Gaussian 16 GINC-IRENE5066 GANDONVI job AS64L-G16RevC.01 20-Jun-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 42 42 69 69 702 (5D, 7F) def2TZVP 120 120 C1[X(C15H24O3)] C1[X(C15H24O3)] RPBE1PBE def2TZVP FOpt # PBE1PBE/def2TZVP opt=(maxcycle=1000) freq=noraman scrf=(CPCM,solvent=methanol) 228.15869999999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;15;16;35;37;39;13;14;41;11;12;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;36;38;40;42/rA:42nC0C0C0C0C0C0C0C0C0C0H0H0O0O0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0H0C0H0C0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7053,1.9436,.0141;.0235,1.0933,-1.0598;-.3876,1.4752,1.4502;-.6712,-.8502,.3638;-.2147,-.051,1.6141;1.2893,-.3718,1.6587;1.7432,-.4262,.1749;.4,-.3316,-.6274;-.5315,-2.345,.7058;2.7109,.7312,-.0551;.4625,-.9568,-1.5197;-.7214,-.3862,2.5238;3.1319,.7751,-1.4081;-1.446,-2.715,1.7389;-.3285,3.4131,-.1426;2.5025,-1.7114,-.1674;.9177,1.6149,-1.4024;-.6331,1.026,-1.9302;.5275,1.9677,1.7929;-1.1826,1.8396,2.1055;1.4962,-1.315,2.1669;1.8319,.3937,2.2202;.4979,-2.5174,1.042;-.6982,-2.9817,-.1596;3.575,.5796,.6061;2.2475,1.6817,.2343;3.7569,1.4987,-1.5033;-1.2093,-3.5912,2.0562;-.5931,3.7783,-1.1394;.7455,3.5602,-.0038;-.8524,4.0327,.5916;1.8648,-2.5943,-.1517;2.934,-1.637,-1.1675;3.3224,-1.8676,.5405;-2.1932,1.8001,-.1604;-2.7805,2.714,-.2264;-2.1515,-.7093,-.0979;-2.7365,-1.2702,.6507;-2.807,.6293,-.1914;-3.8866,.5859,-.3123;-2.3521,-1.3247,-1.3718;-2.1412,-.643,-2.0312; g16 /ccc/products/gaussian-16-C.01/system/default/g16/l1.exe "/ccc/scratch/cont003/gen10977/gandonvi/gaussian/9298590/Gau-63477.inp" -scrdir="/ccc/scratch/cont003/gen10977/gandonvi/gaussian/9298590/" chk=job.chk mem=110gb nprocshared=64 # PBE1PBE/def2TZVP opt=(maxcycle=1000) freq=noraman scrf=(CPCM,solvent 1/6=1000,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2101,71=1,72=3,74=-13/1,2,3 4//1 5/5=2,38=5,53=3/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=1000,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=2105,71=1,72=3,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 7//1,2,3,16 1/6=1000,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 job Berny optimization. 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 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 13 14 15 15 15 16 16 16 35 35 37 37 37 39 41 2 3 15 35 8 17 18 5 19 20 5 8 9 37 6 12 7 21 22 8 10 16 11 14 23 24 13 25 26 27 28 29 30 31 32 33 34 36 39 38 39 41 40 42 1.5516 1.5436 1.5251 1.505 1.536 1.0904 1.0923 1.5447 1.0942 1.0929 1.5525 1.5489 1.5397 1.5571 1.5385 1.0939 1.5527 1.0912 1.0934 1.5675 1.5261 1.5314 1.0913 1.4284 1.0966 1.0873 1.4177 1.0986 1.0963 0.9609 0.9615 1.094 1.0929 1.0942 1.0892 1.0917 