.001573 -0.000239 0.000060 -0.000140 0.000016 0.002333 0.002197 0.027442 0.457699 0.040397 0.041252 -0.299419 -0.274580</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">0.356 0.7517 0.5552 0.9337 -0.2621 -0.2438 0.0378 -0.6052 0.7952</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2043 -0.1875 0.3917</vector3>
                     <vector3 dictRef="g:coupling.mhz">-27.413 -25.156 52.568</vector3>
                     <vector3 dictRef="g:coupling.g">-9.782 -8.976 18.758</vector3>
                     <vector3 dictRef="g:coupling.ten">-9.144 -8.391 17.535</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2472 0.7868 0.5656 0.9689 0.1929 0.1552 -0.013 -0.5864 0.8099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0432 -0.0377 0.0809</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.795 -5.059 10.854</vector3>
                     <vector3 dictRef="g:coupling.g">-2.068 -1.805 3.873</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.933 -1.687 3.62</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">0.9223 -0.2976 -0.2467 0.3606 0.4326 0.8263 0.1392 0.8511 -0.5063</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0301 -0.0111 0.0412</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.044 -1.484 5.528</vector3>
                     <vector3 dictRef="g:coupling.g">-1.443 -0.53 1.973</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.349 -0.495 1.844</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">0.995 -0.0715 -0.0691 0.099 0.7755 0.6235 0.009 -0.6273 0.7787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1858 -0.1753 0.3611</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.93 -23.524 48.454</vector3>
                     <vector3 dictRef="g:coupling.g">-8.896 -8.394 17.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.316 -7.847 16.162</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9263 0.3264 0.188 -0.3747 0.7478 0.5481 0.0383 -0.5782 0.815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0559 -0.0519 0.1077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.499 -6.959 14.457</vector3>
                     <vector3 dictRef="g:coupling.g">-2.676 -2.483 5.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.501 -2.321 4.822</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7389 -0.5352 -0.4095 0.6739 0.5885 0.4468 0.0019 -0.606 0.7954</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0323 -0.023 0.0553</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.337 -3.082 7.419</vector3>
                     <vector3 dictRef="g:coupling.g">-1.547 -1.1 2.647</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.447 -1.028 2.475</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1188 0.2327 0.9653 0.732 0.6773 -0.0732 -0.6708 0.6979 -0.2508</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0024 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.324 0.836</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.115 0.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.108 0.279</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">0.4919 -0.3774 0.7846 0.5154 0.8525 0.0869 0.7017 -0.3616 -0.6139</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0015 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.419 -0.195 0.614</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.07 0.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.065 0.205</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7183 0.4104 -0.5618 -0.6465 0.6922 -0.3209 0.2572 0.5937 0.7625</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0051 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.348 -0.681 2.029</vector3>
                     <vector3 dictRef="g:coupling.g">-0.481 -0.243 0.724</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.45 -0.227 0.677</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.365 0.7872 -0.4971 0.9308 -0.2985 0.2108 -0.0175 0.5396 0.8417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 -0.0054 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.111 -0.725 1.836</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 -0.259 0.655</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.371 -0.242 0.613</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7016 -0.2346 0.6728 0.6216 0.6632 -0.4169 -0.3484 0.7107 0.6111</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 -0.0026 0.0112</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.159 -0.342 1.502</vector3>
                     <vector3 dictRef="g:coupling.g">-0.414 -0.122 0.536</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.387 -0.114 0.501</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">0.4226 0.4169 0.8048 0.1381 0.8479 -0.5118 0.8958 -0.3274 -0.3007</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -3.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.439 -0.044 0.483</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.016 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.015 0.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2155 0.4658 0.8582 0.829 0.3773 -0.4129 -0.5161 0.8004 -0.3048</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 0.0019 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.061 0.253 0.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.379 0.09 0.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.354 0.084 0.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5624 0.1128 0.8191 0.6835 0.6209 0.3838 -0.4653 0.7757 -0.4264</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -4.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.798 -0.235 2.033</vector3>
                     <vector3 dictRef="g:coupling.g">-0.642 -0.084 0.726</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.6 -0.078 0.678</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">0.2825 0.4452 0.8497 0.6531 0.5595 -0.5103 0.7026 -0.6991 0.1327</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 0.0024 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.0 0.317 0.684</vector3>
                     <vector3 dictRef="g:coupling.g">-0.357 0.113 0.244</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.334 0.106 0.228</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">-0.4637 0.8154 -0.3467 0.8847 0.4051 -0.2306 0.0476 0.4136 0.9092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.003 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.82 -0.402 1.222</vector3>
                     <vector3 dictRef="g:coupling.g">-0.293 -0.143 0.436</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.274 -0.134 0.408</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5982 0.7834 -0.1687 0.7755 0.6189 0.1245 -0.202 0.0564 0.9778</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -5.0E-4 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.88 -0.281 2.161</vector3>
                     <vector3 dictRef="g:coupling.g">-0.671 -0.1 0.771</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.627 -0.094 0.721</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0671 0.8283 -0.5563 0.9854 -0.1424 -0.0931 0.1563 0.5419 0.8258</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0033 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.782 -0.442 1.225</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.158 0.437</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.148 0.408</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">0.738 0.4271 -0.5225 -0.6323 0.7082 -0.3142 0.2358 0.5622 0.7927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0047 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.023 -0.625 1.648</vector3>
                     <vector3 dictRef="g:coupling.g">-0.365 -0.223 0.588</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.341 -0.208 0.55</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5258 0.0275 0.8502 0.7699 0.4403 0.4619 -0.3616 0.8974 -0.2527</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -6.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.642 -0.327 0.97</vector3>
                     <vector3 dictRef="g:coupling.g">-0.229 -0.117 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.214 -0.109 0.323</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">0.3129 0.1052 0.944 0.7439 0.5908 -0.3124 -0.5905 0.8 0.1066</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.382 -0.355 0.737</vector3>
                     <vector3 dictRef="g:coupling.g">-0.136 -0.127 0.263</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.127 -0.119 0.246</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3892 0.5431 0.744 -0.1481 0.8341 -0.5314 0.9092 -0.0966 -0.405</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -3.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.259 -0.035 0.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.012 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.012 0.098</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8377 -0.4146 0.3555 0.366 0.9093 0.1979 -0.4054 -0.0357 0.9135</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -4.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.185 -0.188 1.373</vector3>
                     <vector3 dictRef="g:coupling.g">-0.423 -0.067 0.49</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.395 -0.063 0.458</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2938 0.8095 -0.5083 0.5285 0.3056 0.7921 0.7965 -0.5013 -0.3381</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -7.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.689 -0.358 1.047</vector3>
                     <vector3 dictRef="g:coupling.g">-0.246 -0.128 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.23 -0.12 0.349</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7608 0.3329 -0.557 0.4276 0.3886 0.8162 -0.4882 0.8592 -0.1533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -4.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.823 -0.223 1.046</vector3>
                     <vector3 dictRef="g:coupling.g">-0.294 -0.08 0.373</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.275 -0.074 0.349</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6547 -0.0477 0.7544 0.1575 0.9847 -0.0745 0.7393 -0.1676 -0.6522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -6.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.52 -0.335 0.855</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.119 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.112 0.285</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3498 0.5197 0.7794 0.7736 0.6295 -0.0726 0.5283 -0.5776 0.6223</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0791 0.0285 0.0506</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.608 3.822 6.786</vector3>
                     <vector3 dictRef="g:coupling.g">-3.785 1.364 2.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.539 1.275 2.264</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">0.2381 0.5529 0.7985 0.7692 -0.6093 0.1925 0.593 0.5684 -0.5704</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0168 -0.0016 0.0185</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.26 -0.218 2.478</vector3>
                     <vector3 dictRef="g:coupling.g">-0.806 -0.078 0.884</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.754 -0.073 0.827</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">0.6927 0.6708 -0.265 0.666 -0.4539 0.592 -0.2768 0.5865 0.7612</matrix>
                     <vector3 dictRef="g:coupling.au">-0.082 -0.0765 0.1585</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.0 -10.271 21.271</vector3>
                     <vector3 dictRef="g:coupling.g">-3.925 -3.665 7.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.669 -3.426 7.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.624 0.7232 -0.2958 0.7516 -0.452 0.4804 -0.2137 0.5221 0.8257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.014 -0.0022 0.0162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.885 -0.295 2.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.673 -0.105 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.629 -0.099 0.727</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4615 0.8332 -0.3048 0.8077 -0.2524 0.5329 -0.367 0.4921 0.7894</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1232 -0.1195 0.2428</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.535 -16.042 32.577</vector3>
                     <vector3 dictRef="g:coupling.g">-5.9 -5.724 11.624</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.516 -5.351 10.867</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2698 0.8641 -0.4249 0.9217 -0.104 0.3738 -0.2788 0.4925 0.8244</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0937 -0.088 0.1817</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.578 -11.809 24.388</vector3>
                     <vector3 dictRef="g:coupling.g">-4.488 -4.214 8.702</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.196 -3.939 8.135</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">-0.319 0.542 0.7775 0.4288 0.8141 -0.3917 0.8452 -0.2084 0.4921</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0321 0.0128 0.0193</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.307 1.712 2.595</vector3>
                     <vector3 dictRef="g:coupling.g">-1.537 0.611 0.926</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.437 0.571 0.866</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">-0.4144 0.8541 0.3142 0.1556 -0.2737 0.9491 0.8967 0.4423 -0.0195</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.004 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.511 -2.138 4.649</vector3>
                     <vector3 dictRef="g:coupling.g">-0.896 -0.763 1.659</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.837 -0.713 1.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8454 0.5338 0.0175 -0.4138 0.6754 -0.6104 -0.3377 0.5088 0.7919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0242 -0.0205 0.0447</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.246 -2.757 6.003</vector3>
                     <vector3 dictRef="g:coupling.g">-1.158 -0.984 2.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.083 -0.92 2.002</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">-0.3444 0.5011 0.7939 -0.4811 0.6319 -0.6076 0.8062 0.5912 -0.0234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1151 0.0519 0.0632</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.446 6.965 8.481</vector3>
                     <vector3 dictRef="g:coupling.g">-5.511 2.485 3.026</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.152 2.323 2.829</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">0.0957 0.953 -0.2873 -0.3693 0.302 0.8788 0.9244 0.0221 0.3809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0042 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.719 -2.225 7.944</vector3>
                     <vector3 dictRef="g:coupling.g">-2.041 -0.794 2.835</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.908 -0.742 2.65</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3561 0.4914 0.7948 0.9296 0.0994 0.355 0.0954 0.8653 -0.4922</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0766 0.0348 0.0418</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.273 4.664 5.609</vector3>
                     <vector3 dictRef="g:coupling.g">-3.666 1.664 2.002</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.427 1.556 1.871</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6674 0.7251 -0.1698 0.6624 -0.4739 0.5802 -0.3403 0.4997 0.7966</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0562 -0.0516 0.1079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.544 -6.93 14.474</vector3>
                     <vector3 dictRef="g:coupling.g">-2.692 -2.473 5.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.516 -2.312 4.828</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4181 0.4142 0.8085 0.6311 0.7726 -0.0694 0.6534 -0.4812 0.5844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0012 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.493 -0.661 2.155</vector3>
                     <vector3 dictRef="g:coupling.g">-0.533 -0.236 0.769</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.498 -0.221 0.719</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">-0.3178 0.4825 0.8162 -0.4423 0.686 -0.5777 0.8387 0.5446 0.0046</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0022 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.441 -1.165 2.606</vector3>
                     <vector3 dictRef="g:coupling.g">-0.514 -0.416 0.93</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.481 -0.389 0.869</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7565 -0.3505 0.5522 0.5571 0.7876 -0.2634 -0.3425 0.5069 0.791</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1718 -0.1604 0.3322</vector3>
                     <vector3 dictRef="g:coupling.mhz">-23.054 -21.521 44.575</vector3>
                     <vector3 dictRef="g:coupling.g">-8.226 -7.679 15.905</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.69 -7.179 14.869</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">-0.349 0.5439 0.7632 -0.3028 0.7052 -0.6411 0.8868 0.4548 0.0814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0021 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.492 -1.096 3.588</vector3>
                     <vector3 dictRef="g:coupling.g">-0.889 -0.391 1.28</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.831 -0.366 1.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2844 0.5025 0.8164 0.9092 0.4115 0.0635 -0.3041 0.7603 -0.5739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -7.0E-4 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.357 -0.361 2.718</vector3>
                     <vector3 dictRef="g:coupling.g">-0.841 -0.129 0.97</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.786 -0.121 0.907</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">0.6438 0.7384 -0.2007 -0.3338 0.507 0.7947 0.6886 -0.4446 0.5729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0081 -0.0015 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.318 -0.791 5.109</vector3>
                     <vector3 dictRef="g:coupling.g">-1.541 -0.282 1.823</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.44 -0.264 1.704</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">0.765 -0.3399 0.547 -0.3437 0.5028 0.7932 0.5446 0.7948 -0.2678</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0224 -0.0014 0.0238</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.937 -0.758 12.695</vector3>
                     <vector3 dictRef="g:coupling.g">-4.259 -0.27 4.53</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.982 -0.253 4.235</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">0.3526 0.1697 0.9202 -0.0912 0.985 -0.1468 0.9313 0.0322 -0.3628</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0021 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.484 -0.277 0.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.173 -0.099 0.272</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.162 -0.092 0.254</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2025 -0.3628 0.9096 0.6743 0.6219 0.3982 0.7101 -0.694 -0.1186</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -9.0E-4 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.58 -0.124 0.704</vector3>
                     <vector3 dictRef="g:coupling.g">-0.207 -0.044 0.251</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.193 -0.041 0.235</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5419 -0.5446 0.6401 0.4257 0.8346 0.3496 0.7246 -0.083 -0.6841</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -2.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.41 -0.03 0.44</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.011 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.01 0.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0475 0.9137 -0.4036 -0.3174 0.397 0.8612 0.9471 0.0872 0.3088</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 2.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.299 0.032 0.267</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 0.011 0.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 0.011 0.089</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6016 0.5892 -0.5394 0.2544 0.4988 0.8286 0.7572 -0.6357 0.1502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0017 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.341 -0.227 0.568</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.081 0.203</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.076 0.189</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">0.2387 0.2981 0.9242 0.2637 0.896 -0.3571 0.9346 -0.329 -0.1353</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.001 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.225 -0.14 0.365</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.05 0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.047 0.122</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">0.2845 0.4709 0.8351 -0.4481 0.8353 -0.3184 0.8475 0.2836 -0.4487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -7.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.214 -0.088 0.302</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.031 0.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.029 0.101</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">-0.6487 0.7229 -0.2379 0.3616 0.5679 0.7394 0.6696 0.3936 -0.6298</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.262 -1.084 2.346</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 -0.387 0.837</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 -0.362 0.782</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">0.3155 0.4528 0.8339 -0.1368 0.8913 -0.4322 0.939 -0.0223 -0.3432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -3.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.201 -0.038 0.239</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.014 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.013 0.08</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5545 -0.2744 0.7856 0.3791 0.7571 0.532 0.7408 -0.5928 0.3159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.001 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.196 -0.135 0.331</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.048 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.045 0.11</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5236 0.1183 0.8437 0.5585 0.7955 0.235 0.6434 -0.5942 0.4826</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0022 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.023 -1.187 3.21</vector3>
                     <vector3 dictRef="g:coupling.g">-0.722 -0.424 1.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.675 -0.396 1.071</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">-0.2981 -0.5968 0.745 0.2908 0.6866 0.6664 0.9092 -0.4153 0.0311</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.123 -0.063 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.022 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.021 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.298 0.8842 -0.3596 0.7136 -0.0438 -0.6991 0.6339 0.465 0.618</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 2.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.217 0.03 0.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 0.011 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 0.01 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6518 -0.5114 0.5601 0.0678 0.7748 0.6285 0.7554 0.3717 -0.5396</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.408 -0.34 0.748</vector3>
                     <vector3 dictRef="g:coupling.g">-0.146 -0.121 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.113 0.25</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">0.2563 -0.2641 0.9298 0.1464 0.9615 0.2327 0.9554 -0.0765 -0.2851</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.271 -0.229 0.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.082 0.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.077 0.167</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1037 0.425 0.8993 0.5279 0.7428 -0.4119 0.843 -0.5174 0.1473</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -5.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.158 -0.067 0.224</vector3>
                     <vector3 dictRef="g:coupling.g">-0.056 -0.024 0.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.022 0.075</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">-0.4708 0.0534 0.8806 0.614 0.7367 0.2835 -0.6336 0.6742 -0.3796</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.516 -0.42 0.936</vector3>