1.0944 1.0883 1.3223 1.1032 1.4934 1.4289 1.0872 0.9716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 15 1 1 1 8 8 17 1 1 1 5 5 19 5 5 5 8 8 9 3 3 3 4 4 6 5 5 5 7 7 21 6 6 6 8 8 10 2 2 2 4 4 7 4 4 4 14 14 23 7 7 7 13 13 25 10 9 1 1 1 29 29 30 7 7 7 32 32 33 1 1 36 4 4 4 38 38 39 35 35 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 14 15 15 15 15 15 15 16 16 16 16 16 16 35 35 35 37 37 37 37 37 37 39 39 39 41 3 15 35 15 35 35 8 17 18 17 18 18 5 19 20 19 20 20 8 9 37 9 37 37 4 6 12 6 12 12 7 21 22 21 22 22 8 10 16 10 16 16 4 7 11 7 11 11 14 23 24 23 24 24 13 25 26 25 26 26 27 28 29 30 31 30 31 31 32 33 34 33 34 34 36 39 39 38 39 41 39 41 41 37 40 40 42 112.3915 109.9311 109.3815 109.7039 106.4039 108.9197 115.384 109.905 107.6339 109.3423 108.3279 105.7914 114.9355 109.0827 107.8739 108.539 110.3171 105.6907 98.0288 107.111 118.1499 113.8566 115.94 103.8839 112.9726 108.571 109.8267 101.7414 112.0719 111.3919 105.3875 112.2776 110.7364 111.059 111.7255 105.7799 103.6805 107.6231 112.8276 114.8648 111.1678 106.7667 108.7405 114.2135 108.3795 104.175 111.7833 109.5626 110.7326 107.8126 112.1967 109.7876 109.0177 107.2097 110.8278 107.6613 110.4749 110.1843 110.5266 107.0545 108.1205 108.4885 110.8229 111.0611 111.0008 107.9673 107.8494 108.0048 112.7555 110.0915 110.2774 107.4556 108.2718 107.8232 117.4105 123.0999 119.4512 104.8872 121.1271 111.0286 105.3927 108.1521 105.5835 126.0481 119.9239 114.0188 105.8089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 15 15 15 35 35 35 2 2 2 15 15 15 35 35 35 2 2 2 3 3 3 35 35 35 2 2 3 3 15 15 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 8 8 8 9 9 9 37 37 37 5 5 5 9 9 9 37 37 37 5 5 5 8 8 8 37 37 37 5 5 5 8 8 8 9 9 9 3 3 3 4 4 4 12 12 12 5 5 5 21 21 21 22 22 22 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 8 8 8 10 10 10 4 23 24 7 25 26 1 1 36 36 4 4 38 38 41 41 4 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 35 35 35 35 37 37 37 37 37 37 37 37 37 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 35 35 35 35 35 35 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 37 37 37 37 37 37 37 37 37 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 13 13 13 39 39 39 39 39 39 39 39 39 39 41 41 41 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 29 30 31 29 30 31 29 30 31 36 39 36 39 36 39 4 7 11 4 7 11 4 7 11 4 6 12 4 6 12 4 6 12 3 6 12 3 6 12 3 6 12 2 7 11 2 7 11 2 7 11 14 23 24 14 23 24 14 23 24 38 39 41 38 39 41 38 39 41 7 21 22 7 21 22 7 21 22 8 10 16 8 10 16 8 10 16 2 4 11 2 4 11 2 4 11 13 25 26 13 25 26 13 25 26 32 33 34 32 33 34 32 33 34 28 28 28 27 27 27 37 40 37 40 35 40 35 40 35 40 42 42 42 24.9781 -99.196 146.0455 147.4767 23.3026 -91.4559 -92.9733 142.8526 28.0941 -35.6629 86.4687 -159.1854 -158.2897 -36.1581 78.1878 84.0356 -153.8328 -39.4869 58.7917 -61.2157 178.611 -177.1342 62.8583 -57.3149 -61.0396 178.9529 58.7797 -128.2859 53.9832 110.0784 -67.6525 -8.1146 174.1545 32.4412 -83.4147 154.154 156.9092 41.0533 -81.378 -88.2495 155.8946 33.4633 -11.5195 100.5411 -137.4425 -133.9443 -21.8837 100.1327 110.6938 -137.2456 -15.2292 65.6521 -50.5419 -169.6383 -176.2621 67.5438 -51.5525 -59.5523 -175.7464 65.1572 -76.1996 45.9675 164.1868 171.0154 -66.8174 51.4018 50.5589 172.726 -69.0548 65.9 -54.2205 -172.0436 173.1135 52.993 -64.83 -59.8733 -179.9938 62.1831 -72.9397 45.8361 170.473 171.1838 -70.0404 54.5964 45.4844 164.2602 -71.1029 -82.5459 156.4234 38.4322 36.8183 -84.2125 157.7964 156.3969 35.3661 -82.625 -7.8774 114.2219 -128.2544 113.9456 -123.955 -6.4313 -128.2072 -6.1078 111.4159 94.3924 -24.092 -143.8245 -22.7521 -141.2365 99.031 -144.1118 97.4038 -22.3287 -177.855 61.5777 -55.0011 -62.9747 176.4581 59.8793 60.7561 -59.8112 -176.3899 68.8516 -171.1624 -52.3078 -47.1355 72.8505 -168.2949 -173.1215 -53.1355 65.7191 -168.1489 -49.2156 67.952 -178.3645 -59.3069 58.8115 -1.6479 179.5219 -179.3346 1.8352 13.7268 -167.3831 132.2523 -48.8577 -113.4017 65.4883 -87.4869 157.9494 45.527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 792 A 702 A 1110 792 1566.2960503439 42 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00162 0.00292 0.00317 0.00433 0.00582 0.00657 0.00793 0.00978 0.01096 0.01244 0.01402 0.01889 0.01937 0.02507 0.02954 0.03052 0.03360 0.03617 0.03855 0.04293 0.04376 0.04585 0.04659 0.04783 0.04863 0.04958 0.05041 0.05224 0.05250 0.05494 0.05556 0.05587 0.05595 0.05709 0.05832 0.05987 0.06071 0.06150 0.06180 0.06868 0.07128 0.07579 0.07916 0.08187 0.08651 0.08721 0.08826 0.09116 0.09495 0.09849 0.10351 0.11046 0.11425 0.11456 0.12268 0.12558 0.13483 0.13965 0.15610 0.15940 0.15978 0.15988 0.15992 0.16000 0.16004 0.16021 0.16053 0.16124 0.16524 0.16707 0.17222 0.18572 0.19894 0.21444 0.22239 0.23426 0.24199 0.25300 0.25963 0.26405 0.27096 0.27436 0.28165 0.29155 0.29306 0.29871 0.29897 0.30879 0.30981 0.31893 0.32470 0.33828 0.33923 0.34188 0.34308 0.34329 0.34347 0.34370 0.34389 0.34478 0.34485 0.34509 0.34538 0.34660 0.34690 0.34766 0.34998 0.35012 0.35125 0.35135 0.35321 0.37320 0.40685 0.42770 0.43180 0.53008 0.55279 0.55310 0.57072 -2.44821974e-09 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 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 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 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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 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 13 14 15 15 15 16 16 16 35 35 37 37 37 