                     <vector3 dictRef="g:coupling.g">-0.184 -0.15 0.334</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.172 -0.14 0.312</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1513 -0.4873 0.86 0.3457 0.789 0.5079 0.926 -0.3742 -0.0491</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.305 -0.243 0.547</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.087 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.081 0.183</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">-0.3884 0.8308 -0.3986 0.2947 0.5218 0.8005 0.8731 0.1934 -0.4475</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.295 -0.206 0.501</vector3>
                     <vector3 dictRef="g:coupling.g">-0.105 -0.073 0.179</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.069 0.167</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">-0.2759 -0.1215 0.9535 0.523 0.8133 0.255 0.8065 -0.569 0.1608</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.281 -0.235 0.516</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.084 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.078 0.172</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">0.2709 -0.3071 0.9123 0.7992 -0.4566 -0.391 0.5366 0.835 0.1217</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0027 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.727 -0.367 1.093</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.131 0.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.122 0.365</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2704 0.2138 0.9387 0.0708 0.9768 -0.2021 0.9601 -0.0118 0.2792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0021 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.62 -0.279 0.899</vector3>
                     <vector3 dictRef="g:coupling.g">-0.221 -0.099 0.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.207 -0.093 0.3</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7332 -0.5653 0.3779 -0.2112 0.339 0.9168 0.6464 0.752 -0.1291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.342 -0.195 0.537</vector3>
                     <vector3 dictRef="g:coupling.g">-0.122 -0.07 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.114 -0.065 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.484 0.6207 0.6169 0.1377 -0.6421 0.7541 0.8642 0.4499 0.2253</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0012 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.217 -0.165 0.381</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.059 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.055 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.479 -0.5607 0.6754 -0.6015 0.77 0.2127 0.6394 0.3044 0.7061</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -2.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.456 -0.03 0.485</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.011 0.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.01 0.162</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">-0.1455 0.9177 -0.3698 0.7211 0.3542 0.5954 -0.6774 0.18 0.7133</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 2.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.364 0.033 0.331</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 0.012 0.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.121 0.011 0.11</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">0.7316 -0.3776 0.5676 -0.2863 0.5855 0.7585 0.6187 0.7174 -0.3202</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.176 -0.136 0.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.049 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.045 0.104</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">0.7834 -0.1182 0.6102 -0.4024 0.6518 0.6429 0.4737 0.7491 -0.463</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0022 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.737 -1.199 2.936</vector3>
                     <vector3 dictRef="g:coupling.g">-0.62 -0.428 1.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.579 -0.4 0.979</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">0.3865 -0.4901 0.7813 -0.423 0.6585 0.6224 0.8195 0.5711 -0.0472</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.082 0.191</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.029 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.027 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2812 0.4692 0.8372 0.3452 0.8634 -0.3679 0.8954 -0.1855 0.4047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -4.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.267 -0.052 0.319</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.019 0.114</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.017 0.106</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5518 0.2842 0.784 0.4083 0.9118 -0.0433 0.7272 -0.2962 0.6192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.288 -1.039 2.327</vector3>
                     <vector3 dictRef="g:coupling.g">-0.459 -0.371 0.83</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.43 -0.347 0.776</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">-0.2913 0.4429 0.8479 0.0387 0.8911 -0.4522 0.9558 0.0989 0.2767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 0.0 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.264 0.001 0.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 0.001 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 0.0 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1828 0.0661 0.9809 -0.6345 0.7701 0.0664 0.751 0.6345 -0.1827</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.113 -0.072 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.026 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.024 0.062</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8765 -0.3951 0.2749 -0.0827 0.4391 0.8946 0.4742 0.8069 -0.3522</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.444 -0.378 0.822</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.135 0.293</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.126 0.274</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">0.2576 -0.4877 0.8342 -0.4228 0.7194 0.5511 0.8688 0.4947 0.0209</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.28 -0.236 0.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.084 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.079 0.172</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">0.1998 0.893 -0.4033 0.8911 0.0056 0.4537 -0.4074 0.4501 0.7946</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -2.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.281 -0.027 0.308</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.01 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.009 0.103</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">-0.5721 -0.1712 0.8021 0.1066 0.9542 0.2797 0.8133 -0.2455 0.5276</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.413 -0.33 0.744</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.118 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.11 0.248</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">-0.262 -0.0134 0.965 -0.1735 0.9843 -0.0335 0.9493 0.1762 0.2602</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.264 -0.21 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.075 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.07 0.158</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">0.5554 -0.3717 0.7439 -0.4544 0.6136 0.6458 0.6965 0.6967 -0.1719</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.253 -0.222 0.474</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.079 0.169</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.074 0.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3165 0.83 -0.4594 -0.3017 0.5472 0.7808 0.8994 -0.1085 0.4235</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.312 -0.203 0.515</vector3>
                     <vector3 dictRef="g:coupling.g">-0.111 -0.072 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.068 0.172</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2483 0.8894 -0.3839 0.6833 0.4417 0.5814 -0.6867 0.1179 0.7173</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 1.0E-4 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.21 0.002 0.208</vector3>
                     <vector3 dictRef="g:coupling.g">-0.075 0.001 0.074</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.07 0.001 0.069</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</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">0.0785 0.7403 -0.6677 -0.0537 0.6719 0.7386 0.9955 -0.0221 0.0925</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -8.0E-4 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.203 -0.031 0.234</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.011 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.01 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</scalar>
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                     <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">0.3656 0.6726 -0.6434 0.8197 -0.5601 -0.1197 0.4409 0.4837 0.7561</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0266 -0.0208 0.0474</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.026 -0.8 1.827</vector3>
                     <vector3 dictRef="g:coupling.g">-0.366 -0.286 0.652</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.342 -0.267 0.609</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</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">-0.1186 0.8297 -0.5454 0.8881 0.3343 0.3154 -0.444 0.447 0.7765</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4401 -0.4377 0.8778</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.972 -16.881 33.853</vector3>
                     <vector3 dictRef="g:coupling.g">-6.056 -6.023 12.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.661 -5.631 11.292</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</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">-0.0108 -0.575 0.8181 0.9999 -0.0155 0.0022 0.0114 0.818 0.5751</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0327 -0.0206 0.0532</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.382 -2.759 7.141</vector3>
                     <vector3 dictRef="g:coupling.g">-1.564 -0.985 2.548</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.462 -0.92 2.382</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">0.0824 -0.564 0.8217 0.9963 0.0675 -0.0536 -0.0252 0.823 0.5674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0343 -0.0198 0.0541</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.607 -2.654 7.261</vector3>
                     <vector3 dictRef="g:coupling.g">-1.644 -0.947 2.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.537 -0.885 2.422</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.058 0.7931 0.6064 0.9983 -0.0438 -0.0382 0.0037 -0.6076 0.7943</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2218 -0.1771 0.3988</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.554 -6.829 15.383</vector3>
                     <vector3 dictRef="g:coupling.g">-3.052 -2.437 5.489</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.853 -2.278 5.131</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
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                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT168693S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  5 06:12:24 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">62.5652 -16.2984 -46.2667 28.9569 14.9843 -65.4966</array>
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               <property dictRef="cc:virtualorbs">
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size="2165">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="206">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="204">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODO02</scalar>
                           <formula concise="C 56.0 H 32.0 N 6.0" formalCharge="0">
                              <atomArray count="56.0 32.0 6.0" elementType="C H N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">AIMARA</scalar>
                           <scalar dataType="xsd:date">2025-12-05T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">coments</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,39,42,79,82,59,62,13,16,33,36,73,76,53,56,15,18,35,38,75,78,55,58,9,11,29,31,69,71,49,51,91,92,10,12,30,32,70,72,50,52,4,1,7,8,27,28,67,68,47,48,3,2,5,6,94,93,89,90,87,88/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.1,58.1/rA:94nC3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHNNNNC2C2N1N1/rB:s1;s2;s3;s4;s1s5;;;s7;s7;s8;s8s10;s9;s9;s10;s11;s11;s12;s13s15;s13;s15;s16s18;s16;s18;s19;s22;;;s27;s27;s28;s28s30;s29;s29;s30;s31;s31;s32;s33s35;s33;s35;s36s38;s36;s38;s39;s42;;;s47;s47;s48;s48s50;s49;s49;s50;s51;s51;s52;s53s55;s53;s55;s56s58;s56;s58;s59;s62;;;s67;s67;s68;s68s70;s69;s69;s70;s71;s71;s72;s73s75;s73;s75;s76s78;s76;s78;s79;s82;s5s67s68;s6s47s48;s3s7s8;s2s27s28;s4;s1;s92;s91;/rC:-.0068,1.2395,.6863;1.2136,.6033,.2704;1.2187,-.5282,-.5148;-.0138,-1.1171,-.9331;-1.2471,-.5239,-.4818;-1.2426,.6131,.3013;2.9506,-2.3047,-.3748;3.4632,-.4808,-1.611;2.3056,-3.2663,.4076;4.3183,-2.4112,-.7089;3.4108,.6983,-2.3564;4.6478,-1.2395,-1.5008;3.0638,-4.3436,.854;1.2497,-3.1725,.6679;5.0616,-3.5025,-.247;4.5899,1.1363,-2.9525;2.4766,1.2502,-2.4722;5.8205,-.7848,-2.1136;4.4274,-4.4633,.534;2.5865,-5.1112,1.4673;6.122,-3.5925,-.493;5.7858,.4096,-2.8273;4.5798,2.0621,-3.5326;6.7453,-1.3602,-2.0314;4.9927,-5.3215,.9037;6.6938,.7815,-3.307;3.3553,.4703,1.5603;3.0124,2.3022,.2848;3.1568,-.7018,2.2759;4.5535,1.2092,1.6188;2.4588,3.2753,-.5761;4.3405,2.4028,.8023;4.2377,-1.1709,3.0343;2.2015,-1.2262,2.2581;5.6125,.7359,2.3735;3.2597,4.3562,-.898;1.4473,3.1708,-.9708;5.123,3.4839,.4552;5.4438,-.4741,3.0732;4.1261,-2.0964,3.602;6.5537,1.2855,2.4291;4.5701,4.4609,-.3945;2.8747,5.1353,-1.5573;6.1463,3.5813,.8208;6.2714,-.865,3.6681;5.1784,5.3227,-.6764;-3.4002,.561,1.5554;-2.986,2.3911,.2965;-3.2971,-.6351,2.2683;-4.5701,1.3502,1.594;-2.4109,3.3501,-.5416;-4.3025,2.5273,.7876;-4.4089,-1.0526,2.9919;-2.3778,-1.2215,2.2548;-5.6767,.9137,2.3319;-3.1861,4.4533,-.8834;-1.3965,3.2325,-.9274;-5.064,3.646,.4309;-5.5917,-.2926,3.0195;-4.3581,-1.9904,3.5504;-6.5895,1.5129,2.365;-4.4997,4.6039,-.4049;-2.763,5.2178,-1.5394;-6.086,3.7584,.8001;-6.4479,-.6507,3.5954;-5.0804,5.4825,-.6945;-2.8984,-2.3752,-.3493;-3.5059,-.5629,-1.5551;-2.2086,-3.3081,.4297;-4.2473,-2.5678,-.7172;-3.5215,.6343,-2.2734;-4.6388,-1.4029,-1.4894;-2.9008,-4.4441,.8361;-1.1686,-3.1478,.7203;-4.9241,-3.7183,-.297;-4.7125,1.0018,-2.8903;-2.6311,1.2593,-2.3463;-5.8267,-1.0165,-2.1209;-4.2448,-4.6516,.4791;-2.3862,-5.1895,1.4471;-5.9701,-3.8743,-.571;-5.8588,.1917,-2.8098;-4.7536,1.9395,-3.4499;-6.7111,-1.6559,-2.072;-4.7582,-5.5546,.8167;-6.7794,.5111,-3.3033;-2.4589,-1.1489,-.848;-2.4503,1.1884,.754;2.443,-1.1178,-.9046;2.4554,1.1373,.7132;-.0175,-2.2047,-1.8276;.0067,2.3495,1.5487;.0303,3.282,2.2501;-.0167,-3.1166,-2.5543;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=4CzIPN_triplet.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 14 14 14 14 12 12 14 14</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 2 2 2 2 0 0 2 2</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000</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:  "4CzIPN_triplet.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">2712</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">2370</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">2370</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">3706</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2712</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">8832.4893079469</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= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX=  0.000000</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=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C56H32N6(3)</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">0.0739412 0.0369652 0.0310165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  2560  2560  2560  2560  2560 MxSgAt=    94 MxSgA2=    94.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-2482.27642925560</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.29625597606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019826720460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.25075220334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045503772717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.30335434108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052602137735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35276810384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049413762763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35596426485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003196161006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35691988585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000955621003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35741892899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000499043141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35745387232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034943327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35748130669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027434377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35748828420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006977511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749162877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003344565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749270278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001074011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749297976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749301203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749302054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749302239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749302285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749302345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749302330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749302334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749302303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2482.35749302298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-2482.35749302</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0104</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.470421665247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.342902637478e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.643773053877e+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=  7527202816 LenX=  7512424966 LenY=  7505067310</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">2.0104</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">C C C C C C C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H N N N N C C N N</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">13 13 13 13 13 13 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 14 14 14 14 13 13 14 14</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.04438 0.00609 0.00483 0.04309 0.00597 0.00509 -0.00177 -0.00386 0.00760 0.00526 0.00701 -0.00053 -0.00439 -0.00092 -0.00331 -0.00181 -0.00067 0.00183 0.00799 0.00026 0.00019 0.00301 0.00003 -0.00041 -0.00114 -0.00054 -0.00459 -0.00406 0.00999 -0.00127 0.01209 0.00846 -0.00310 -0.00115 0.00275 -0.00813 -0.00170 -0.00592 0.00485 0.00006 -0.00060 0.01558 0.00045 0.00026 -0.00085 -0.00221 -0.00234 -0.00115 0.00576 0.00041 0.00580 0.00348 -0.00222 -0.00065 0.00048 -0.00318 -0.00069 -0.00224 0.00346 0.00011 -0.00020 0.00600 0.00020 0.00011 -0.00054 -0.00086 -0.00051 -0.00268 0.00586 0.00355 0.00586 0.00046 -0.00316 -0.00068 -0.00224 -0.00235 -0.00069 0.00036 0.00608 0.00020 0.00012 0.00365 0.00012 -0.00020 -0.00086 -0.00057 0.01486 0.01462 0.02062 0.03020 -0.02197 -0.02268 0.03538 0.03422</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">24.94343 3.42377 2.71383 24.22044 3.35500 2.85930 -0.99228 -2.17097 4.26920 2.95537 3.94133 -0.29615 -2.46618 -2.05335 -1.85984 -1.01625 -1.49434 1.02647 4.49065 0.58723 0.42084 1.68975 0.07242 -0.91498 -2.54728 -1.21538 -2.57973 -2.28134 5.61394 -0.71461 6.79554 4.75721 -1.74514 -2.57711 1.54796 -4.57120 -3.79416 -3.32738 2.72644 0.13998 -1.33025 8.75725 1.01574 0.58465 -1.89984 -4.93949 -1.31780 -0.64506 3.23910 0.23205 3.25899 1.95600 -1.24763 -1.45908 0.26954 -1.78849 -1.54386 -1.25911 1.94313 0.23584 -0.44653 3.37313 0.43591 0.24084 -1.20445 -1.91231 -0.28405 -1.50442 3.29286 1.99769 3.29288 0.25949 -1.77362 -1.52459 -1.25959 -1.32103 -1.53837 0.20131 3.41526 0.43935 0.27033 2.05418 0.26435 -0.45418 -1.93244 -1.27355 2.40071 2.36129 3.33112 4.87945 -12.35145 -12.75047 5.71574 5.52852</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">8.90044 1.22169 0.96836 8.64245 1.19715 1.02027 -0.35407 -0.77465 1.52336 1.05455 1.40637 -0.10567 -0.88000 -0.73269 -0.66364 -0.36262 -0.53322 0.36627 1.60238 0.20954 0.15017 0.60294 0.02584 -0.32649 -0.90893 -0.43368 -0.92051 -0.81404 2.00319 -0.25499 2.42482 1.69749 -0.62271 -0.91958 0.55235 -1.63112 -1.35385 -1.18729 0.97286 0.04995 -0.47467 3.12480 0.36244 0.20862 -0.67791 -1.76253 -0.47022 -0.23017 1.15579 0.08280 1.16289 0.69795 -0.44518 -0.52064 0.09618 -0.63818 -0.55089 -0.44928 0.69336 0.08415 -0.15933 1.20362 0.15554 0.08594 -0.42978 -0.68236 -0.10136 -0.53681 1.17498 0.71283 1.17498 0.09259 -0.63287 -0.54401 -0.44945 -0.47138 -0.54893 0.07183 1.21865 0.15677 0.09646 0.73298 0.09433 -0.16206 -0.68954 -0.45443 0.85663 0.84257 1.18863 1.74111 -4.40730 -4.54968 2.03952 1.97271</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">8.32023 1.14205 0.90524 8.07907 1.11911 0.95376 -0.33099 -0.72416 1.42405 0.98581 1.31469 -0.09879 -0.82263 -0.68492 -0.62038 -0.33898 -0.49846 0.34239 1.49792 0.19588 0.14038 0.56364 0.02416 -0.30521 -0.84968 -0.40541 -0.86051 -0.76097 1.87261 -0.23837 2.26675 1.58684 -0.58211 -0.85963 0.51634 -1.52479 -1.26560 -1.10990 0.90944 0.04669 -0.44372 2.92110 0.33882 0.19502 -0.63372 -1.64764 -0.43957 -0.21517 1.08045 0.07740 1.08708 0.65245 -0.41616 -0.48670 0.08991 -0.59658 -0.51497 -0.41999 0.64816 0.07867 -0.14895 1.12516 0.14540 0.08034 -0.40176 -0.63788 -0.09475 -0.50182 1.09838 0.66636 1.09839 0.08656 -0.59162 -0.50855 -0.42016 -0.44065 -0.51314 0.06715 1.13921 0.14655 0.09017 0.68520 0.08818 -0.15150 -0.64459 -0.42481 0.80079 0.78764 1.11114 1.62761 -4.12000 -4.25310 1.90657 1.84412</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">-0.161820 -0.050959 -0.038114 -0.161814 -0.050744 -0.041547 0.000910 0.005611 -0.019531 -0.017678 -0.022211 -0.000192 0.008176 0.002742 0.003299 0.001625 0.001879 -0.007789 -0.024934 0.000405 0.000672 -0.009004 -0.000049 0.001541 -0.001847 0.001144 0.006495 0.002028 -0.028657 0.000027 -0.024402 -0.025830 0.003051 0.003313 -0.008839 0.011382 0.004624 0.004388 -0.011621 -0.000145 0.002117 -0.038085 0.001206 0.000668 0.000701 -0.002253 0.005377 0.003212 -0.014775 -0.000930 -0.010171 -0.010603 0.003318 0.001761 -0.002311 0.005083 0.002062 0.001395 -0.006662 0.000391 0.001143 -0.013957 0.000386 0.000777 0.000969 -0.000939 0.001742 0.006382 -0.012543 -0.011686 -0.016137 -0.001477 0.005496 0.001583 0.001648 0.004012 0.001990 -0.002525 -0.016885 0.000185 0.000802 -0.008585 0.000685 0.001062 -0.001575 0.001486 -0.028842 -0.013551 -0.039648 -0.044320 -0.019271 -0.019641 -0.180294 -0.172582</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">0.007164 0.005041 0.006570 0.026824 0.003128 0.003925 -0.001264 -0.000811 -0.004667 -0.005204 0.006557 -0.001764 0.003052 -0.000513 0.002874 -0.001639 -0.002396 -0.002825 -0.003759 0.000776 0.000322 -0.005701 -0.000333 -0.000402 0.002910 -0.001280 -0.000527 -0.001383 0.005622 -0.002454 -0.011495 -0.009856 -0.001347 -0.002318 -0.003966 0.004879 -0.002723 0.004073 -0.007437 -0.000126 -0.000497 -0.010504 0.000344 0.000311 -0.001532 0.004979 -0.001186 0.000691 0.001755 -0.002786 -0.004327 -0.004380 -0.000468 -0.001753 -0.001959 0.002665 -0.000345 0.002020 -0.006264 -0.000488 -0.000267 -0.004406 0.000617 0.000042 -0.001377 0.002271 0.002222 -0.001036 -0.005078 -0.004768 0.001641 -0.003226 0.003269 0.000082 0.002353 -0.000338 -0.001714 -0.002076 -0.005302 0.000797 0.000101 -0.007224 -0.000551 -0.000136 0.002568 -0.001579 -0.050194 -0.043395 -0.051334 -0.066701 0.018600 0.017252 0.020725 0.037433</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.154656 0.045918 0.031544 0.134990 0.047616 0.037622 0.000355 -0.004799 0.024198 0.022882 0.015654 0.001956 -0.011228 -0.002230 -0.006174 0.000015 0.000516 0.010614 0.028693 -0.001181 -0.000994 0.014705 0.000382 -0.001139 -0.001063 0.000136 -0.005968 -0.000644 0.023035 0.002427 0.035897 0.035685 -0.001704 -0.000995 0.012806 -0.016261 -0.001902 -0.008461 0.019059 0.000271 -0.001620 0.048589 -0.001550 -0.000979 0.000831 -0.002726 -0.004191 -0.003903 0.013020 0.003716 0.014498 0.014983 -0.002850 -0.000008 0.004270 -0.007747 -0.001718 -0.003415 0.012926 0.000098 -0.000876 0.018362 -0.001003 -0.000819 0.000408 -0.001332 -0.003963 -0.005346 0.017621 0.016454 0.014496 0.004703 -0.008764 -0.001665 -0.004001 -0.003674 -0.000276 0.004601 0.022187 -0.000982 -0.000904 0.015809 -0.000135 -0.000926 -0.000993 0.000093 0.079036 0.056946 0.090982 0.111021 0.000671 0.002389 0.159569 0.135150</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">-0.003989 0.003701 0.002834 -0.004147 -0.003094 -0.002594 -0.004099 -0.000116 0.007989 0.000424 0.004634 0.000096 -0.005741 -0.001785 -0.003415 0.000063 -0.000408 0.003447 0.009375 -0.001364 -0.000444 0.005843 0.000944 -0.001822 -0.003694 0.001772 0.001152 0.004038 -0.014408 -0.001747 -0.023022 -0.009717 0.000976 0.001345 -0.008299 0.011304 0.001531 0.005999 -0.012294 -0.000979 0.002262 -0.027265 0.001827 0.000133 -0.002839 0.006777 -0.000269 -0.005178 0.007848 0.001460 0.007813 0.002336 -0.001068 -0.000059 0.002589 -0.005759 -0.002346 -0.002703 0.007781 0.000673 -0.001086 0.010070 -0.001412 -0.000448 0.001711 -0.002919 0.005575 0.000185 -0.006014 -0.000720 -0.006404 -0.001222 0.005176 0.002422 0.002504 0.001033 0.000237 -0.002106 -0.008123 0.001343 0.000456 -0.006721 -0.000641 0.001153 0.002744 -0.001688 -0.037624 0.044328 0.052769 -0.088125 0.000038 0.000008 -0.001599 -0.003905</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.003777 -0.007932 0.000581 0.004709 0.001917 0.006702 0.007764 -0.005329 0.016892 0.002685 0.002749 -0.001284 -0.004441 0.000848 -0.003673 -0.001656 -0.000770 0.005261 0.019596 0.000385 -0.000389 0.008289 -0.001533 0.000026 0.002544 -0.002069 0.010293 -0.009639 -0.014551 0.000575 -0.039182 -0.017727 0.003239 0.000944 -0.011700 0.012436 0.001087 0.007575 -0.016859 0.001580 0.000209 -0.049770 0.000179 0.000947 0.002723 -0.004809 -0.006302 0.003669 0.006877 0.001680 0.017062 0.005967 -0.003744 -0.001794 0.003309 -0.004903 0.001198 -0.002924 0.011274 -0.001368 -0.000340 0.019909 0.000326 -0.000449 -0.001864 0.001953 -0.003996 0.005691 -0.015609 -0.003773 -0.005597 -0.001854 0.004156 -0.001231 0.002678 0.003509 0.001645 -0.003002 -0.017962 -0.000342 0.000341 -0.010523 0.001365 0.000184 -0.001903 0.001851 -0.087650 0.089403 0.105971 -0.160179 0.000377 -0.000093 0.001082 0.004987</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.243295 -0.081022 -0.059564 -0.243303 -0.077642 -0.065665 -0.002761 -0.005775 0.033079 0.025703 0.035310 0.003523 -0.012372 -0.001330 -0.005537 -0.001271 -0.000945 0.014031 0.038265 -0.000900 -0.000515 0.016203 -0.000648 0.000243 -0.000910 -0.000253 -0.011341 -0.001889 0.048695 0.003316 0.053017 0.040208 -0.003879 -0.001087 0.019104 -0.019060 -0.000434 -0.009889 0.024673 -0.001177 0.000465 0.070463 -0.000859 -0.001128 -0.000936 -0.000722 -0.005034 -0.002972 0.025879 0.005043 0.022548 0.017360 -0.004000 -0.001221 0.006254 -0.008498 -0.001569 -0.002725 0.015225 -0.000592 0.000112 0.026730 -0.000747 -0.000343 -0.000358 -0.000452 -0.003511 -0.005005 0.022726 0.017555 0.027352 0.005531 -0.008886 -0.001850 -0.002863 -0.004226 -0.001214 0.006169 0.027071 -0.000864 -0.000365 0.016290 -0.000473 0.000013 -0.000781 -0.000117 0.069246 0.067299 0.096851 0.142873 0.007897 0.007591 -0.262970 -0.256537</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">0.0825 0.8009 0.593 0.9965 -0.0598 -0.0579 0.0109 -0.5958 0.8031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1734 -0.1618 0.3352</vector3>
                     <vector3 dictRef="g:coupling.mhz">-23.268 -21.712 44.98</vector3>
                     <vector3 dictRef="g:coupling.g">-8.303 -7.747 16.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.761 -7.242 15.004</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2615 0.7532 0.6036 0.9637 -0.2381 -0.1203 -0.0531 -0.6132 0.7881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0586 -0.0509 0.1095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.865 -6.828 14.693</vector3>
                     <vector3 dictRef="g:coupling.g">-2.806 -2.436 5.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.623 -2.278 4.901</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">-0.4571 0.6935 0.5568 0.8893 0.3485 0.2961 -0.0113 -0.6306 0.7761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0431 -0.0368 0.0799</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.786 -4.94 10.726</vector3>
                     <vector3 dictRef="g:coupling.g">-2.065 -1.763 3.827</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.93 -1.648 3.578</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">0.0446 0.7796 0.6246 0.9989 -0.0269 -0.0379 0.0127 -0.6257 0.78</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1683 -0.1619 0.3302</vector3>
                     <vector3 dictRef="g:coupling.mhz">-22.591 -21.723 44.313</vector3>
                     <vector3 dictRef="g:coupling.g">-8.061 -7.751 15.812</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.535 -7.246 14.781</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.258 0.7748 0.5772 0.9659 -0.1935 -0.172 0.0216 -0.6019 0.7983</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0557 -0.0505 0.1062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.481 -6.772 14.253</vector3>
                     <vector3 dictRef="g:coupling.g">-2.669 -2.416 5.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.495 -2.259 4.754</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.332 0.7349 0.5914 0.9418 0.2933 0.1643 0.0527 -0.6115 0.7895</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0477 -0.0412 0.0889</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.407 -5.527 11.933</vector3>
                     <vector3 dictRef="g:coupling.g">-2.286 -1.972 4.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.137 -1.844 3.981</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7226 0.1862 -0.6657 0.1397 0.9038 0.4044 0.677 -0.3852 0.6271</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0031 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.98 -0.42 1.4</vector3>
                     <vector3 dictRef="g:coupling.g">-0.35 -0.15 0.5</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.327 -0.14 0.467</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">0.2789 0.5057 0.8164 -0.4567 0.8177 -0.3505 0.8447 0.2751 -0.459</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0102 0.0017 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.368 0.232 1.136</vector3>
                     <vector3 dictRef="g:coupling.g">-0.488 0.083 0.406</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.456 0.077 0.379</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5482 0.615 -0.5668 0.7965 -0.5906 0.1297 0.255 0.5225 0.8136</matrix>
                     <vector3 dictRef="g:coupling.au">-0.028 -0.0227 0.0507</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.762 -3.047 6.808</vector3>
                     <vector3 dictRef="g:coupling.g">-1.342 -1.087 2.429</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.255 -1.016 2.271</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3175 0.8085 -0.4954 0.9472 -0.2953 0.1251 0.0451 0.509 0.8596</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0208 -0.0175 0.0382</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.789 -2.342 5.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.995 -0.836 1.831</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.93 -0.781 1.712</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4998 0.6733 -0.5449 0.863 0.3335 -0.3795 0.0738 0.6599 0.7477</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0255 -0.0216 0.0471</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.416 -2.902 6.319</vector3>
                     <vector3 dictRef="g:coupling.g">-1.219 -1.036 2.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.14 -0.968 2.108</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">-0.1969 0.8262 -0.5278 0.9532 0.2874 0.0942 -0.2295 0.4846 0.8441</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -3.0E-4 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.542 -0.039 0.581</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 -0.014 0.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.013 0.194</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2339 0.5046 0.8311 0.7112 0.494 -0.5001 -0.6629 0.7081 -0.2433</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 0.0073 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.682 0.981 1.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.957 0.35 0.607</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.895 0.327 0.567</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0244 0.4916 0.8705 0.4791 0.7585 -0.4417 0.8774 -0.4279 0.217</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -9.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.578 -0.462 2.04</vector3>
                     <vector3 dictRef="g:coupling.g">-0.563 -0.165 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.526 -0.154 0.68</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">0.3308 0.4325 0.8388 0.7215 0.4569 -0.5202 -0.6082 0.7773 -0.1609</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0105 0.0038 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.406 0.508 0.898</vector3>
                     <vector3 dictRef="g:coupling.g">-0.502 0.181 0.32</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.469 0.169 0.3</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.209 0.809 0.5494 0.5495 -0.5619 0.6183 0.8089 0.1727 -0.562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -3.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 -0.041 0.374</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 -0.014 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.111 -0.014 0.125</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1334 0.9434 0.3037 0.3904 -0.3317 0.8588 0.9109 0.004 -0.4126</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 5.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.471 0.283 1.188</vector3>
                     <vector3 dictRef="g:coupling.g">-0.525 0.101 0.424</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.491 0.095 0.396</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0431 0.85 -0.5251 0.9757 -0.0771 -0.2049 0.2146 0.5212 0.826</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.0092 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.566 -1.23 2.796</vector3>
                     <vector3 dictRef="g:coupling.g">-0.559 -0.439 0.998</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.522 -0.41 0.933</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">0.7582 0.4168 -0.5014 -0.6034 0.74 -0.2973 0.2471 0.528 0.8125</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0327 -0.0268 0.0595</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.394 -3.593 7.987</vector3>
                     <vector3 dictRef="g:coupling.g">-1.568 -1.282 2.85</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.466 -1.199 2.664</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1123 0.4155 0.9026 0.7815 0.5241 -0.3385 -0.6137 0.7434 -0.2659</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -7.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.826 -0.361 1.187</vector3>
                     <vector3 dictRef="g:coupling.g">-0.295 -0.129 0.424</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.275 -0.121 0.396</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">0.256 0.3539 0.8996 0.4886 0.7556 -0.4363 0.8341 -0.5512 -0.0205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.697 0.178 0.52</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 0.063 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 0.059 0.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3109 0.8682 -0.3867 0.9103 0.1551 -0.3838 0.2732 0.4713 0.8386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0115 0.0265</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.014 -1.544 3.558</vector3>
                     <vector3 dictRef="g:coupling.g">-0.719 -0.551 1.27</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.672 -0.515 1.187</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7808 -0.3458 0.5203 0.0215 0.8472 0.5308 -0.6244 -0.4033 0.669</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -7.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.794 -0.381 1.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.283 -0.136 0.419</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.127 0.392</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4544 0.7778 -0.4342 0.2452 0.3594 0.9004 0.8564 -0.5156 -0.0273</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.001 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.855 -0.552 1.407</vector3>
                     <vector3 dictRef="g:coupling.g">-0.305 -0.197 0.502</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.285 -0.184 0.469</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8164 0.3344 -0.4709 0.278 0.4871 0.8279 -0.5062 0.8068 -0.3047</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -7.0E-4 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.575 -0.397 2.973</vector3>
                     <vector3 dictRef="g:coupling.g">-0.919 -0.142 1.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.859 -0.133 0.992</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5661 0.7358 -0.3715 0.27 0.5914 0.7598 0.7788 0.3299 -0.5335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -8.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.342 -0.425 1.767</vector3>
                     <vector3 dictRef="g:coupling.g">-0.479 -0.152 0.631</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.448 -0.142 0.589</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3488 0.5223 0.7782 0.608 0.758 -0.2362 0.7132 -0.3907 0.5819</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0182 0.0039 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.441 0.527 1.914</vector3>
                     <vector3 dictRef="g:coupling.g">-0.871 0.188 0.683</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.814 0.176 0.638</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">0.6749 -0.174 0.7172 -0.1162 0.9346 0.3361 0.7287 0.3102 -0.6105</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.0026 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.242 -0.344 1.586</vector3>
                     <vector3 dictRef="g:coupling.g">-0.443 -0.123 0.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.414 -0.115 0.529</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">0.4667 0.7354 -0.4912 0.86 -0.2478 0.4462 -0.2064 0.6307 0.7481</matrix>
                     <vector3 dictRef="g:coupling.au">-0.036 -0.0321 0.0681</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.837 -4.301 9.138</vector3>
                     <vector3 dictRef="g:coupling.g">-1.726 -1.535 3.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.613 -1.435 3.048</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3521 0.8401 -0.4126 0.933 -0.2802 0.2259 -0.0741 0.4645 0.8824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 7.0E-4 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.646 0.093 0.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 0.033 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 0.031 0.185</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3871 0.6816 -0.621 0.8432 0.5342 0.0607 -0.3731 0.5001 0.7815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0467 -0.0418 0.0885</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.27 -5.61 11.88</vector3>
                     <vector3 dictRef="g:coupling.g">-2.237 -2.002 4.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.091 -1.871 3.963</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1671 0.8328 -0.5277 0.961 0.2571 0.1015 -0.2202 0.4902 0.8433</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0334 -0.0303 0.0637</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.48 -4.066 8.546</vector3>
                     <vector3 dictRef="g:coupling.g">-1.598 -1.451 3.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.494 -1.356 2.851</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">-0.3117 0.6158 0.7236 0.4656 0.7628 -0.4486 0.8283 -0.1971 0.5245</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 0.0015 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.859 0.205 0.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 0.073 0.233</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 0.068 0.218</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">-0.2392 0.8398 0.4873 -0.0344 -0.5089 0.8601 0.9704 0.1889 0.1506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -4.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.777 -0.208 1.986</vector3>
                     <vector3 dictRef="g:coupling.g">-0.634 -0.074 0.709</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.593 -0.069 0.662</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1924 0.8558 -0.4802 0.9197 0.0135 0.3925 -0.3423 0.5171 0.7844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0166 -0.014 0.0305</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.221 -1.872 4.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.793 -0.668 1.461</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.741 -0.625 1.365</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">-0.3454 0.4966 0.7963 0.589 -0.5458 0.5959 0.7306 0.6749 -0.104</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0335 0.0135 0.0201</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.501 1.81 2.691</vector3>
                     <vector3 dictRef="g:coupling.g">-1.606 0.646 0.96</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.501 0.604 0.898</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">-0.2269 0.8713 0.4351 -0.0425 -0.4552 0.8894 0.973 0.1833 0.1403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0017 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.781 -0.924 2.705</vector3>
                     <vector3 dictRef="g:coupling.g">-0.636 -0.33 0.965</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.594 -0.308 0.902</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3932 0.4632 0.7942 0.7482 -0.3408 0.5692 0.5343 0.8181 -0.2125</matrix>
                     <vector3 dictRef="g:coupling.au">-0.018 0.0074 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.413 0.995 1.417</vector3>
                     <vector3 dictRef="g:coupling.g">-0.861 0.355 0.506</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.805 0.332 0.473</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4312 0.8433 -0.321 0.8264 -0.2262 0.5157 -0.3623 0.4876 0.7944</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0231 -0.0188 0.0419</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.102 -2.52 5.622</vector3>
                     <vector3 dictRef="g:coupling.g">-1.107 -0.899 2.006</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.035 -0.84 1.875</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7315 -0.059 -0.6793 0.3771 0.865 0.331 0.568 -0.4983 0.655</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.001 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.818 -0.535 1.353</vector3>
                     <vector3 dictRef="g:coupling.g">-0.292 -0.191 0.483</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.273 -0.179 0.451</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">-0.3542 0.7065 -0.6127 -0.3652 0.4986 0.7861 0.8609 0.5022 0.0814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0014 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.085 -0.759 1.844</vector3>
                     <vector3 dictRef="g:coupling.g">-0.387 -0.271 0.658</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.362 -0.253 0.615</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7155 -0.3996 0.573 0.6078 0.7605 -0.2286 -0.3444 0.5118 0.787</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0627 -0.0535 0.1162</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.415 -7.176 15.592</vector3>
                     <vector3 dictRef="g:coupling.g">-3.003 -2.561 5.563</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.807 -2.394 5.201</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">-0.3169 0.5058 0.8023 0.5565 -0.5858 0.5891 0.768 0.6332 -0.0959</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -5.0E-4 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 -0.282 1.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 -0.1 0.512</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 -0.094 0.479</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3265 0.4389 0.8371 0.6595 0.7402 -0.1308 0.6771 -0.5094 0.5311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.035 0.336 0.7</vector3>
                     <vector3 dictRef="g:coupling.g">-0.369 0.12 0.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.345 0.112 0.233</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">0.6284 0.7442 -0.2267 -0.348 0.5295 0.7737 0.6958 -0.4073 0.5917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.001 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.945 -0.552 2.496</vector3>
                     <vector3 dictRef="g:coupling.g">-0.694 -0.197 0.891</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.649 -0.184 0.833</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">0.7577 -0.3425 0.5555 -0.3556 0.497 0.7915 0.5472 0.7973 -0.2548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 -0.001 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.718 -0.544 5.261</vector3>
                     <vector3 dictRef="g:coupling.g">-1.683 -0.194 1.877</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.574 -0.181 1.755</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">0.3427 0.4797 0.8077 -0.4124 0.8493 -0.3295 0.8441 0.2202 -0.4889</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 9.0E-4 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.322 0.12 1.202</vector3>
                     <vector3 dictRef="g:coupling.g">-0.472 0.043 0.429</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.441 0.04 0.401</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2519 0.2349 0.9388 0.6268 0.7787 -0.0266 0.7373 -0.5818 0.3435</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0034 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.756 -0.453 1.209</vector3>
                     <vector3 dictRef="g:coupling.g">-0.27 -0.162 0.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.252 -0.151 0.403</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4727 0.7391 -0.4799 0.8585 0.2634 -0.44 0.1988 0.6199 0.759</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0201 -0.0159 0.036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.693 -2.133 4.825</vector3>
                     <vector3 dictRef="g:coupling.g">-0.961 -0.761 1.722</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.898 -0.711 1.609</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1112 0.882 -0.4579 0.9583 -0.0268 -0.2844 0.2631 0.4705 0.8423</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0015 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.75 -0.197 0.947</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 -0.07 0.338</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.25 -0.066 0.316</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.546 -0.5669 0.6168 0.7528 -0.6551 0.0642 0.3677 0.4994 0.7845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0213 -0.0155 0.0368</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.863 -2.082 4.945</vector3>
                     <vector3 dictRef="g:coupling.g">-1.021 -0.743 1.764</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.955 -0.694 1.649</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">0.2931 0.8 -0.5235 0.941 -0.3384 0.0098 0.1693 0.4955 0.8519</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.0114 0.0263</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.997 -1.527 3.525</vector3>
                     <vector3 dictRef="g:coupling.g">-0.713 -0.545 1.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.666 -0.509 1.176</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">0.3344 0.5242 0.7832 -0.3971 0.832 -0.3874 0.8547 0.1815 -0.4864</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 0.0019 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.956 0.256 0.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.341 0.091 0.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.319 0.085 0.234</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">0.2348 0.8059 0.5435 0.5177 -0.5769 0.6318 0.8227 0.133 -0.5527</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -4.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.384 -0.194 1.578</vector3>
                     <vector3 dictRef="g:coupling.g">-0.494 -0.069 0.563</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.462 -0.065 0.526</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">-0.19 0.8631 -0.468 0.9243 -0.0035 -0.3817 0.331 0.5051 0.7971</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0037 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.794 -0.495 1.289</vector3>