39 41 2 3 15 35 8 17 18 5 19 20 5 8 9 37 6 12 7 21 22 8 10 16 11 14 23 24 13 25 26 27 28 29 30 31 32 33 34 36 39 38 39 41 40 42 1.552 1.5451 1.5253 1.5053 1.5368 1.0902 1.0941 1.5447 1.0942 1.093 1.5491 1.5505 1.5365 1.5525 1.5356 1.0911 1.5528 1.0917 1.0937 1.5723 1.5285 1.5317 1.0935 1.4236 1.0864 1.0948 1.4183 1.0983 1.095 0.9609 0.9605 1.094 1.0928 1.0941 1.089 1.0914 1.0944 1.0883 1.3242 1.0936 1.4929 1.4371 1.0872 0.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 15 1 1 1 8 8 17 1 1 1 5 5 19 5 5 5 8 8 9 3 3 3 4 4 6 5 5 5 7 7 21 6 6 6 8 8 10 2 2 2 4 4 7 4 4 4 14 14 23 7 7 7 13 13 25 10 9 1 1 1 29 29 30 7 7 7 32 32 33 1 1 36 4 4 4 38 38 39 35 35 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 14 15 15 15 15 15 15 16 16 16 16 16 16 35 35 35 37 37 37 37 37 37 39 39 39 41 3 15 35 15 35 35 8 17 18 17 18 18 5 19 20 19 20 20 8 9 37 9 37 37 4 6 12 6 12 12 7 21 22 21 22 22 8 10 16 10 16 16 4 7 11 7 11 11 14 23 24 23 24 24 13 25 26 25 26 26 27 28 29 30 31 30 31 31 32 33 34 33 34 34 36 39 39 38 39 41 39 41 41 37 40 40 42 112.2717 109.9349 109.5014 109.8283 106.3634 108.8303 114.9608 110.0792 107.6727 109.3 109.2777 105.0742 114.9698 109.164 107.6923 108.8523 110.1987 105.5431 97.9966 109.8699 118.3896 111.9648 115.9824 102.9122 112.9951 109.1996 110.0564 101.0607 111.8666 111.3617 105.244 111.4226 111.264 110.9095 111.9033 106.2064 103.2669 107.6261 113.2943 114.921 111.9517 105.9101 108.6874 113.5746 108.6222 104.5806 111.9681 109.4236 109.171 111.8698 108.1381 109.043 110.6103 108.0069 110.9005 107.436 110.8197 110.0718 110.4358 107.0579 108.1001 107.832 110.8431 111.1399 110.9371 107.9465 107.8618 107.9759 113.2762 110.2077 110.1207 107.4436 107.8242 107.7738 117.291 123.2762 119.3894 105.1084 120.8895 110.4086 106.8619 103.5804 108.5173 125.7737 119.8095 114.387 107.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 15 15 15 35 35 35 2 2 2 15 15 15 35 35 35 2 2 2 3 3 3 35 35 35 2 2 3 3 15 15 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 8 8 8 9 9 9 37 37 37 5 5 5 9 9 9 37 37 37 5 5 5 8 8 8 37 37 37 5 5 5 8 8 8 9 9 9 3 3 3 4 4 4 12 12 12 5 5 5 21 21 21 22 22 22 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 8 8 8 10 10 10 4 23 24 7 25 26 1 1 36 36 4 4 38 38 41 41 4 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 35 35 35 35 37 37 37 37 37 37 37 37 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 35 35 35 35 35 35 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 37 37 37 37 37 37 37 37 37 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 13 13 13 39 39 39 39 39 39 39 39 39 39 41 41 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 29 30 31 29 30 31 29 30 31 36 39 36 39 36 39 4 7 11 4 7 11 4 7 11 4 6 12 4 6 12 4 6 12 3 6 12 3 6 12 3 6 12 2 7 11 2 7 11 2 7 11 14 23 24 14 23 24 14 23 24 38 39 41 38 39 41 38 39 41 7 21 22 7 21 22 7 21 22 8 10 16 8 10 16 8 10 16 2 4 11 2 4 11 2 4 11 13 25 26 13 25 26 13 25 26 32 33 34 32 33 34 32 33 34 28 28 28 27 27 27 37 40 37 40 35 40 35 40 35 40 42 42 24.741 -99.1978 146.7806 147.3191 23.3804 -90.6412 -93.1642 142.897 28.8755 -36.822 85.8067 -160.0746 -159.4604 -36.8316 77.287 82.9285 -154.4427 -40.3241 58.8737 -61.1732 178.68 -177.1162 62.8369 -57.3099 -61.0516 178.9015 58.7547 -128.3665 54.0488 110.0983 -67.4864 -8.1728 174.2425 33.3699 -82.5774 155.4228 157.7198 41.7725 -80.2273 -87.7982 156.2545 34.2547 -10.0212 101.5997 -135.8702 -132.8172 -21.1962 101.3339 111.8848 -136.4942 -13.9641 64.811 -51.7382 -170.3173 -178.2919 65.1589 -53.4202 -60.5552 -177.1044 64.3164 -76.921 44.6956 163.0838 167.8179 -70.5655 47.8228 50.134 171.7506 -69.8612 60.1157 -60.6661 -179.4828 167.8893 47.1075 -71.7093 -66.8639 172.3543 53.5376 -76.1492 44.6227 172.7533 167.791 -71.4371 56.6935 45.2016 165.9735 -65.8959 -79.0256 160.6906 42.3701 40.2862 -79.9976 161.6819 159.2298 38.946 -79.3744 -12.0021 109.9466 -133.3127 108.6196 -129.4316 -12.6909 -132.98 -11.0313 105.7094 97.6401 -20.701 -140.8062 -19.2705 -137.6115 102.2833 -140.1457 101.5133 -18.5919 -179.0254 60.6434 -55.9959 -64.6233 175.0454 58.4061 59.5063 -60.825 -177.4643 66.7907 -172.8068 -54.0381 -49.4994 70.9031 -170.3282 -175.4643 -55.0618 63.7068 171.3364 -66.1701 52.4632 -179.6192 -60.8673 57.13 -2.8058 179.2933 179.6577 1.7568 15.9041 -166.0956 135.8178 -46.1819 -113.0653 64.935 -82.2699 165.6453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.15869999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;15;16;35;37;39;13;14;41;11;12;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;36;38;40;42/rA:42nC0C0C0C0C0C0C0C0C0C0H0H0O0O0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0H0C0H0C0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7053,1.9436,.0141;.0235,1.0933,-1.0598;-.3876,1.4752,1.4502;-.6712,-.8502,.3638;-.2147,-.051,1.6141;1.2893,-.3718,1.6587;1.7432,-.4262,.1749;.4,-.3316,-.6274;-.5315,-2.345,.7058;2.7109,.7312,-.0551;.4625,-.9568,-1.5197;-.7214,-.3862,2.5238;3.1319,.7751,-1.4081;-1.446,-2.715,1.7389;-.3285,3.4131,-.1426;2.5025,-1.7114,-.1674;.9177,1.6149,-1.4024;-.6331,1.026,-1.9301;.5275,1.9677,1.7929;-1.1826,1.8396,2.1055;1.4962,-1.315,2.1669;1.8319,.3937,2.2202;.4979,-2.5174,1.042;-.6982,-2.9817,-.1596;3.575,.5796,.6061;2.2475,1.6817,.2343;3.7569,1.4987,-1.5033;-1.2093,-3.5912,2.0562;-.5931,3.7783,-1.1394;.7455,3.5602,-.0038;-.8524,4.0327,.5916;1.8648,-2.5944,-.1516;2.934,-1.637,-1.1675;3.3224,-1.8676,.5405;-2.1932,1.8001,-.1604;-2.7804,2.714,-.2264;-2.1515,-.7093,-.0979;-2.7366,-1.2702,.6507;-2.807,.6293,-.1914;-3.8866,.5859,-.3123;-2.3521,-1.3247,-1.3718;-2.1412,-.643,-2.0312; 