                     <vector3 dictRef="g:coupling.g">-0.283 -0.177 0.46</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.265 -0.165 0.43</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3366 0.4941 0.8016 0.6477 0.4963 -0.578 -0.6834 0.7138 -0.153</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 0.005 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.019 0.677 1.342</vector3>
                     <vector3 dictRef="g:coupling.g">-0.72 0.242 0.479</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.673 0.226 0.448</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0981 0.6054 0.7899 0.6022 0.5958 -0.5314 0.7923 -0.5277 0.3061</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0013 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.479 -0.703 2.181</vector3>
                     <vector3 dictRef="g:coupling.g">-0.528 -0.251 0.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.493 -0.234 0.728</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">0.4411 0.4019 0.8025 0.6133 0.5179 -0.5964 -0.6553 0.7552 -0.018</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 0.002 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.857 0.263 0.594</vector3>
                     <vector3 dictRef="g:coupling.g">-0.306 0.094 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 0.088 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.364 0.8724 -0.3263 0.8517 0.17 -0.4956 0.3769 0.4583 0.8049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0152 -0.0117 0.0269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.04 -1.566 3.606</vector3>
                     <vector3 dictRef="g:coupling.g">-0.728 -0.559 1.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.681 -0.522 1.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6747 -0.0272 0.7376 -0.2374 0.9382 0.2518 0.6989 0.345 -0.6266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.604 -0.436 1.04</vector3>
                     <vector3 dictRef="g:coupling.g">-0.216 -0.156 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 -0.146 0.347</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">0.3446 0.4022 0.8482 0.346 0.7855 -0.5131 0.8727 -0.4703 -0.1316</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.436 0.949</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.156 0.339</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.146 0.317</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6832 0.4349 -0.5866 -0.638 0.7463 -0.1898 0.3552 0.5039 0.7873</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0246 -0.0198 0.0445</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.307 -2.659 5.965</vector3>
                     <vector3 dictRef="g:coupling.g">-1.18 -0.949 2.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.103 -0.887 1.99</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">0.2447 0.493 0.8349 0.7269 0.4766 -0.4945 -0.6417 0.7278 -0.2418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -8.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.719 -0.406 1.125</vector3>
                     <vector3 dictRef="g:coupling.g">-0.257 -0.145 0.402</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.24 -0.136 0.375</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2968 0.3747 0.8784 0.2602 0.8533 -0.4519 0.9188 -0.3627 -0.1558</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 1.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.596 0.046 0.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 0.016 0.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 0.015 0.183</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">-0.5438 0.799 -0.2569 0.3654 0.5009 0.7846 0.7555 0.3328 -0.5643</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -7.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.295 -0.367 1.662</vector3>
                     <vector3 dictRef="g:coupling.g">-0.462 -0.131 0.593</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.432 -0.123 0.554</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">0.7555 0.3279 -0.5672 0.3759 0.4921 0.7852 -0.5366 0.8064 -0.2485</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -7.0E-4 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.959 -0.363 2.323</vector3>
                     <vector3 dictRef="g:coupling.g">-0.699 -0.13 0.829</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.654 -0.121 0.775</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">0.3677 0.1414 0.9191 -0.6617 0.7342 0.1518 0.6534 0.664 -0.3636</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0035 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.819 -0.473 1.292</vector3>
                     <vector3 dictRef="g:coupling.g">-0.292 -0.169 0.461</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.273 -0.158 0.431</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.293 0.4655 0.8352 0.355 0.864 -0.357 0.8878 -0.1919 0.4184</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0101 0.0011 0.009</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.36 0.149 1.211</vector3>
                     <vector3 dictRef="g:coupling.g">-0.485 0.053 0.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.454 0.05 0.404</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6066 -0.5586 0.5657 0.7299 0.6733 -0.1178 -0.3151 0.4843 0.8162</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0216 -0.0156 0.0371</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.893 -2.09 4.983</vector3>
                     <vector3 dictRef="g:coupling.g">-1.032 -0.746 1.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.965 -0.697 1.662</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3633 0.7954 -0.4852 0.9269 0.3613 -0.1016 -0.0945 0.4866 0.8685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0151 -0.0116 0.0267</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.033 -1.55 3.583</vector3>
                     <vector3 dictRef="g:coupling.g">-0.725 -0.553 1.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.678 -0.517 1.195</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4159 0.7492 -0.5156 0.8962 -0.2415 0.3721 -0.1543 0.6168 0.7719</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0207 -0.0167 0.0375</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.783 -2.246 5.028</vector3>
                     <vector3 dictRef="g:coupling.g">-0.993 -0.801 1.794</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.928 -0.749 1.677</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">0.0564 0.8923 -0.448 0.9726 0.0524 0.2266 -0.2257 0.4485 0.8648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.002 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.816 -0.265 1.081</vector3>
                     <vector3 dictRef="g:coupling.g">-0.291 -0.095 0.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.272 -0.088 0.361</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">-0.285 0.4774 0.8312 0.7183 -0.4678 0.515 0.6347 0.7438 -0.2095</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0153 0.0051 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.052 0.685 1.367</vector3>
                     <vector3 dictRef="g:coupling.g">-0.732 0.244 0.488</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.685 0.228 0.456</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">-0.0953 0.5846 0.8057 0.6783 -0.5542 0.4824 0.7285 0.5925 -0.3437</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0013 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.527 -0.678 2.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.545 -0.242 0.787</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.509 -0.226 0.736</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">-0.3903 0.3798 0.8387 0.6884 -0.4846 0.5397 0.6114 0.788 -0.0723</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 0.002 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.878 0.266 0.612</vector3>
                     <vector3 dictRef="g:coupling.g">-0.313 0.095 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.293 0.089 0.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2898 0.5116 0.8089 0.3226 0.8479 -0.4207 0.9011 -0.139 0.4108</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 0.0022 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.02 0.289 0.732</vector3>
                     <vector3 dictRef="g:coupling.g">-0.364 0.103 0.261</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 0.096 0.244</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2407 0.7877 0.5671 -0.4293 -0.6104 0.6657 0.8705 -0.0832 0.4851</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -2.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.42 -0.119 1.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.507 -0.042 0.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.474 -0.04 0.513</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">0.1171 0.8683 -0.482 0.9488 0.0455 0.3125 -0.2933 0.4939 0.8186</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0036 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.776 -0.485 1.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.277 -0.173 0.45</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.259 -0.162 0.421</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7514 -0.4063 0.52 0.5869 0.7718 -0.2449 -0.3018 0.4892 0.8183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0249 -0.0201 0.045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.344 -2.693 6.038</vector3>
                     <vector3 dictRef="g:coupling.g">-1.193 -0.961 2.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.116 -0.898 2.014</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2242 0.4767 0.85 0.7835 -0.4305 0.4481 0.5795 0.7664 -0.277</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -7.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.734 -0.4 1.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.143 0.405</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.133 0.378</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">-0.2421 0.3551 0.9029 -0.3408 0.8402 -0.4218 0.9084 0.4098 0.0824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 1.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 0.053 0.554</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 0.019 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 0.018 0.185</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">0.2993 0.8859 -0.3545 0.8993 -0.1378 0.415 -0.3187 0.443 0.8379</matrix>
                     <vector3 dictRef="g:coupling.au">-0.016 -0.0124 0.0284</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.149 -1.665 3.814</vector3>
                     <vector3 dictRef="g:coupling.g">-0.767 -0.594 1.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.717 -0.555 1.272</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">-0.5988 -0.0086 0.8009 0.2378 0.953 0.188 0.7648 -0.303 0.5685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.614 -0.429 1.043</vector3>
                     <vector3 dictRef="g:coupling.g">-0.219 -0.153 0.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.205 -0.143 0.348</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">-0.3015 0.3967 0.867 -0.4236 0.759 -0.4945 0.8542 0.5164 0.0608</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.525 -0.42 0.946</vector3>
                     <vector3 dictRef="g:coupling.g">-0.187 -0.15 0.337</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.175 -0.14 0.315</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">0.8198 -0.2976 0.4892 -0.3216 0.4677 0.8233 0.4738 0.8323 -0.2877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -7.0E-4 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.978 -0.37 2.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.706 -0.132 0.838</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.66 -0.124 0.783</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4847 0.8198 -0.305 -0.3137 0.4885 0.8142 0.8165 -0.299 0.4939</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -7.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.352 -0.368 1.72</vector3>
                     <vector3 dictRef="g:coupling.g">-0.482 -0.131 0.614</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.451 -0.123 0.574</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1226 0.8838 -0.4514 0.882 0.3056 0.3587 -0.4549 0.3542 0.817</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0803 -0.0775 0.1579</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.099 -2.99 6.088</vector3>
                     <vector3 dictRef="g:coupling.g">-1.106 -1.067 2.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.034 -0.997 2.031</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</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">0.1086 0.8577 -0.5026 0.8484 -0.3434 -0.4029 0.5181 0.3826 0.7649</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0772 -0.074 0.1512</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.978 -2.852 5.83</vector3>
                     <vector3 dictRef="g:coupling.g">-1.063 -1.018 2.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.993 -0.951 1.945</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</scalar>
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                     <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">0.2751 0.7881 -0.5506 0.8524 -0.4649 -0.2395 0.4447 0.4035 0.7997</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1006 -0.0982 0.1988</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.879 -3.787 7.667</vector3>
                     <vector3 dictRef="g:coupling.g">-1.384 -1.351 2.736</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.294 -1.263 2.557</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</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">-0.2692 0.7611 -0.5901 0.8353 0.4895 0.2504 -0.4795 0.4255 0.7675</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1463 -0.144 0.2903</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.643 -5.553 11.196</vector3>
                     <vector3 dictRef="g:coupling.g">-2.014 -1.982 3.995</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.882 -1.852 3.735</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</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">0.9998 0.0032 -0.0202 0.02 -0.3533 0.9353 0.0041 0.9355 0.3533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0193 -0.0023 0.0216</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.587 -0.309 2.896</vector3>
                     <vector3 dictRef="g:coupling.g">-0.923 -0.11 1.033</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.863 -0.103 0.966</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">1.0 -0.0012 0.0046 -0.0047 -0.3876 0.9218 -7.0E-4 0.9218 0.3876</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0196 -8.0E-4 0.0204</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.636 -0.108 2.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.94 -0.038 0.979</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.879 -0.036 0.915</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3285 0.7489 0.5755 0.9445 -0.2583 -0.203 0.0034 -0.6102 0.7922</matrix>
                     <vector3 dictRef="g:coupling.au">-0.182 -0.1801 0.3621</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.021 -6.946 13.967</vector3>
                     <vector3 dictRef="g:coupling.g">-2.505 -2.478 4.984</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.342 -2.317 4.659</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT72865.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  5 07:32:10 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
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               <property dictRef="cc:virtualorbs">
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size="2165">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="206">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="204">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODO02</scalar>
                           <formula concise="C 56.0 H 32.0 N 6.0" formalCharge="0">
                              <atomArray count="56.0 32.0 6.0" elementType="C H N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">AIMARA</scalar>
                           <scalar dataType="xsd:date">2025-12-05T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">coments</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,39,42,79,82,59,62,13,16,33,36,73,76,53,56,15,18,35,38,75,78,55,58,9,11,29,31,69,71,49,51,91,92,10,12,30,32,70,72,50,52,4,1,7,8,27,28,67,68,47,48,3,2,5,6,94,93,89,90,87,88/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.1,58.1/rA:94nC3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHNNNNC2C2N1N1/rB:s1;s2;s3;s4;s1s5;;;s7;s7;s8;s8s10;s9;s9;s10;s11;s11;s12;s13s15;s13;s15;s16s18;s16;s18;s19;s22;;;s27;s27;s28;s28s30;s29;s29;s30;s31;s31;s32;s33s35;s33;s35;s36s38;s36;s38;s39;s42;;;s47;s47;s48;s48s50;s49;s49;s50;s51;s51;s52;s53s55;s53;s55;s56s58;s56;s58;s59;s62;;;s67;s67;s68;s68s70;s69;s69;s70;s71;s71;s72;s73s75;s73;s75;s76s78;s76;s78;s79;s82;s5s67s68;s6s47s48;s3s7s8;s2s27s28;s4;s1;s92;s91;/rC:-.0068,1.2395,.6863;1.2136,.6033,.2704;1.2187,-.5282,-.5148;-.0138,-1.1171,-.9331;-1.2471,-.5239,-.4818;-1.2426,.6131,.3013;2.9506,-2.3047,-.3748;3.4632,-.4808,-1.611;2.3056,-3.2663,.4076;4.3183,-2.4112,-.7089;3.4108,.6983,-2.3564;4.6478,-1.2395,-1.5008;3.0638,-4.3436,.854;1.2497,-3.1725,.6679;5.0616,-3.5025,-.247;4.5899,1.1363,-2.9525;2.4766,1.2502,-2.4722;5.8205,-.7848,-2.1136;4.4274,-4.4633,.534;2.5865,-5.1112,1.4673;6.122,-3.5925,-.493;5.7858,.4096,-2.8273;4.5798,2.0621,-3.5326;6.7453,-1.3602,-2.0314;4.9927,-5.3215,.9037;6.6938,.7815,-3.307;3.3553,.4703,1.5603;3.0124,2.3022,.2848;3.1568,-.7018,2.2759;4.5535,1.2092,1.6188;2.4588,3.2753,-.5761;4.3405,2.4028,.8023;4.2377,-1.1709,3.0343;2.2015,-1.2262,2.2581;5.6125,.7359,2.3735;3.2597,4.3562,-.898;1.4473,3.1708,-.9708;5.123,3.4839,.4552;5.4438,-.4741,3.0732;4.1261,-2.0964,3.602;6.5537,1.2855,2.4291;4.5701,4.4609,-.3945;2.8747,5.1353,-1.5573;6.1463,3.5813,.8208;6.2714,-.865,3.6681;5.1784,5.3227,-.6764;-3.4002,.561,1.5554;-2.986,2.3911,.2965;-3.2971,-.6351,2.2683;-4.5701,1.3502,1.594;-2.4109,3.3501,-.5416;-4.3025,2.5273,.7876;-4.4089,-1.0526,2.9919;-2.3778,-1.2215,2.2548;-5.6767,.9137,2.3319;-3.1861,4.4533,-.8834;-1.3965,3.2325,-.9274;-5.064,3.646,.4309;-5.5917,-.2926,3.0195;-4.3581,-1.9904,3.5504;-6.5895,1.5129,2.365;-4.4997,4.6039,-.4049;-2.763,5.2178,-1.5394;-6.086,3.7584,.8001;-6.4479,-.6507,3.5954;-5.0804,5.4825,-.6945;-2.8984,-2.3752,-.3493;-3.5059,-.5629,-1.5551;-2.2086,-3.3081,.4297;-4.2473,-2.5678,-.7172;-3.5215,.6343,-2.2734;-4.6388,-1.4029,-1.4894;-2.9008,-4.4441,.8361;-1.1686,-3.1478,.7203;-4.9241,-3.7183,-.297;-4.7125,1.0018,-2.8903;-2.6311,1.2593,-2.3463;-5.8267,-1.0165,-2.1209;-4.2448,-4.6516,.4791;-2.3862,-5.1895,1.4471;-5.9701,-3.8743,-.571;-5.8588,.1917,-2.8098;-4.7536,1.9395,-3.4499;-6.7111,-1.6559,-2.072;-4.7582,-5.5546,.8167;-6.7794,.5111,-3.3033;-2.4589,-1.1489,-.848;-2.4503,1.1884,.754;2.443,-1.1178,-.9046;2.4554,1.1373,.7132;-.0175,-2.2047,-1.8276;.0067,2.3495,1.5487;.0303,3.282,2.2501;-.0167,-3.1166,-2.5543;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=4CzIPN_triplet.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 14 14 14 14 12 12 14 14</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 2 2 2 2 0 0 2 2</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000</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:  "4CzIPN_triplet.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">2712</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">2370</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">2370</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">3706</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2712</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">8832.4893079469</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= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX=  0.270000</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=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C56H32N6(3)</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">0.0739412 0.0369652 0.0310165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  2560  2560  2560  2560  2560 MxSgAt=    94 MxSgA2=    94.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-2480.71831728517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.73840908687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020091801693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.79984259977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061433512907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80184645217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002003852398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80230123968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000454787509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80252273811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221498432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80267206087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149322756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80292554964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253488777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80305097114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125421491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80308429171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033320572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80310247576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018184055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80311240679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009931031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80311886246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006455666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312199208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003129620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312333395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001341867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312373289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312395331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312401253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312403379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312403886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312404073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312404165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312404204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312404228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312404249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2480.80312404237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000118</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">-2480.80312404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.467140086607e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.342622271206e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.645805338781e+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=  7527202816 LenX=  7512424966 LenY=  7505067310</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">2.0259</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">C C C C C C C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H N N N N C C N N</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">13 13 13 13 13 13 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 14 14 14 14 13 13 14 14</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.03444 -0.00542 0.00236 0.02877 -0.00026 -0.00369 -0.00257 -0.00306 0.00756 0.00520 0.00627 -0.00197 -0.00418 -0.00085 -0.00418 -0.00018 -0.00024 0.00276 0.00679 0.00033 0.00031 0.00048 -0.00017 -0.00058 -0.00110 -0.00028 -0.01120 -0.01066 0.01468 -0.00391 0.01835 0.01345 -0.00589 -0.00240 0.00445 -0.01573 -0.00327 -0.01241 0.00680 0.00008 -0.00124 0.02610 0.00100 0.00061 -0.00156 -0.00441 0.00076 0.00142 0.00201 0.00037 0.00185 0.00012 -0.00030 -0.00001 -0.00019 0.00015 0.00011 -0.00017 0.00068 0.00004 0.00001 0.00041 0.00001 0.00002 -0.00009 -0.00006 0.00264 0.00099 0.00234 0.00019 0.00206 0.00041 0.00017 0.00010 -0.00018 -0.00045 -0.00006 -0.00032 0.00055 0.00002 0.00004 0.00089 0.00005 0.00002 -0.00008 -0.00013 -0.00236 -0.00116 0.01052 0.04304 -0.02151 -0.02290 0.02147 0.02021</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">19.35775 -3.04377 1.32399 16.17272 -0.14571 -2.07330 -1.44308 -1.71745 4.25149 2.92434 3.52356 -1.10890 -2.34861 -1.90199 -2.34683 -0.10379 -0.52645 1.55178 3.81456 0.74463 0.70125 0.27130 -0.37291 -1.29694 -2.45729 -0.62173 -6.29825 -5.99124 8.25213 -2.19701 10.31240 7.55852 -3.30845 -5.36716 2.50239 -8.84106 -7.31608 -6.97653 3.81970 0.18025 -2.77030 14.66962 2.22853 1.37188 -3.48527 -9.84673 0.42760 0.79623 1.13038 0.20963 1.04027 0.06784 -0.16583 -0.03324 -0.10639 0.08540 0.24782 -0.09284 0.38440 0.07879 0.02716 0.22841 0.02741 0.04624 -0.20841 -0.13241 1.48524 0.55396 1.31255 0.10812 1.15556 0.22893 0.09546 0.22401 -0.10115 -0.25071 -0.13710 -0.18128 0.30854 0.04609 0.07851 0.50013 0.11336 0.03901 -0.17103 -0.28496 -0.38054 -0.18718 1.69981 6.95377 -12.08916 -12.87091 3.46843 3.26471</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">6.90733 -1.08609 0.47243 5.77083 -0.05199 -0.73980 -0.51493 -0.61283 1.51704 1.04348 1.25729 -0.39568 -0.83804 -0.67868 -0.83741 -0.03704 -0.18785 0.55371 1.36113 0.26570 0.25022 0.09681 -0.13306 -0.46278 -0.87682 -0.22185 -2.24737 -2.13782 2.94456 -0.78395 3.67972 2.69707 -1.18054 -1.91514 0.89292 -3.15471 -2.61056 -2.48940 1.36296 0.06432 -0.98851 5.23449 0.79520 0.48952 -1.24363 -3.51356 0.15258 0.28412 0.40335 0.07480 0.37120 0.02421 -0.05917 -0.01186 -0.03796 0.03047 0.08843 -0.03313 0.13716 0.02811 0.00969 0.08150 0.00978 0.01650 -0.07437 -0.04725 0.52997 0.19767 0.46835 0.03858 0.41233 0.08169 0.03406 0.07993 -0.03609 -0.08946 -0.04892 -0.06468 0.11009 0.01645 0.02801 0.17846 0.04045 0.01392 -0.06103 -0.10168 -0.13579 -0.06679 0.60653 2.48128 -4.31371 -4.59266 1.23762 1.16493</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">6.45705 -1.01529 0.44164 5.39464 -0.04861 -0.69158 -0.48136 -0.57288 1.41814 0.97545 1.17533 -0.36989 -0.78341 -0.63444 -0.78282 -0.03462 -0.17561 0.51762 1.27240 0.24838 0.23391 0.09050 -0.12439 -0.43261 -0.81966 -0.20739 -2.10087 -1.99846 2.75261 -0.73285 3.43985 2.52125 -1.10358 -1.79029 0.83471 -2.94906 -2.44038 -2.32712 1.27411 0.06013 -0.92407 4.89326 0.74336 0.45761 -1.16256 -3.28452 0.14263 0.26559 0.37705 0.06992 0.34700 0.02263 -0.05532 -0.01109 -0.03549 0.02849 0.08266 -0.03097 0.12822 0.02628 0.00906 0.07619 0.00914 0.01542 -0.06952 -0.04417 0.49542 0.18478 0.43782 0.03607 0.38545 0.07636 0.03184 0.07472 -0.03374 -0.08363 -0.04573 -0.06047 0.10292 0.01538 0.02619 0.16682 0.03781 0.01301 -0.05705 -0.09505 -0.12694 -0.06244 0.56700 2.31953 -4.03251 -4.29327 1.15694 1.08899</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">-0.183391 -0.047865 -0.029178 -0.180734 -0.057622 -0.034168 0.000874 0.004040 -0.020373 -0.022375 -0.021469 0.003800 0.010644 0.003375 0.007866 -0.003961 0.001473 -0.012541 -0.026759 0.000363 -0.000273 -0.003803 -0.001214 0.001903 -0.001853 0.000746 0.012687 0.000786 -0.056263 0.000704 -0.050920 -0.053944 0.007180 0.006946 -0.021251 0.028488 0.010518 0.014031 -0.025347 -0.000141 0.003706 -0.083505 0.003242 -0.000404 0.000945 -0.004502 0.004656 0.002390 -0.001144 0.001044 0.000472 0.000652 0.001827 0.000935 0.001297 0.001145 0.001041 0.000994 -0.000456 0.000496 0.000800 -0.000372 0.000119 0.000768 0.000681 0.000293 0.001106 0.005977 -0.000164 0.000069 -0.001776 0.000357 0.000874 -0.000006 0.000885 0.002384 0.001480 0.001677 -0.001310 -0.000214 0.000660 -0.001329 0.000710 0.000782 0.000035 0.000877 -0.000784 0.005787 -0.037560 -0.106145 -0.017730 -0.017977 -0.174152 -0.162913</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">0.010787 0.002667 0.015832 0.030876 -0.000095 0.001815 -0.003295 -0.000072 -0.004906 -0.006722 0.008496 -0.000428 0.004290 -0.000541 0.004139 -0.003671 -0.002790 -0.003962 -0.003720 0.000985 0.001048 -0.003417 -0.000023 -0.000537 0.003191 -0.000854 0.003376 -0.004897 0.005605 -0.001895 -0.027016 -0.021265 -0.001762 -0.003001 -0.007589 0.010562 -0.007684 0.010008 -0.012312 0.000035 -0.000501 -0.024174 -0.000546 0.001383 -0.002309 0.010410 -0.001864 0.002102 -0.000462 -0.002119 -0.000187 -0.000977 -0.000597 -0.001384 -0.000504 0.000733 0.000705 0.000077 -0.001721 -0.000451 -0.000395 -0.000400 0.000501 -0.000206 -0.000597 0.000275 0.004615 -0.001936 -0.000070 -0.001036 -0.000227 -0.002708 0.001230 0.001567 0.000396 -0.000541 -0.001479 -0.000318 -0.000380 0.000768 -0.000094 -0.002230 -0.000533 -0.000329 0.000472 -0.000701 -0.012477 -0.009269 -0.038484 -0.118176 0.020336 0.019873 0.016113 0.032933</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.172604 0.045198 0.013345 0.149857 0.057717 0.032354 0.002421 -0.003968 0.025279 0.029096 0.012972 -0.003371 -0.014935 -0.002834 -0.012006 0.007632 0.001317 0.016503 0.030479 -0.001348 -0.000775 0.007219 0.001237 -0.001366 -0.001339 0.000108 -0.016062 0.004110 0.050658 0.001191 0.077936 0.075208 -0.005417 -0.003945 0.028840 -0.039050 -0.002834 -0.024039 0.037659 0.000106 -0.003205 0.107679 -0.002696 -0.000980 0.001364 -0.005908 -0.002792 -0.004491 0.001606 0.001074 -0.000286 0.000325 -0.001230 0.000449 -0.000793 -0.001878 -0.001746 -0.001071 0.002177 -0.000045 -0.000405 0.000772 -0.000620 -0.000563 -0.000083 -0.000568 -0.005721 -0.004041 0.000234 0.000967 0.002003 0.002351 -0.002105 -0.001561 -0.001280 -0.001843 -0.000001 -0.001359 0.001690 -0.000554 -0.000566 0.003558 -0.000177 -0.000452 -0.000507 -0.000176 0.013261 0.003482 0.076044 0.224321 -0.002605 -0.001896 0.158039 0.129980</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">-0.011414 0.003310 0.006163 -0.003279 -0.002506 -0.001029 -0.002662 -0.000945 0.009593 0.002644 0.002345 -0.001496 -0.007179 -0.001405 -0.005186 0.002088 -0.000578 0.005042 0.009800 -0.001459 -0.000657 0.002852 0.001155 -0.002577 -0.003961 0.000939 0.007399 0.001022 -0.032214 -0.002488 -0.050798 -0.027791 0.003006 0.005124 -0.017602 0.025832 0.000652 0.014695 -0.023403 -0.001466 0.004671 -0.059819 0.003151 -0.000503 -0.005358 0.014217 -0.000080 -0.004202 0.001168 0.000329 -0.002255 -0.001040 0.000317 0.001526 -0.000205 -0.002274 -0.003006 -0.001046 0.001832 0.000588 -0.000174 0.000086 -0.001105 -0.000537 0.000446 -0.000868 0.005637 0.000214 0.002310 0.001575 -0.000883 -0.000335 0.002336 0.002952 0.001220 -0.000056 -0.001206 0.000296 -0.000051 0.001007 0.000605 -0.001903 -0.000466 0.000244 0.000899 -0.000440 -0.005131 0.005897 0.046675 -0.168762 0.000676 -0.000830 -0.002456 -0.003125</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.010259 -0.004621 -0.000859 0.004137 0.003113 0.005135 0.007842 -0.005583 0.018074 0.005490 0.000007 -0.004096 -0.006321 0.000494 -0.006632 0.001068 -0.000483 0.008822 0.020513 0.000499 -0.000244 0.004114 -0.001721 0.000010 0.002547 -0.001894 0.022305 -0.017001 -0.038851 0.004362 -0.079588 -0.045044 0.007281 -0.000002 -0.026835 0.032317 0.005776 0.021848 -0.032803 0.002232 -0.000089 -0.106689 0.000746 0.001437 0.004895 -0.009506 -0.003763 0.000015 -0.001728 0.001162 0.002371 -0.000318 -0.001788 -0.002862 -0.000983 0.000202 0.002681 -0.000318 0.001824 -0.000968 -0.000418 0.002058 0.000603 -0.000099 -0.000745 0.000340 -0.000186 0.003835 -0.002638 0.000723 0.001607 -0.001971 -0.000079 -0.002001 0.000360 0.001858 0.002949 0.000941 -0.002224 -0.000447 0.000039 -0.002359 0.000985 0.000360 -0.000365 0.000763 -0.016697 0.013880 0.087722 -0.295241 0.000828 -0.001306 -0.000450 0.004888</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.273571 -0.073861 -0.039633 -0.261008 -0.081505 -0.049787 -0.002766 -0.005059 0.036519 0.032529 0.034533 -0.002721 -0.016288 -0.000922 -0.013172 0.005986 -0.000330 0.021419 0.040546 -0.000617 -0.000616 0.007593 -0.000685 0.000637 -0.001005 -0.000298 -0.031570 -0.001948 0.097977 0.000263 0.109608 0.086515 -0.010070 -0.000400 0.040751 -0.047439 0.000957 -0.032207 0.048423 -0.001937 0.000610 0.151711 -0.000409 -0.002902 -0.002241 -0.002330 -0.001167 0.000404 0.004064 0.002007 0.002384 0.001911 -0.001352 -0.001442 -0.000375 -0.001454 -0.002191 -0.000149 0.002926 -0.000377 0.000033 0.002154 -0.000660 0.000040 -0.000096 -0.000159 0.000096 -0.001609 0.002673 0.002398 0.005451 0.002524 -0.001855 -0.002340 -0.000360 -0.001674 -0.001272 -0.000726 0.002800 -0.000705 -0.000006 0.004107 -0.000267 0.000020 -0.000240 -0.000016 0.008702 0.006858 0.088354 0.288106 0.022090 0.022279 -0.262882 -0.248596</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">0.2715 0.7753 0.5703 0.9621 -0.2021 -0.1833 0.0268 -0.5984 0.8008</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1944 -0.1829 0.3774</vector3>
                     <vector3 dictRef="g:coupling.mhz">-26.092 -24.55 50.641</vector3>
                     <vector3 dictRef="g:coupling.g">-9.31 -8.76 18.07</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.703 -8.189 16.892</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0276 0.798 0.602 0.9989 -0.045 0.0138 -0.0381 -0.6009 0.7984</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0529 -0.0481 0.101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.103 -6.452 13.555</vector3>
                     <vector3 dictRef="g:coupling.g">-2.535 -2.302 4.837</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.369 -2.152 4.521</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">0.8691 -0.3789 -0.3179 0.491 0.5829 0.6474 0.06 0.7187 -0.6927</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0316 -0.023 0.0545</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.234 -3.085 7.319</vector3>
                     <vector3 dictRef="g:coupling.g">-1.511 -1.101 2.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.412 -1.029 2.441</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">0.9999 0.0023 -0.0107 0.0049 0.7818 0.6236 0.0098 -0.6236 0.7817</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1808 -0.1773 0.3581</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.26 -23.797 48.056</vector3>
                     <vector3 dictRef="g:coupling.g">-8.656 -8.491 17.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.092 -7.938 16.03</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7384 0.5605 0.3751 0.674 -0.5943 -0.4388 0.023 -0.5768 0.8165</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0579 -0.0574 0.1154</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.775 -7.708 15.483</vector3>
                     <vector3 dictRef="g:coupling.g">-2.774 -2.75 5.525</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.594 -2.571 5.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6569 -0.5884 -0.4715 0.7526 0.5496 0.3627 0.0458 -0.5931 0.8039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0369 -0.0324 0.0694</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.956 -4.354 9.31</vector3>
                     <vector3 dictRef="g:coupling.g">-1.768 -1.554 3.322</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.653 -1.452 3.105</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7491 0.0572 -0.66 0.1351 0.9621 0.2367 0.6486 -0.2665 0.713</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0043 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.837 -0.584 1.421</vector3>
                     <vector3 dictRef="g:coupling.g">-0.299 -0.208 0.507</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.279 -0.195 0.474</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">0.3653 0.4697 0.8037 -0.4453 0.8463 -0.2922 0.8175 0.2512 -0.5183</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0095 0.0022 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.27 0.292 0.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.453 0.104 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.424 0.097 0.326</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4023 0.6993 -0.5909 0.8777 -0.4781 0.0318 0.2603 0.5314 0.8061</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0302 -0.0249 0.0552</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.059 -3.347 7.406</vector3>
                     <vector3 dictRef="g:coupling.g">-1.448 -1.194 2.643</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.354 -1.117 2.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1615 0.8428 -0.5134 0.9832 -0.1822 0.0102 0.085 0.5064 0.8581</matrix>
                     <vector3 dictRef="g:coupling.au">-0.026 -0.0228 0.0488</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.493 -3.061 6.554</vector3>
                     <vector3 dictRef="g:coupling.g">-1.246 -1.092 2.338</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.165 -1.021 2.186</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4638 0.6536 -0.598 0.8856 0.3237 -0.333 0.0241 0.6841 0.729</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0248 -0.0206 0.0454</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.323 -2.766 6.089</vector3>
                     <vector3 dictRef="g:coupling.g">-1.186 -0.987 2.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.108 -0.923 2.031</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">0.3786 0.4402 0.8142 -0.1394 0.8967 -0.42 0.915 -0.0456 -0.4008</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 0.0011 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.905 0.145 0.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.323 0.052 0.271</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.302 0.048 0.254</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2384 0.4975 0.8341 0.7251 0.4801 -0.4936 -0.646 0.7225 -0.2463</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0265 0.0102 0.0163</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.55 1.368 2.182</vector3>
                     <vector3 dictRef="g:coupling.g">-1.267 0.488 0.779</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.184 0.456 0.728</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">2.0E-4 0.3322 0.9432 0.3394 0.8872 -0.3126 0.9406 -0.3202 0.1126</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -8.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.686 -0.402 2.087</vector3>
                     <vector3 dictRef="g:coupling.g">-0.601 -0.143 0.745</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.562 -0.134 0.696</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">0.2711 0.4794 0.8347 0.8234 0.3335 -0.459 -0.4984 0.8117 -0.3044</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0217 0.0095 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.915 1.27 1.646</vector3>
                     <vector3 dictRef="g:coupling.g">-1.04 0.453 0.587</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.972 0.424 0.549</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">-0.4605 0.833 -0.3066 0.8787 0.3789 -0.2903 0.1256 0.4031 0.9065</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0034 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.943 -0.458 1.401</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.163 0.5</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.153 0.467</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1404 0.9857 0.0932 0.608 -0.1602 0.7776 0.7814 -0.0525 -0.6218</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 0.001 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.549 0.537 1.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.553 0.192 0.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.517 0.179 0.337</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1539 0.8178 -0.5545 0.9631 -0.2496 -0.1008 0.2208 0.5185 0.8261</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0175 -0.0148 0.0323</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.353 -1.982 4.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.84 -0.707 1.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.785 -0.661 1.446</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">0.7761 0.3963 -0.4906 -0.5818 0.7501 -0.3144 0.2434 0.5294 0.8127</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0347 -0.0283 0.063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.659 -3.799 8.459</vector3>
                     <vector3 dictRef="g:coupling.g">-1.663 -1.356 3.018</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.554 -1.267 2.821</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1321 0.1641 0.9776 0.7774 0.629 -5.0E-4 -0.615 0.7599 -0.2107</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -8.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.811 -0.436 1.247</vector3>
                     <vector3 dictRef="g:coupling.g">-0.289 -0.156 0.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.27 -0.145 0.416</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">0.4708 0.3596 0.8056 0.8206 0.1567 -0.5495 -0.3238 0.9199 -0.2213</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -2.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.636 -0.125 0.762</vector3>
                     <vector3 dictRef="g:coupling.g">-0.227 -0.045 0.272</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.212 -0.042 0.254</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2522 0.8872 -0.3863 0.9235 0.1015 -0.3699 0.2889 0.45 0.845</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0051 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.011 -0.689 1.7</vector3>
                     <vector3 dictRef="g:coupling.g">-0.361 -0.246 0.607</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.337 -0.23 0.567</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8744 -0.329 0.3566 0.112 0.852 0.5113 -0.4721 -0.4072 0.7819</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -3.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.254 -0.15 1.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.448 -0.054 0.501</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.418 -0.05 0.469</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4546 0.7656 -0.4553 0.2975 0.3513 0.8878 0.8395 -0.539 -0.0681</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0011 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.305 -0.593 1.898</vector3>
                     <vector3 dictRef="g:coupling.g">-0.466 -0.211 0.677</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.435 -0.198 0.633</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8129 0.3355 -0.4761 0.2917 0.4731 0.8313 -0.5042 0.8146 -0.2867</matrix>
                     <vector3 dictRef="g:coupling.au">-0.005 -0.001 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.657 -0.543 3.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.948 -0.194 1.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.886 -0.181 1.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6407 -0.4972 0.5851 0.1502 0.8284 0.5396 0.753 0.2578 -0.6054</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -9.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.914 -0.468 1.382</vector3>
                     <vector3 dictRef="g:coupling.g">-0.326 -0.167 0.493</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.305 -0.156 0.461</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3502 0.5284 0.7734 0.7746 0.6276 -0.0781 0.5266 -0.5717 0.6291</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0477 0.0164 0.0313</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.405 2.205 4.2</vector3>
                     <vector3 dictRef="g:coupling.g">-2.286 0.787 1.499</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.137 0.736 1.401</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">0.7371 0.0572 0.6734 -0.1003 0.9946 0.0254 -0.6683 -0.0862 0.7389</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0147 -0.005 0.0197</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.968 -0.678 2.646</vector3>
                     <vector3 dictRef="g:coupling.g">-0.702 -0.242 0.944</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.656 -0.226 0.882</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">0.2573 0.7945 -0.5501 0.9342 -0.0589 0.3519 -0.2472 0.6044 0.7573</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0727 -0.0689 0.1415</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.752 -9.241 18.993</vector3>
                     <vector3 dictRef="g:coupling.g">-3.48 -3.298 6.777</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.253 -3.083 6.335</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6459 0.5848 -0.4908 -0.2941 0.7838 0.5469 0.7045 -0.2089 0.6782</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -8.0E-4 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.653 -0.104 0.757</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 -0.037 0.27</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.035 0.253</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0657 0.8576 -0.5101 0.926 0.1381 0.3514 -0.3718 0.4954 0.7851</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0961 -0.0887 0.1848</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.896 -11.903 24.798</vector3>
                     <vector3 dictRef="g:coupling.g">-4.601 -4.247 8.849</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.301 -3.97 8.272</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2559 0.866 -0.4296 0.9303 -0.0999 0.3528 -0.2627 0.4899 0.8313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0724 -0.068 0.1404</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.714 -9.131 18.845</vector3>
                     <vector3 dictRef="g:coupling.g">-3.466 -3.258 6.724</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.24 -3.046 6.286</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">-0.3081 0.585 0.7502 0.4448 0.7857 -0.43 0.841 -0.2013 0.5023</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0163 0.0055 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.182 0.731 1.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.779 0.261 0.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.728 0.244 0.484</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">-0.3727 0.8886 0.2675 0.115 -0.2418 0.9635 0.9208 0.3898 -0.0121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0038 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.812 -2.051 4.863</vector3>
                     <vector3 dictRef="g:coupling.g">-1.003 -0.732 1.735</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.938 -0.684 1.622</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1348 0.8568 -0.4978 0.93 0.064 0.362 -0.342 0.5117 0.7882</matrix>
                     <vector3 dictRef="g:coupling.au">-0.034 -0.0329 0.0669</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.567 -4.416 8.983</vector3>
                     <vector3 dictRef="g:coupling.g">-1.63 -1.576 3.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.523 -1.473 2.996</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">-0.3462 0.4989 0.7945 -0.5129 0.6085 -0.6055 0.7855 0.6172 -0.0453</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0829 0.036 0.0469</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.126 4.83 6.296</vector3>
                     <vector3 dictRef="g:coupling.g">-3.97 1.724 2.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.711 1.611 2.1</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">0.0366 0.9733 -0.2264 -0.3515 0.2246 0.9088 0.9355 0.0463 0.3504</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0048 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.205 -2.578 6.783</vector3>
                     <vector3 dictRef="g:coupling.g">-1.501 -0.92 2.42</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.403 -0.86 2.263</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3622 0.4859 0.7954 0.909 -0.0046 0.4168 0.2062 0.874 -0.44</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0537 0.024 0.0297</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.201 3.217 3.984</vector3>
                     <vector3 dictRef="g:coupling.g">-2.57 1.148 1.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.402 1.073 1.329</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.573 0.785 -0.2355 0.7409 -0.3734 0.5582 -0.3503 0.4944 0.7956</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0439 -0.0383 0.0822</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.894 -5.135 11.029</vector3>
                     <vector3 dictRef="g:coupling.g">-2.103 -1.832 3.936</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.966 -1.713 3.679</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6113 0.2399 0.7541 0.5597 0.8047 0.1977 0.5595 -0.543 0.6263</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0015 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.238 -0.779 2.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.442 -0.278 0.72</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.413 -0.26 0.673</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">-0.4196 0.6759 -0.6058 -0.347 0.4973 0.7952 0.8388 0.5439 0.0259</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0028 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.106 -1.486 3.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.751 -0.53 1.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.702 -0.496 1.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7466 -0.3631 0.5574 0.5704 0.7806 -0.2556 -0.3423 0.5088 0.7899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1341 -0.1176 0.2516</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.99 -15.776 33.765</vector3>