0.000000 1.551614 0.000000 1.543572 2.571927 0.000000 2.815864 2.507346 2.582262 0.000000 2.603671 2.918202 1.544680 1.552468 0.000000 3.470518 3.337584 2.503362 2.397767 1.538518 0.000000 3.411357 2.605953 3.127627 2.458658 2.458791 1.552697 0.000000 2.609588 1.535955 2.863758 1.548864 2.341117 2.453377 1.567470 0.000000 4.347508 3.904794 3.894668 1.539726 2.487473 2.849015 3.022911 2.588207 0.000000 3.625573 2.891820 3.524106 3.756975 3.457870 2.484861 1.526072 2.607199 4.533766 0.000000 3.482598 2.146390 3.931528 2.200972 3.331567 3.335893 2.189357 1.091255 2.805008 3.170127 0.000000 3.424445 3.947911 2.174605 2.209773 1.093908 2.188927 3.404889 3.345208 2.679127 4.436133 4.251655 0.000000 4.255874 3.144040 4.587645 4.499464 4.584300 3.757107 2.424316 3.049233 5.255869 1.417706 3.183977 5.626366 0.000000 5.022571 4.949288 4.331420 2.443038 2.937408 3.602625 4.225620 3.832434 1.428447 5.689837 4.165585 2.562076 6.560604 0.000000 1.525089 2.519271 2.509166 4.306970 3.885745 4.493095 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-0.39082 -0.38534 -0.37711 -0.37248 -0.35971 -0.35206 -0.34144 -0.32686 -0.32307 -0.31918 -0.31228 -0.30333 -0.30067 -0.29115 -0.28785 -0.28012 -0.25835 0.00607 0.03754 0.04765 0.05453 0.06037 0.07060 0.07630 0.08241 0.08349 0.09534 0.10166 0.11039 0.11599 0.11976 0.12116 0.12784 0.13083 0.13694 0.14271 0.14543 0.14976 0.15275 0.15804 0.16332 0.16772 0.17123 0.17688 0.17832 0.19583 0.19828 0.20452 0.20770 0.20841 0.21995 0.22749 0.23397 0.23577 0.24565 0.24902 0.25641 0.26227 0.26846 0.27313 0.27990 0.28789 0.28988 0.29652 0.30823 0.31131 0.31849 0.32320 0.32938 0.33791 0.34078 0.34407 0.35211 0.36125 0.36599 0.37103 0.37575 0.37997 0.38330 0.38603 0.39421 0.39791 0.40293 0.40523 0.41578 0.41677 0.42096 0.42277 0.42949 0.43349 0.43670 0.43870 0.44179 0.44465 0.44665 0.45033 0.45654 0.46572 0.46908 0.47545 0.47594 0.47761 0.48160 0.48495 0.49233 0.49394 0.50004 0.50151 0.50505 0.51096 0.51816 0.52063 0.52428 0.52807 0.53023 0.54067 0.54527 0.54736 0.55533 0.56251 0.56555 0.57743 0.58175 0.59085 0.59806 0.60155 0.60422 0.61052 0.61884 0.62961 0.64021 0.64878 0.65549 0.66496 0.66576 0.67594 0.68009 0.68651 0.68788 0.69987 0.71046 0.71981 0.73302 0.74754 0.75134 0.76507 0.77196 0.77532 0.78600 0.80296 0.80939 0.81501 0.82430 0.84281 0.85020 0.85955 0.87613 0.88188 0.89459 0.89758 0.90833 0.91687 0.92289 0.93247 0.93677 0.95049 0.95448 0.95775 0.96819 0.97480 0.99488 0.99767 0.99856 1.01144 1.01634 1.02888 1.03943 1.04741 1.05628 1.06393 1.06849 1.07965 1.08233 1.08911 1.10770 1.10897 1.11737 1.12619 1.13330 1.14658 1.15050 