                     <vector3 dictRef="g:coupling.g">-6.419 -5.629 12.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-6.001 -5.262 11.263</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">-0.3361 0.5071 0.7936 -0.3566 0.7114 -0.6056 0.8717 0.4865 0.0582</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0018 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.746 -0.948 2.695</vector3>
                     <vector3 dictRef="g:coupling.g">-0.623 -0.338 0.962</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.583 -0.316 0.899</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3282 0.4756 0.8161 0.8982 0.4245 0.1138 -0.2923 0.7704 -0.5665</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -5.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.733 -0.245 1.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.618 -0.087 0.706</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.578 -0.082 0.66</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">0.655 0.7288 -0.1998 -0.3374 0.5186 0.7856 0.6761 -0.4471 0.5856</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0022 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.474 -1.183 4.656</vector3>
                     <vector3 dictRef="g:coupling.g">-1.239 -0.422 1.662</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.159 -0.395 1.553</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">0.7633 -0.3408 0.5488 -0.3478 0.499 0.7937 0.5443 0.7968 -0.2624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 -0.0032 0.0209</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.435 -1.711 11.146</vector3>
                     <vector3 dictRef="g:coupling.g">-3.367 -0.611 3.977</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.147 -0.571 3.718</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">0.3486 0.356 0.867 -0.1792 0.9333 -0.3112 0.92 0.0469 -0.3892</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0015 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.642 -0.196 0.838</vector3>
                     <vector3 dictRef="g:coupling.g">-0.229 -0.07 0.299</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.214 -0.065 0.279</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.063 -0.1003 0.993 0.6929 0.7116 0.1159 0.7183 -0.6953 -0.0247</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0019 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.608 -0.258 0.866</vector3>
                     <vector3 dictRef="g:coupling.g">-0.217 -0.092 0.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.203 -0.086 0.289</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4881 0.6681 -0.5616 0.865 0.456 -0.2092 -0.1164 0.5879 0.8005</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -1.0E-4 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.635 -0.015 0.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.227 -0.005 0.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.212 -0.005 0.217</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0538 0.8939 -0.4449 0.8303 -0.2875 -0.4774 0.5547 0.3438 0.7577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 3.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.416 0.035 0.381</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 0.013 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 0.012 0.127</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5351 -0.5885 0.6061 -0.0836 0.7508 0.6552 0.8407 -0.2999 0.4509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 0.0021 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.63 0.288 0.342</vector3>
                     <vector3 dictRef="g:coupling.g">-0.225 0.103 0.122</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 0.096 0.114</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">0.2173 0.819 -0.5311 0.8331 0.1279 0.5381 -0.5086 0.5594 0.6545</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 3.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.334 0.039 0.296</vector3>
                     <vector3 dictRef="g:coupling.g">-0.119 0.014 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 0.013 0.099</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">0.2918 0.4903 0.8213 -0.4328 0.8334 -0.3437 0.8529 0.2552 -0.4554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -2.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.359 -0.027 0.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.128 -0.01 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.009 0.129</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">0.4345 0.5058 0.7452 -0.5786 0.7908 -0.1995 0.6903 0.3445 -0.6363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0021 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.173 -1.14 2.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.419 -0.407 0.825</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.391 -0.38 0.772</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">0.339 0.4336 0.8349 -0.1376 0.9008 -0.4119 0.9307 -0.0247 -0.365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.186 -0.04 0.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.014 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.014 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.259 0.5138 0.8179 0.6732 0.5112 -0.5343 0.6927 -0.6889 0.2135</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -7.0E-4 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.366 -0.1 0.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.036 0.166</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.033 0.155</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4246 0.1634 0.8905 0.6136 0.7751 0.1503 0.6657 -0.6103 0.4294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0021 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.828 -1.12 2.948</vector3>
                     <vector3 dictRef="g:coupling.g">-0.652 -0.4 1.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.61 -0.374 0.983</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">0.2851 0.3317 0.8993 0.4617 0.7747 -0.4321 0.84 -0.5384 -0.0677</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -5.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.062 0.227</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.022 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.021 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3165 0.8816 -0.3502 0.8489 0.0984 -0.5193 0.4233 0.4617 0.7795</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0014 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.475 -0.182 0.658</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.065 0.235</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.061 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.656 -0.4216 0.626 0.0248 0.8411 0.5404 0.7544 0.3389 -0.5622</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.43 -0.361 0.791</vector3>
                     <vector3 dictRef="g:coupling.g">-0.153 -0.129 0.282</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.143 -0.12 0.264</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">0.3131 0.1618 0.9358 0.0735 0.9783 -0.1937 0.9469 -0.1295 -0.2944</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.287 -0.221 0.509</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.079 0.181</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.074 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5256 -0.5589 0.6414 0.7249 -0.6889 -0.0062 0.4453 0.4617 0.7672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -5.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.375 -0.063 0.438</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.023 0.156</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.021 0.146</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">-0.3889 0.1183 0.9137 0.6931 0.6909 0.2056 -0.6069 0.7132 -0.3507</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.429 0.942</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.153 0.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.143 0.314</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0741 3.0E-4 0.9972 0.4031 0.9147 -0.0302 0.9122 -0.4042 -0.0677</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.304 -0.237 0.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.084 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.079 0.18</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">-0.427 0.8387 -0.338 0.3338 0.4936 0.8031 0.8404 0.2301 -0.4907</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.419 -0.241 0.661</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.086 0.236</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.081 0.22</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">-0.5435 -0.3454 0.7651 0.4533 0.6464 0.6138 0.7065 -0.6804 0.1947</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.394 -0.258 0.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.092 0.233</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.086 0.217</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">0.0631 -0.0436 0.9971 0.8029 -0.5912 -0.0767 0.5928 0.8053 -0.0023</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.003 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.77 -0.406 1.176</vector3>
                     <vector3 dictRef="g:coupling.g">-0.275 -0.145 0.42</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.257 -0.136 0.392</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2902 0.3678 0.8835 0.1501 0.9293 -0.3375 0.9451 -0.0347 0.3249</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0013 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.801 -0.177 0.978</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.063 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.059 0.326</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5799 -0.5751 0.5771 0.7311 0.6799 -0.0571 -0.3595 0.455 0.8147</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 0.0022 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.682 0.294 0.388</vector3>
                     <vector3 dictRef="g:coupling.g">-0.243 0.105 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.227 0.098 0.129</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3265 0.8317 -0.4491 0.8404 0.0379 -0.5407 0.4326 0.5539 0.7113</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -3.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.396 -0.044 0.439</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.016 0.157</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.132 -0.015 0.147</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4219 0.6868 -0.5919 0.9026 -0.3795 0.2031 0.0851 0.6199 0.78</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.001 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.734 -0.14 0.874</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.05 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.047 0.291</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">-0.1209 0.9043 -0.4094 0.8896 0.2817 0.3596 -0.4405 0.3207 0.8385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -5.0E-4 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.511 -0.073 0.584</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.026 0.208</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 -0.024 0.195</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">-0.2669 0.4907 0.8295 0.7422 -0.4444 0.5016 0.6147 0.7495 -0.2456</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -6.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.426 -0.078 0.504</vector3>
                     <vector3 dictRef="g:coupling.g">-0.152 -0.028 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.142 -0.026 0.168</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">0.406 0.1956 0.8927 0.7206 -0.6693 -0.1811 0.562 0.7168 -0.4127</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0022 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.592 -1.198 2.79</vector3>
                     <vector3 dictRef="g:coupling.g">-0.568 -0.427 0.996</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.531 -0.4 0.931</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">-0.3088 0.3564 0.8818 -0.5507 0.6889 -0.4713 0.7755 0.6311 0.0165</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -3.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.208 -0.045 0.253</vector3>
                     <vector3 dictRef="g:coupling.g">-0.074 -0.016 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.069 -0.015 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2635 0.4836 0.8347 0.3482 0.8546 -0.3852 0.8996 -0.1891 0.3936</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 2.0E-4 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.456 0.026 0.431</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 0.009 0.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 0.009 0.144</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4319 0.4732 0.7679 0.5039 0.8327 -0.2298 0.7481 -0.2877 0.598</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0019 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.304 -0.991 2.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.465 -0.354 0.819</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.435 -0.331 0.766</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">-0.2572 0.4226 0.869 0.0766 0.9054 -0.4176 0.9633 0.0408 0.2652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 0.0 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.267 0.006 0.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 0.002 0.093</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 0.002 0.087</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6201 -0.535 0.5738 0.7135 0.6886 -0.1291 -0.3261 0.4895 0.8087</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.001 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.446 -0.128 0.574</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.046 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.043 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3782 0.1607 0.9117 0.7804 -0.585 -0.2207 0.4979 0.7949 -0.3466</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.461 -0.449 0.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.16 0.325</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.15 0.304</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">-0.0988 0.1382 0.9855 -0.4755 0.8634 -0.1688 0.8742 0.4853 0.0196</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.305 -0.227 0.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.081 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.076 0.177</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">0.2505 0.8905 -0.3798 0.9045 -0.0754 0.4197 -0.3451 0.4487 0.8244</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0023 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.606 -0.304 0.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.216 -0.108 0.325</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.202 -0.101 0.304</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">-0.5712 -0.1849 0.7997 0.1085 0.9487 0.2969 0.8136 -0.2563 0.5219</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.437 -0.357 0.794</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.127 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.119 0.265</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">-0.2906 0.227 0.9295 -0.1186 0.9554 -0.2704 0.9495 0.1888 0.2507</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.299 -0.195 0.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.07 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.065 0.165</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">0.6991 -0.3873 0.6011 -0.366 0.5283 0.7661 0.6143 0.7556 -0.2276</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.415 -0.266 0.68</vector3>
                     <vector3 dictRef="g:coupling.g">-0.148 -0.095 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.089 0.227</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3757 0.844 -0.3827 -0.2978 0.501 0.8126 0.8776 -0.1913 0.4396</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.475 -0.248 0.723</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.089 0.258</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.083 0.241</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">0.0032 0.9567 -0.2912 0.846 0.1526 0.5108 -0.5331 0.248 0.8089</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0151 -0.0118 0.0269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.584 -0.455 1.039</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.162 0.371</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.195 -0.152 0.347</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</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">0.0235 0.9088 -0.4166 0.7147 -0.3067 -0.6286 0.6991 0.283 0.6567</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.009 0.0212</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.473 -0.345 0.818</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.123 0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.115 0.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</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">0.3347 0.741 -0.5822 0.8387 -0.5159 -0.1744 0.4296 0.43 0.7941</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0868 -0.0845 0.1713</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.349 -3.259 6.608</vector3>
                     <vector3 dictRef="g:coupling.g">-1.195 -1.163 2.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.117 -1.087 2.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</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">0.1881 0.8968 -0.4004 0.871 0.0361 0.49 -0.4539 0.4409 0.7743</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2822 -0.2792 0.5615</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.885 -10.77 21.654</vector3>
                     <vector3 dictRef="g:coupling.g">-3.884 -3.843 7.727</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.631 -3.592 7.223</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</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">0.9806 0.0848 -0.1765 0.1949 -0.5126 0.8362 0.0196 0.8544 0.5192</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0178 -0.016 0.0338</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.391 -2.141 4.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.853 -0.764 1.617</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.798 -0.714 1.512</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">0.9628 -0.1205 0.2417 -0.2687 -0.5166 0.813 -0.0269 0.8477 0.5298</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0182 -0.0156 0.0338</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.442 -2.096 4.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.872 -0.748 1.619</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.815 -0.699 1.514</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">92</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.19 0.7797 0.5966 0.9818 -0.1496 -0.1172 0.0021 -0.608 0.7939</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1856 -0.1737 0.3594</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.16 -6.7 13.86</vector3>
                     <vector3 dictRef="g:coupling.g">-2.555 -2.391 4.946</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.388 -2.235 4.623</vector3>
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                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT201249S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  5 11:06:50 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">3-A.</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">60.9724 -17.9531 -43.0194 16.0009 9.5415 -61.9936</array>
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               <property dictRef="cc:virtualorbs">
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size="2165">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="206">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="204">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODO02</scalar>
                           <formula concise="C 56.0 H 32.0 N 6.0" formalCharge="0">
                              <atomArray count="56.0 32.0 6.0" elementType="C H N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">AIMARA</scalar>
                           <scalar dataType="xsd:date">2025-12-05T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">coments</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,22,39,42,79,82,59,62,13,16,33,36,73,76,53,56,15,18,35,38,75,78,55,58,9,11,29,31,69,71,49,51,91,92,10,12,30,32,70,72,50,52,4,1,7,8,27,28,67,68,47,48,3,2,5,6,94,93,89,90,87,88/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.3,36.3,37.3,38.3,39.3,40.3,41.3,42.3,43.3,44.3,45.3,46.3,47.3,48.3,49.3,50.3,51.3,52.3,53.3,54.3,55.3,56.3,57.1,58.1/rA:94nC3C3C3C3C3C3C3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHC3C3C3C3C3C3C3HC3C3HC3C3HHC3HHHHNNNNC2C2N1N1/rB:s1;s2;s3;s4;s1s5;;;s7;s7;s8;s8s10;s9;s9;s10;s11;s11;s12;s13s15;s13;s15;s16s18;s16;s18;s19;s22;;;s27;s27;s28;s28s30;s29;s29;s30;s31;s31;s32;s33s35;s33;s35;s36s38;s36;s38;s39;s42;;;s47;s47;s48;s48s50;s49;s49;s50;s51;s51;s52;s53s55;s53;s55;s56s58;s56;s58;s59;s62;;;s67;s67;s68;s68s70;s69;s69;s70;s71;s71;s72;s73s75;s73;s75;s76s78;s76;s78;s79;s82;s5s67s68;s6s47s48;s3s7s8;s2s27s28;s4;s1;s92;s91;/rC:-.0068,1.2395,.6863;1.2136,.6033,.2704;1.2187,-.5282,-.5148;-.0138,-1.1171,-.9331;-1.2471,-.5239,-.4818;-1.2426,.6131,.3013;2.9506,-2.3047,-.3748;3.4632,-.4808,-1.611;2.3056,-3.2663,.4076;4.3183,-2.4112,-.7089;3.4108,.6983,-2.3564;4.6478,-1.2395,-1.5008;3.0638,-4.3436,.854;1.2497,-3.1725,.6679;5.0616,-3.5025,-.247;4.5899,1.1363,-2.9525;2.4766,1.2502,-2.4722;5.8205,-.7848,-2.1136;4.4274,-4.4633,.534;2.5865,-5.1112,1.4673;6.122,-3.5925,-.493;5.7858,.4096,-2.8273;4.5798,2.0621,-3.5326;6.7453,-1.3602,-2.0314;4.9927,-5.3215,.9037;6.6938,.7815,-3.307;3.3553,.4703,1.5603;3.0124,2.3022,.2848;3.1568,-.7018,2.2759;4.5535,1.2092,1.6188;2.4588,3.2753,-.5761;4.3405,2.4028,.8023;4.2377,-1.1709,3.0343;2.2015,-1.2262,2.2581;5.6125,.7359,2.3735;3.2597,4.3562,-.898;1.4473,3.1708,-.9708;5.123,3.4839,.4552;5.4438,-.4741,3.0732;4.1261,-2.0964,3.602;6.5537,1.2855,2.4291;4.5701,4.4609,-.3945;2.8747,5.1353,-1.5573;6.1463,3.5813,.8208;6.2714,-.865,3.6681;5.1784,5.3227,-.6764;-3.4002,.561,1.5554;-2.986,2.3911,.2965;-3.2971,-.6351,2.2683;-4.5701,1.3502,1.594;-2.4109,3.3501,-.5416;-4.3025,2.5273,.7876;-4.4089,-1.0526,2.9919;-2.3778,-1.2215,2.2548;-5.6767,.9137,2.3319;-3.1861,4.4533,-.8834;-1.3965,3.2325,-.9274;-5.064,3.646,.4309;-5.5917,-.2926,3.0195;-4.3581,-1.9904,3.5504;-6.5895,1.5129,2.365;-4.4997,4.6039,-.4049;-2.763,5.2178,-1.5394;-6.086,3.7584,.8001;-6.4479,-.6507,3.5954;-5.0804,5.4825,-.6945;-2.8984,-2.3752,-.3493;-3.5059,-.5629,-1.5551;-2.2086,-3.3081,.4297;-4.2473,-2.5678,-.7172;-3.5215,.6343,-2.2734;-4.6388,-1.4029,-1.4894;-2.9008,-4.4441,.8361;-1.1686,-3.1478,.7203;-4.9241,-3.7183,-.297;-4.7125,1.0018,-2.8903;-2.6311,1.2593,-2.3463;-5.8267,-1.0165,-2.1209;-4.2448,-4.6516,.4791;-2.3862,-5.1895,1.4471;-5.9701,-3.8743,-.571;-5.8588,.1917,-2.8098;-4.7536,1.9395,-3.4499;-6.7111,-1.6559,-2.072;-4.7582,-5.5546,.8167;-6.7794,.5111,-3.3033;-2.4589,-1.1489,-.848;-2.4503,1.1884,.754;2.443,-1.1178,-.9046;2.4554,1.1373,.7132;-.0175,-2.2047,-1.8276;.0067,2.3495,1.5487;.0303,3.282,2.2501;-.0167,-3.1166,-2.5543;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=4CzIPN_triplet.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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">12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 12 12 12 12 12 12 12 1 12 12 1 12 12 1 1 12 1 1 1 1 14 14 14 14 12 12 14 14</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 14.0030740 14.0030740</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="94">0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 0 0 0 0 0 0 0 1 0 0 1 0 0 1 1 0 1 1 1 1 2 2 2 2 0 0 2 2</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="94">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 4.5500000 4.5500000</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:  "4CzIPN_triplet.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">2712</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">2370</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">2370</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">3706</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2712</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">8832.4893079469</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= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX=  0.250000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.750000  0.750000  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=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1709999433</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</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">C56H32N6(3)</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">0.0739412 0.0369652 0.0310165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  2560  2560  2560  2560  2560 MxSgAt=    94 MxSgA2=    94.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-2479.85725194691</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.87028328050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013031333594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90415455326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033871272757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90921548754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005060934276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90943520761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219720074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90945894064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023733030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946382188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004881240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946625052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002428644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946765441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001403887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946827901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000624605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946850724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946860786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946868342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946871960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946873133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946873653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946873884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946874008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946874069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946874095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946874093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2479.90946874108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</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">-2479.90946874</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.466400139364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.342428557387e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.645672803077e+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=  7527202816 LenX=  7512424966 LenY=  7505067310</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">2.0296</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">C C C C C C C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H C C C C C C C H C C H C C H H C H H H H N N N N C C N N</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="94">13 13 13 13 13 13 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 13 13 13 13 13 13 13 1 13 13 1 13 13 1 1 13 1 1 1 1 14 14 14 14 13 13 14 14</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">0.02097 -0.00759 0.00142 0.01657 -0.00386 -0.00515 -0.00352 -0.00312 0.00362 0.00304 0.00305 -0.00145 -0.00372 -0.00072 -0.00341 -0.00097 -0.00019 0.00094 0.00395 0.00034 0.00032 0.00002 -0.00002 -0.00035 -0.00085 -0.00020 -0.00932 -0.01275 0.00803 -0.00305 0.01055 0.00728 -0.00558 -0.00156 0.00042 -0.01274 -0.00239 -0.01028 0.00303 0.00026 -0.00068 0.01390 0.00105 0.00072 -0.00109 -0.00307 0.00037 0.00101 0.00119 0.00025 0.00057 0.00010 -0.00043 -0.00009 -0.00024 -0.00006 -0.00005 -0.00023 0.00051 0.00004 0.00002 0.00027 0.00002 0.00003 -0.00009 -0.00007 0.00206 0.00046 0.00058 0.00015 0.00125 0.00022 -0.00009 -0.00006 -0.00024 -0.00056 -0.00012 -0.00036 0.00035 0.00003 0.00005 0.00064 0.00006 0.00003 -0.00008 -0.00011 -0.00095 0.00016 0.01107 0.03444 -0.02320 -0.02510 0.01134 0.01063</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">11.78670 -4.26472 0.79897 9.31624 -2.17150 -2.89691 -1.97804 -1.75546 2.03717 1.71126 1.71195 -0.81357 -2.08918 -1.61472 -1.91910 -0.54660 -0.43117 0.53033 2.21880 0.75592 0.71994 0.01179 -0.04820 -0.78996 -1.90054 -0.44701 -5.23979 -7.16865 4.51367 -1.71173 5.92967 4.09465 -3.13501 -3.47730 0.23437 -7.16149 -5.34879 -5.77629 1.70315 0.58391 -1.52972 7.81135 2.34446 1.61301 -2.44645 -6.86966 0.20944 0.56784 0.67153 0.14321 0.32153 0.05603 -0.24031 -0.20864 -0.13303 -0.03579 -0.11418 -0.12780 0.28530 0.09554 0.04804 0.15187 0.04969 0.07718 -0.19484 -0.15285 1.15955 0.25969 0.32707 0.08501 0.70076 0.12307 -0.05201 -0.14417 -0.13259 -0.31398 -0.27378 -0.20391 0.19744 0.06452 0.11457 0.35810 0.13026 0.05919 -0.18710 -0.25627 -0.15311 0.02570 1.78802 5.56366 -13.04177 -14.11112 1.83151 1.71792</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">4.20579 -1.52176 0.28509 3.32427 -0.77484 -1.03369 -0.70581 -0.62639 0.72691 0.61062 0.61087 -0.29030 -0.74547 -0.57617 -0.68478 -0.19504 -0.15385 0.18923 0.79172 0.26973 0.25689 0.00421 -0.01720 -0.28188 -0.67816 -0.15950 -1.86969 -2.55795 1.61059 -0.61079 2.11585 1.46107 -1.11865 -1.24079 0.08363 -2.55540 -1.90858 -2.06112 0.60773 0.20835 -0.54584 2.78728 0.83656 0.57556 -0.87295 -2.45127 0.07473 0.20262 0.23962 0.05110 0.11473 0.01999 -0.08575 -0.07445 -0.04747 -0.01277 -0.04074 -0.04560 0.10180 0.03409 0.01714 0.05419 0.01773 0.02754 -0.06952 -0.05454 0.41376 0.09266 0.11671 0.03034 0.25005 0.04391 -0.01856 -0.05144 -0.04731 -0.11204 -0.09769 -0.07276 0.07045 0.02302 0.04088 0.12778 0.04648 0.02112 -0.06676 -0.09144 -0.05463 0.00917 0.63801 1.98525 -4.65363 -5.03520 0.65353 0.61300</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="94">3.93162 -1.42256 0.26651 3.10756 -0.72433 -0.96630 -0.65980 -0.58556 0.67953 0.57081 0.57104 -0.27138 -0.69688 -0.53861 -0.64014 -0.18233 -0.14382 0.17690 0.74011 0.25215 0.24015 0.00393 -0.01608 -0.26350 -0.63395 -0.14911 -1.74781 -2.39120 1.50560 -0.57097 1.97792 1.36583 -1.04573 -1.15990 0.07818 -2.38882 -1.78416 -1.92676 0.56811 0.19477 -0.51026 2.60558 0.78203 0.53804 -0.81605 -2.29147 0.06986 0.18941 0.22400 0.04777 0.10725 0.01869 -0.08016 -0.06959 -0.04438 -0.01194 -0.03809 -0.04263 0.09517 0.03187 0.01603 0.05066 0.01658 0.02574 -0.06499 -0.05099 0.38679 0.08662 0.10910 0.02836 0.23375 0.04105 -0.01735 -0.04809 -0.04423 -0.10473 -0.09132 -0.06802 0.06586 0.02152 0.03822 0.11945 0.04345 0.01975 -0.06241 -0.08548 -0.05107 0.00857 0.59642 1.85584 -4.35026 -4.70696 0.61093 0.57304</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">-0.175969 -0.044155 -0.030467 -0.174476 -0.056363 -0.034836 0.002409 0.004982 -0.023508 -0.021189 -0.021067 0.003094 0.011073 0.002118 0.007543 -0.001982 0.000850 -0.011180 -0.026753 0.000399 0.000033 -0.004830 -0.000896 0.001555 -0.001966 0.000692 0.012532 0.006126 -0.053771 -0.001036 -0.052118 -0.049511 0.008030 0.005290 -0.018145 0.028142 0.008078 0.013125 -0.025221 0.000047 0.002829 -0.076083 0.002952 0.000057 0.000630 -0.004519 0.004846 0.002459 -0.002147 0.000921 -0.001125 0.000161 0.001944 0.000850 0.001300 0.001459 0.000660 0.001034 -0.000831 0.000503 0.000803 -0.000889 0.000141 0.000768 0.000656 0.000241 0.001294 0.006146 -0.002222 -0.000460 -0.002769 0.000248 0.001262 -0.000551 0.000946 0.002536 0.001368 0.001714 -0.001950 -0.000169 0.000669 -0.001834 0.000719 0.000790 -0.000027 0.000845 -0.003861 0.004530 -0.048013 -0.117704 -0.022481 -0.022445 -0.178453 -0.165820</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="94">0.011713 0.003322 0.016929 0.032112 0.001128 0.002476 -0.001839 -0.000138 -0.003913 -0.006323 0.009077 -0.000578 0.004164 -0.000125 0.004101 -0.003386 -0.002707 -0.003348 -0.004128 0.000988 0.000904 -0.003638 -0.000197 -0.000517 0.002878 -0.000908 0.002728 -0.000677 0.007300 -0.002217 -0.023510 -0.019099 -0.001504 -0.002673 -0.005906 0.010596 -0.006406 0.009552 -0.011562 -0.000014 -0.000444 -0.023640 -0.000197 0.001189 -0.002218 0.008336 -0.001838 0.002359 -0.000315 -0.002259 0.000115 -0.001067 -0.000510 -0.001399 -0.000492 0.000596 0.000726 0.000250 -0.001921 -0.000450 -0.000385 -0.000581 0.000468 -0.000185 -0.000630 0.000321 0.004823 -0.001858 0.000320 -0.001139 -0.000110 -0.002892 0.001028 0.001595 0.000598 -0.000434 -0.001490 -0.000308 -0.000610 0.000713 -0.000077 -0.002450 -0.000523 -0.000315 0.000508 -0.000735 -0.017191 -0.013172 -0.048904 -0.129564 0.025165 0.025524 0.008272 0.027301</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="94">0.164256 0.040832 0.013538 0.142364 0.055236 0.032360 -0.000570 -0.004844 0.027421 0.027512 0.011990 -0.002516 -0.015237 -0.001992 -0.011644 0.005368 0.001857 0.014528 0.030881 -0.001387 -0.000937 0.008468 0.001092 -0.001039 -0.000912 0.000217 -0.015261 -0.005449 0.046471 0.003253 0.075628 0.068610 -0.006526 -0.002618 0.024051 -0.038738 -0.001672 -0.022677 0.036783 -0.000033 -0.002385 0.099723 -0.002755 -0.001246 0.001588 -0.003818 -0.003008 -0.004818 0.002463 0.001338 0.001010 0.000906 -0.001433 0.000549 -0.000808 -0.002055 -0.001386 -0.001284 0.002752 -0.000053 -0.000418 0.001470 -0.000609 -0.000583 -0.000026 -0.000561 -0.006118 -0.004288 0.001902 0.001599 0.002880 0.002644 -0.002290 -0.001044 -0.001544 -0.002102 0.000122 -0.001406 0.002561 -0.000544 -0.000591 0.004284 -0.000195 -0.000476 -0.000481 -0.000110 0.021051 0.008642 0.096917 0.247268 -0.002684 -0.003079 0.170181 0.138520</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">-0.011614 0.002501 0.007307 -0.003056 -0.004073 0.000273 -0.004071 -0.000753 0.010384 0.001675 0.002863 -0.001300 -0.006943 -0.001152 -0.005167 0.001350 0.000067 0.004754 0.010739 -0.001448 -0.000639 0.003286 0.001068 -0.002097 -0.003486 0.000975 0.006144 0.007029 -0.030339 -0.003267 -0.049195 -0.023716 0.003807 0.003566 -0.015353 0.025091 0.000424 0.013928 -0.022357 -0.001266 0.003530 -0.057661 0.003196 -0.000284 -0.004902 0.011045 -0.000187 -0.004595 0.001624 0.000478 -0.001432 -0.001017 0.000107 0.001525 -0.000192 -0.002258 -0.002849 -0.001185 0.002157 0.000578 -0.000186 0.000588 -0.001119 -0.000531 0.000489 -0.000893 0.005969 0.000340 0.001350 0.001628 -0.001314 -0.000513 0.002240 0.002726 0.001342 0.000116 -0.001232 0.000257 -0.000515 0.001028 0.000592 -0.002174 -0.000464 0.000256 0.000916 -0.000482 -0.006847 0.008156 0.056768 -0.185787 0.000734 -0.000621 -0.002696 -0.003399</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="94">0.010312 -0.005195 -0.000035 0.003760 0.001547 0.006815 0.006578 -0.006306 0.018962 0.004184 -0.001050 -0.003857 -0.006595 0.001016 -0.006615 -0.000175 -0.000211 0.007411 0.020276 0.000436 -0.000314 0.005058 -0.001671 -0.000044 0.002507 -0.001815 0.022511 -0.007747 -0.033599 0.002389 -0.077951 -0.039482 0.008617 -0.000466 -0.021907 0.032476 0.003888 0.021041 -0.033252 0.002148 -0.000100 -0.096473 0.000756 0.001425 0.004047 -0.008760 -0.004161 -0.000148 -0.001543 0.001373 0.003315 -0.000213 -0.002009 -0.002648 -0.001011 0.000020 0.002875 -0.000528 0.002493 -0.000984 -0.000421 0.002775 0.000605 -0.000096 -0.000746 0.000404 -0.000048 0.004217 -0.003524 0.000755 0.001529 -0.002196 0.000070 -0.002251 0.000561 0.002075 0.002735 0.000931 -0.002885 -0.000460 0.000032 -0.003009 0.000997 0.000363 -0.000429 0.000755 -0.023651 0.020718 0.109151 -0.327483 0.000899 -0.001208 -0.000582 0.005071</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="94">-0.262885 -0.069452 -0.041724 -0.251690 -0.079453 -0.050768 -0.005879 -0.005998 0.037282 0.030905 0.032885 -0.001759 -0.017164 -0.001007 -0.012500 0.003371 -0.000435 0.018613 0.041125 -0.000798 -0.000640 0.008900 -0.000445 0.000666 -0.000536 -0.000175 -0.030365 -0.013936 0.089853 0.003074 0.104606 0.078742 -0.011941 -0.000606 0.033144 -0.047860 0.001162 -0.030235 0.047598 -0.001719 0.000614 0.139872 -0.000901 -0.002730 -0.001447 -0.000635 -0.001596 -0.000205 0.005360 0.002296 0.003397 0.002561 -0.001705 -0.001554 -0.000418 -0.001983 -0.002294 -0.000368 0.003632 -0.000380 0.000026 0.003073 -0.000649 0.000021 -0.000065 -0.000133 -0.000636 -0.002028 0.003712 0.003087 0.006842 0.002800 -0.002391 -0.002539 -0.000580 -0.002057 -0.001377 -0.000773 0.003780 -0.000696 -0.000027 0.004849 -0.000278 0.000012 -0.000212 0.000029 0.016093 0.013489 0.111103 0.319158 0.034567 0.035137 -0.301120 -0.286004</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">0.2881 0.7704 0.5687 0.9572 -0.2142 -0.1948 0.0283 -0.6005 0.7992</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1867 -0.1755 0.3621</vector3>
                     <vector3 dictRef="g:coupling.mhz">-25.05 -23.546 48.596</vector3>
                     <vector3 dictRef="g:coupling.g">-8.938 -8.402 17.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.356 -7.854 16.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2006 0.773 0.6018 0.9788 -0.1837 -0.0903 -0.0408 -0.6072 0.7935</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0501 -0.0441 0.0942</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.723 -5.924 12.647</vector3>
                     <vector3 dictRef="g:coupling.g">-2.399 -2.114 4.513</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.243 -1.976 4.219</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">0.8323 -0.4173 -0.3648 0.551 0.5512 0.6266 0.0604 0.7225 -0.6887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0341 -0.0232 0.0573</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.578 -3.113 7.691</vector3>
                     <vector3 dictRef="g:coupling.g">-1.634 -1.111 2.744</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.527 -1.038 2.565</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">0.9999 0.0102 -0.0037 -0.0056 0.779 0.6269 0.0093 -0.6269 0.7791</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1745 -0.1704 0.3449</vector3>
                     <vector3 dictRef="g:coupling.mhz">-23.419 -22.868 46.288</vector3>
                     <vector3 dictRef="g:coupling.g">-8.357 -8.16 16.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.812 -7.628 15.44</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7554 0.542 0.3683 0.6549 -0.606 -0.4515 0.0215 -0.5822 0.8128</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0585 -0.0537 0.1122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.854 -7.201 15.055</vector3>
                     <vector3 dictRef="g:coupling.g">-2.803 -2.569 5.372</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.62 -2.402 5.022</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6896 -0.5594 -0.4599 0.7225 0.5754 0.3833 0.0502 -0.5966 0.8009</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0396 -0.031 0.0706</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.314 -4.16 9.475</vector3>
                     <vector3 dictRef="g:coupling.g">-1.896 -1.484 3.381</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.773 -1.388 3.16</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2539 0.604 0.7555 0.7127 0.6448 -0.276 0.6539 -0.4684 0.5942</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0038 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.004 -0.513 1.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.358 -0.183 0.541</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.335 -0.171 0.506</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">0.3428 0.4723 0.812 -0.4626 0.8372 -0.2917 0.8176 0.2757 -0.5055</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 0.0024 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.475 0.318 1.158</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 0.113 0.413</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.492 0.106 0.386</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.732 0.4398 -0.5204 -0.6315 0.7247 -0.2757 0.2559 0.5305 0.8082</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0308 -0.0271 0.0579</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.127 -3.643 7.769</vector3>
                     <vector3 dictRef="g:coupling.g">-1.472 -1.3 2.772</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.376 -1.215 2.592</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2045 0.8355 -0.5101 0.9766 -0.2093 0.0487 0.066 0.5081 0.8587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0248 -0.0213 0.0461</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.326 -2.863 6.189</vector3>
                     <vector3 dictRef="g:coupling.g">-1.187 -1.022 2.208</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.109 -0.955 2.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6222 -0.5733 0.5331 0.7826 0.4391 -0.4412 0.0189 0.6917 0.7219</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0246 -0.0189 0.0435</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.302 -2.532 5.834</vector3>
                     <vector3 dictRef="g:coupling.g">-1.178 -0.903 2.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.101 -0.845 1.946</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">0.427 0.4064 0.8078 -0.1222 0.911 -0.3938 0.8959 -0.0694 -0.4387</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 4.0E-4 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.73 0.048 0.682</vector3>
                     <vector3 dictRef="g:coupling.g">-0.26 0.017 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.243 0.016 0.228</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2331 0.503 0.8323 0.7429 0.4602 -0.4862 -0.6275 0.7316 -0.2664</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0275 0.0111 0.0164</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.684 1.488 2.196</vector3>
                     <vector3 dictRef="g:coupling.g">-1.315 0.531 0.784</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.229 0.496 0.733</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1213 0.3382 0.9332 0.4722 0.8466 -0.2455 0.8731 -0.4109 0.2624</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -5.0E-4 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.328 -0.254 1.582</vector3>
                     <vector3 dictRef="g:coupling.g">-0.474 -0.091 0.565</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.443 -0.085 0.528</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">0.2797 0.4741 0.8349 0.7961 0.3715 -0.4777 -0.5366 0.7983 -0.2735</matrix>
                     <vector3 dictRef="g:coupling.au">-0.021 0.0091 0.0119</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.813 1.221 1.591</vector3>
                     <vector3 dictRef="g:coupling.g">-1.004 0.436 0.568</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.938 0.407 0.531</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">-0.3936 0.8732 -0.2876 0.9187 0.3626 -0.1564 0.0322 0.3258 0.9449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0014 0.0065</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.685 -0.19 0.875</vector3>
                     <vector3 dictRef="g:coupling.g">-0.244 -0.068 0.312</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.064 0.292</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.013 0.9955 0.0934 0.9808 -0.0055 0.1948 -0.1945 -0.0941 0.9764</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 8.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.467 0.431 1.036</vector3>
                     <vector3 dictRef="g:coupling.g">-0.523 0.154 0.37</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.489 0.144 0.346</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0387 0.8502 -0.5251 0.9751 -0.0826 -0.2056 0.2182 0.52 0.8258</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0151 -0.0131 0.0282</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.021 -1.764 3.785</vector3>
                     <vector3 dictRef="g:coupling.g">-0.721 -0.629 1.351</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.674 -0.588 1.263</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">0.7722 0.4 -0.4937 -0.5864 0.7477 -0.3114 0.2446 0.53 0.812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0342 -0.0297 0.0638</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.583 -3.983 8.566</vector3>
                     <vector3 dictRef="g:coupling.g">-1.635 -1.421 3.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.529 -1.328 2.857</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0047 0.2939 0.9558 0.7954 0.5781 -0.1817 -0.606 0.7611 -0.2311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -8.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.87 -0.402 1.272</vector3>
                     <vector3 dictRef="g:coupling.g">-0.31 -0.143 0.454</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.29 -0.134 0.424</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">0.3636 0.3511 0.8628 0.8439 0.2681 -0.4647 -0.3945 0.8971 -0.1988</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 0.0 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.71 0.002 0.708</vector3>
                     <vector3 dictRef="g:coupling.g">-0.253 0.001 0.253</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 0.001 0.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2594 0.8849 -0.3869 0.9212 0.1064 -0.3743 0.2901 0.4535 0.8427</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 -0.0065 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.14 -0.873 2.013</vector3>
                     <vector3 dictRef="g:coupling.g">-0.407 -0.312 0.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.38 -0.291 0.671</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8429 -0.3762 0.3847 0.1614 0.8588 0.4862 -0.5133 -0.3477 0.7846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -2.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.139 -0.132 1.271</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 -0.047 0.454</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.38 -0.044 0.424</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4361 0.7709 -0.4643 0.3253 0.346 0.88 0.839 -0.5348 -0.0999</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -8.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.123 -0.423 1.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.401 -0.151 0.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.375 -0.141 0.516</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.815 0.3347 -0.473 0.2956 0.462 0.8362 -0.4984 0.8213 -0.2776</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -3.0E-4 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.589 -0.172 2.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.924 -0.061 0.985</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.864 -0.057 0.921</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6164 -0.598 0.5123 0.2416 0.7628 0.5998 0.7495 0.2459 -0.6146</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -7.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.941 -0.393 1.334</vector3>
                     <vector3 dictRef="g:coupling.g">-0.336 -0.14 0.476</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.314 -0.131 0.445</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3523 0.5257 0.7743 0.7442 0.659 -0.1088 0.5675 -0.5379 0.6234</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0461 0.0147 0.0314</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.188 1.97 4.218</vector3>
                     <vector3 dictRef="g:coupling.g">-2.208 0.703 1.505</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.064 0.657 1.407</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">0.0706 0.6231 0.7789 0.7811 -0.5202 0.3453 0.6204 0.584 -0.5235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0173 -0.002 0.0193</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.322 -0.266 2.587</vector3>
                     <vector3 dictRef="g:coupling.g">-0.828 -0.095 0.923</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.774 -0.089 0.863</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">0.6739 0.6637 -0.3247 0.6991 -0.4307 0.5707 -0.2389 0.6116 0.7543</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0675 -0.0625 0.13</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.053 -8.388 17.44</vector3>
                     <vector3 dictRef="g:coupling.g">-3.23 -2.993 6.223</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.02 -2.798 5.818</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5907 0.7167 -0.3706 0.7801 -0.6246 0.0356 0.206 0.3102 0.9281</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 0.0017 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.872 0.227 0.646</vector3>
                     <vector3 dictRef="g:coupling.g">-0.311 0.081 0.23</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.291 0.076 0.215</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1183 0.813 -0.5701 0.9211 0.3044 0.2428 -0.371 0.4964 0.7848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0897 -0.0889 0.1786</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.038 -11.933 23.971</vector3>
                     <vector3 dictRef="g:coupling.g">-4.296 -4.258 8.554</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.016 -3.98 7.996</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.106 0.8707 -0.4803 0.9618 0.033 0.2719 -0.2526 0.4907 0.8339</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0654 -0.0615 0.1269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.779 -8.251 17.03</vector3>
                     <vector3 dictRef="g:coupling.g">-3.133 -2.944 6.077</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.928 -2.752 5.681</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">-0.3181 0.5749 0.7539 0.457 0.7897 -0.4093 0.8306 -0.2143 0.514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0193 0.0069 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.586 0.925 1.661</vector3>
                     <vector3 dictRef="g:coupling.g">-0.923 0.33 0.593</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.862 0.308 0.554</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">-0.3302 0.9076 0.2594 0.1565 -0.2184 0.9632 0.9308 0.3587 -0.0699</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0026 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.211 -1.364 3.574</vector3>
                     <vector3 dictRef="g:coupling.g">-0.789 -0.487 1.275</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.737 -0.455 1.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7567 0.6472 -0.0925 0.5568 -0.5639 0.6099 -0.3425 0.513 0.7871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0286 -0.0266 0.0552</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.837 -3.569 7.406</vector3>
                     <vector3 dictRef="g:coupling.g">-1.369 -1.273 2.643</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.28 -1.19 2.47</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">-0.3452 0.4993 0.7947 0.5249 -0.5992 0.6045 0.778 0.6258 -0.0553</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0829 0.0369 0.046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.127 4.952 6.175</vector3>
                     <vector3 dictRef="g:coupling.g">-3.97 1.767 2.203</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.711 1.652 2.06</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">0.0391 0.9664 -0.2539 -0.3349 0.2521 0.9079 0.9415 0.0496 0.3335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0028 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.572 -1.485 5.057</vector3>
                     <vector3 dictRef="g:coupling.g">-1.274 -0.53 1.804</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.191 -0.495 1.687</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3671 0.4831 0.7949 0.9093 0.0062 0.4161 0.1962 0.8755 -0.4416</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0508 0.0228 0.0279</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.813 3.066 3.747</vector3>
                     <vector3 dictRef="g:coupling.g">-2.431 1.094 1.337</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.273 1.023 1.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6107 0.7651 -0.2042 0.7091 -0.4136 0.5711 -0.3525 0.4936 0.7951</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0421 -0.039 0.0811</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.651 -5.229 10.88</vector3>
                     <vector3 dictRef="g:coupling.g">-2.016 -1.866 3.882</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.885 -1.744 3.629</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.577 0.2681 0.7715 0.569 0.8096 0.1442 0.5859 -0.5222 0.6197</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.194 -0.645 1.839</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.23 0.656</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.398 -0.215 0.613</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">-0.4116 0.6784 -0.6086 -0.3511 0.4983 0.7928 0.841 0.54 0.0331</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.002 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.674 -1.043 2.717</vector3>
                     <vector3 dictRef="g:coupling.g">-0.597 -0.372 0.969</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.558 -0.348 0.906</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7462 -0.3629 0.5581 0.5708 0.7803 -0.2558 -0.3427 0.5094 0.7893</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1202 -0.1117 0.2319</vector3>
                     <vector3 dictRef="g:coupling.mhz">-16.13 -14.985 31.115</vector3>
                     <vector3 dictRef="g:coupling.g">-5.755 -5.347 11.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.38 -4.999 10.379</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">-0.3387 0.5157 0.7869 -0.4018 0.677 -0.6166 0.8508 0.5251 0.0221</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0013 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.959 -0.679 2.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.699 -0.242 0.941</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.653 -0.227 0.88</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.305 0.4767 0.8245 0.8993 0.4291 0.0845 -0.3135 0.7672 -0.5595</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 1.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.788 0.03 1.758</vector3>
                     <vector3 dictRef="g:coupling.g">-0.638 0.011 0.627</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.596 0.01 0.586</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">0.6495 0.7329 -0.2024 -0.3436 0.5204 0.7817 0.6782 -0.4382 0.5899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0012 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.288 -0.616 3.904</vector3>
                     <vector3 dictRef="g:coupling.g">-1.173 -0.22 1.393</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.097 -0.205 1.302</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">0.7654 -0.3377 0.5479 -0.348 0.499 0.7937 0.5414 0.7981 -0.2644</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0157 -4.0E-4 0.016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.357 -0.201 8.558</vector3>
                     <vector3 dictRef="g:coupling.g">-2.982 -0.072 3.054</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.788 -0.067 2.855</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">0.3504 0.3928 0.8503 -0.2051 0.918 -0.3395 0.9139 0.0554 -0.4022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0012 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.733 -0.162 0.895</vector3>
                     <vector3 dictRef="g:coupling.g">-0.261 -0.058 0.319</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.244 -0.054 0.298</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0636 0.0688 0.9956 0.7004 0.7075 -0.0936 0.7109 -0.7033 0.0032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0022 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.65 -0.29 0.94</vector3>
                     <vector3 dictRef="g:coupling.g">-0.232 -0.104 0.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.217 -0.097 0.314</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5194 0.67 -0.5304 0.8541 0.4267 -0.2973 -0.0272 0.6075 0.7939</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -8.0E-4 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.781 -0.107 0.888</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.038 0.317</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.26 -0.036 0.296</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0434 0.8935 -0.4469 0.8558 -0.264 -0.4448 0.5155 0.3632 0.7761</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 1.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.454 0.008 0.446</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 0.003 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 0.003 0.149</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6205 0.5177 -0.5891 0.7072 -0.694 0.135 0.3389 0.5004 0.7967</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 9.0E-4 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.734 0.123 0.611</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 0.044 0.218</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 0.041 0.204</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">0.2287 0.8194 -0.5256 0.934 -0.0324 0.3558 -0.2745 0.5723 0.7727</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 1.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.402 0.015 0.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.143 0.006 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.134 0.005 0.129</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">0.3051 0.497 0.8123 -0.4348 0.8316 -0.3455 0.8473 0.2478 -0.4698</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 1.0E-4 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 0.019 0.414</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 0.007 0.148</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 0.006 0.138</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">-0.0907 0.9054 0.4148 0.733 -0.2213 0.6433 0.6742 0.3623 -0.6436</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0019 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.208 -1.032 2.24</vector3>
                     <vector3 dictRef="g:coupling.g">-0.431 -0.368 0.799</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.403 -0.344 0.747</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">0.3383 0.4369 0.8335 -0.1533 0.8995 -0.4092 0.9285 -0.0107 -0.3713</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.193 -0.036 0.229</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.013 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.064 -0.012 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.249 0.5412 0.8032 0.6694 0.5031 -0.5466 0.6999 -0.6738 0.237</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -3.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.454 -0.034 0.488</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.012 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.011 0.163</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5153 0.1151 0.8492 0.571 0.785 0.2401 0.639 -0.6087 0.4702</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.002 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.836 -1.093 2.929</vector3>
                     <vector3 dictRef="g:coupling.g">-0.655 -0.39 1.045</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.613 -0.364 0.977</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">0.3361 0.3766 0.8632 0.4663 0.7298 -0.4999 0.8183 -0.5706 -0.0697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -3.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.034 0.256</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.012 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.011 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3098 0.8827 -0.3535 0.854 0.0949 -0.5115 0.4179 0.4603 0.7832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0021 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.554 -0.28 0.834</vector3>
                     <vector3 dictRef="g:coupling.g">-0.198 -0.1 0.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.185 -0.093 0.278</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6538 -0.3264 0.6827 -0.0449 0.8839 0.4656 0.7554 0.335 -0.5632</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 -0.363 0.797</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.129 0.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.121 0.266</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">0.3151 0.202 0.9273 0.0677 0.9698 -0.2342 0.9467 -0.1366 -0.2919</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.215 0.512</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.077 0.183</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.072 0.171</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5409 -0.5506 0.6358 0.7291 -0.6838 0.0281 0.4193 0.4788 0.7713</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0013 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.477 -0.179 0.656</vector3>
                     <vector3 dictRef="g:coupling.g">-0.17 -0.064 0.234</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.159 -0.06 0.219</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">-0.4067 0.0951 0.9086 0.6745 0.702 0.2284 -0.6161 0.7058 -0.3497</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.506 -0.437 0.942</vector3>
                     <vector3 dictRef="g:coupling.g">-0.18 -0.156 0.336</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.169 -0.146 0.314</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1033 0.0848 0.991 0.3973 0.9099 -0.1193 0.9119 -0.4061 -0.0603</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.315 -0.224 0.539</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 -0.08 0.192</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.105 -0.075 0.18</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">-0.4316 0.8427 -0.322 0.3468 0.4845 0.8031 0.8328 0.2349 -0.5013</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.457 -0.207 0.663</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.074 0.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.069 0.221</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">-0.5879 -0.3763 0.7161 0.4186 0.6159 0.6674 0.6922 -0.6921 0.2046</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.439 -0.23 0.669</vector3>
                     <vector3 dictRef="g:coupling.g">-0.157 -0.082 0.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.077 0.223</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">-0.0699 0.0954 0.993 0.7989 -0.5908 0.1129 0.5974 0.8012 -0.0349</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0031 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.829 -0.42 1.248</vector3>
                     <vector3 dictRef="g:coupling.g">-0.296 -0.15 0.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.276 -0.14 0.416</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2977 0.3908 0.871 0.166 0.9197 -0.3559 0.9401 -0.0386 0.3386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.001 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.891 -0.136 1.027</vector3>
                     <vector3 dictRef="g:coupling.g">-0.318 -0.048 0.366</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.297 -0.045 0.342</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6947 -0.4745 0.5405 0.6616 0.7165 -0.2214 -0.2822 0.5114 0.8117</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 4.0E-4 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.79 0.056 0.733</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 0.02 0.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.263 0.019 0.245</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3323 0.8272 -0.453 0.8863 0.1097 -0.4499 0.3225 0.551 0.7697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -6.0E-4 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.467 -0.086 0.554</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.031 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.029 0.185</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.457 0.6858 -0.5664 0.8888 -0.3762 0.2616 0.0337 0.623 0.7815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0018 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.891 -0.237 1.127</vector3>
                     <vector3 dictRef="g:coupling.g">-0.318 -0.084 0.402</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.297 -0.079 0.376</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">-0.0997 0.907 -0.4091 0.8955 0.261 0.3604 -0.4337 0.3304 0.8383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -8.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.55 -0.105 0.655</vector3>
                     <vector3 dictRef="g:coupling.g">-0.196 -0.038 0.234</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.183 -0.035 0.219</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">-0.2393 0.5167 0.8221 0.7436 -0.447 0.4973 0.6244 0.7303 -0.2772</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.512 -0.005 0.517</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.002 0.184</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.002 0.172</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">0.6391 0.0445 0.7678 -0.5686 0.6996 0.4328 0.5179 0.7132 -0.4724</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0022 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.635 -1.169 2.805</vector3>
                     <vector3 dictRef="g:coupling.g">-0.584 -0.417 1.001</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.545 -0.39 0.936</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">-0.3319 0.3654 0.8697 -0.5676 0.659 -0.4935 0.7534 0.6575 0.0113</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -1.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.017 0.285</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.006 0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.006 0.095</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2722 0.4881 0.8293 0.3527 0.8524 -0.3859 0.8953 -0.1874 0.4042</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 5.0E-4 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.536 0.073 0.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 0.026 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 0.024 0.154</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.269 0.6861 0.676 0.6237 0.6589 -0.4206 0.7339 -0.3085 0.6051</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0018 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.261 -0.948 2.209</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 -0.338 0.788</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 -0.316 0.737</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">-0.245 0.4245 0.8716 0.0933 0.9052 -0.4147 0.965 0.0203 0.2614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 1.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.274 0.01 0.265</vector3>
                     <vector3 dictRef="g:coupling.g">-0.098 0.003 0.094</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.092 0.003 0.088</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6354 -0.5212 0.5698 0.7003 0.6998 -0.1407 -0.3254 0.4884 0.8097</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0019 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.552 -0.253 0.805</vector3>
                     <vector3 dictRef="g:coupling.g">-0.197 -0.09 0.287</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.184 -0.084 0.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3135 0.206 0.927 0.7971 -0.5876 -0.139 0.5161 0.7825 -0.3484</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.456 -0.452 0.907</vector3>
                     <vector3 dictRef="g:coupling.g">-0.163 -0.161 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.152 -0.151 0.303</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">-0.103 0.1676 0.9805 -0.4718 0.8595 -0.1965 0.8756 0.4829 0.0095</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.32 -0.211 0.531</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.075 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.071 0.177</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">0.239 0.892 -0.3836 0.9076 -0.0647 0.4149 -0.3453 0.4473 0.8251</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.0031 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.687 -0.41 1.097</vector3>
                     <vector3 dictRef="g:coupling.g">-0.245 -0.146 0.391</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.229 -0.137 0.366</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">-0.5568 -0.092 0.8255 0.165 0.9618 0.2185 0.8141 -0.2579 0.5203</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.447 -0.355 0.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.159 -0.127 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.149 -0.119 0.267</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">-0.2886 0.2312 0.9291 -0.1258 0.9528 -0.2762 0.9492 0.1966 0.2459</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.312 -0.188 0.5</vector3>
                     <vector3 dictRef="g:coupling.g">-0.111 -0.067 0.178</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.063 0.167</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">0.7162 -0.3867 0.581 -0.3513 0.5195 0.7789 0.6031 0.7619 -0.2362</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.464 -0.229 0.693</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.082 0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.076 0.231</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.379 0.8504 -0.3649 -0.3104 0.4883 0.8156 0.8718 -0.1958 0.449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.513 -0.203 0.716</vector3>
                     <vector3 dictRef="g:coupling.g">-0.183 -0.072 0.256</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.171 -0.068 0.239</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2142 0.8765 -0.431 0.8481 0.3858 0.363 -0.4845 0.2878 0.8261</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0234 -0.0171 0.0405</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.904 -0.659 1.563</vector3>
                     <vector3 dictRef="g:coupling.g">-0.322 -0.235 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.301 -0.22 0.521</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1502 0.8469 -0.5101 0.7698 -0.4239 -0.4771 0.6203 0.3211 0.7156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0199 -0.0128 0.0327</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.766 -0.494 1.259</vector3>
                     <vector3 dictRef="g:coupling.g">-0.273 -0.176 0.449</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.255 -0.165 0.42</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">88</scalar>
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                     <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">0.3603 0.7287 -0.5824 0.8307 -0.5347 -0.155 0.4243 0.428 0.798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1096 -0.1049 0.2145</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.228 -4.046 8.274</vector3>
                     <vector3 dictRef="g:coupling.g">-1.509 -1.444 2.952</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.41 -1.35 2.76</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">89</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">-0.2978 0.7436 -0.5986 0.8398 0.5023 0.2061 -0.454 0.4413 0.774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3121 -0.3092 0.6213</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.037 -11.925 23.962</vector3>
                     <vector3 dictRef="g:coupling.g">-4.295 -4.255 8.55</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.015 -3.978 7.993</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">90</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">-0.0935 -0.556 0.8259 0.9955 -0.0653 0.0688 0.0157 0.8286 0.5596</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0261 -0.0225 0.0485</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.497 -3.015 6.511</vector3>
                     <vector3 dictRef="g:coupling.g">-1.248 -1.076 2.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.166 -1.006 2.172</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">0.1492 -0.5499 0.8218 0.9887 0.0969 -0.1146 -0.0166 0.8296 0.5582</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0268 -0.0224 0.0492</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.598 -3.001 6.599</vector3>
                     <vector3 dictRef="g:coupling.g">-1.284 -1.071 2.355</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.2 -1.001 2.201</vector3>
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                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0562 0.7924 0.6074 0.9984 -0.0434 -0.0358 0.002 -0.6084 0.7936</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2227 -0.1783 0.401</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.59 -6.877 15.467</vector3>
                     <vector3 dictRef="g:coupling.g">-3.065 -2.454 5.519</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.865 -2.294 5.159</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">93</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT153792.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  5 13:51:18 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
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               <property dictRef="cc:virtualorbs">
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size="2165">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="206">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="204">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-NODO02</scalar>
                           <formula concise="C 56.0 H 32.0 N 6.0" formalCharge="0">
                              <atomArray count="56.0 32.0 6.0" elementType="C H N"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">AIMARA</scalar>
                           <scalar dataType="xsd:date">2025-12-05T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">coments</scalar>
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