1.15748 1.18465 1.19176 1.19830 1.20147 1.20625 1.22487 1.23114 1.24304 1.24747 1.25565 1.26108 1.28243 1.28454 1.29264 1.30645 1.31855 1.32209 1.32876 1.33586 1.34862 1.35581 1.36396 1.36819 1.37637 1.38522 1.39994 1.40844 1.41888 1.42651 1.43875 1.45049 1.46476 1.46964 1.48782 1.49680 1.50847 1.51271 1.52027 1.52998 1.53517 1.54604 1.55253 1.55741 1.57038 1.57208 1.57723 1.58504 1.59388 1.60011 1.60823 1.61382 1.62215 1.62601 1.63642 1.64535 1.64906 1.65641 1.66317 1.66401 1.67355 1.67884 1.68917 1.70720 1.70858 1.71398 1.72200 1.73323 1.74310 1.74354 1.76333 1.77745 1.78165 1.79919 1.81256 1.82178 1.83620 1.84718 1.85584 1.86559 1.87799 1.89172 1.90625 1.91180 1.91473 1.92161 1.92899 1.93574 1.93880 1.95245 1.96162 1.97423 1.98148 1.99122 1.99816 2.01095 2.01605 2.02821 2.03627 2.05552 2.06411 2.07231 2.08099 2.09026 2.10300 2.11415 2.12097 2.13185 2.13413 2.14178 2.14416 2.16456 2.17317 2.18888 2.19055 2.19938 2.20677 2.21420 2.23384 2.23635 2.24484 2.25624 2.26032 2.26697 2.27530 2.28386 2.29651 2.29768 2.30441 2.31208 2.31797 2.34109 2.34890 2.35024 2.36137 2.36799 2.36978 2.37964 2.39269 2.39712 2.40574 2.41698 2.42088 2.43585 2.44514 2.45038 2.46091 2.46723 2.46896 2.47142 2.49447 2.50218 2.51094 2.52392 2.53757 2.54234 2.54669 2.54956 2.55723 2.57240 2.57575 2.59685 2.60468 2.61435 2.61673 2.62681 2.63199 2.64006 2.64366 2.64921 2.66101 2.66629 2.67875 2.68526 2.68856 2.70540 2.72030 2.72247 2.73469 2.73919 2.74618 2.75449 2.76203 2.77017 2.77486 2.78111 2.78697 2.79443 2.79854 2.80992 2.81729 2.82518 2.82952 2.83797 2.84324 2.85390 2.85964 2.86706 2.87871 2.88270 2.89356 2.90288 2.91181 2.91964 2.92838 2.93709 2.94355 2.96370 2.98744 2.99123 2.99407 3.00193 3.00977 3.01977 3.02439 3.03191 3.04041 3.05966 3.07269 3.07560 3.08547 3.10428 3.10856 3.11287 3.12569 3.13296 3.15065 3.15694 3.16510 3.16609 3.17658 3.19010 3.19094 3.20193 3.20435 3.21658 3.22688 3.23314 3.23613 3.24341 3.24959 3.26149 3.27154 3.27442 3.27962 3.28299 3.29487 3.30083 3.30861 3.31573 3.32086 3.33149 3.33322 3.34566 3.35094 3.35765 3.36863 3.37884 3.38470 3.38635 3.39078 3.40397 3.41775 3.42036 3.43046 3.43579 3.44175 3.45533 3.46451 3.47197 3.47839 3.48008 3.49895 3.50017 3.51165 3.53556 3.54021 3.54715 3.55764 3.56320 3.57186 3.59273 3.60100 3.60718 3.61833 3.62528 3.63664 3.66151 3.66791 3.67807 3.68386 3.69908 3.70594 3.71729 3.72855 3.74033 3.74918 3.76525 3.77088 3.77717 3.78897 3.80308 3.80854 3.81828 3.82235 3.83581 3.84697 3.86267 3.87175 3.87829 3.89021 3.90390 3.90857 3.91882 3.93671 3.94079 3.95607 3.96957 3.99147 4.01206 4.02128 4.03277 4.03954 4.04739 4.05728 4.06389 4.07720 4.09256 4.10064 4.10659 4.11996 4.13232 4.13993 4.14396 4.16571 4.17082 4.17812 4.19317 4.21198 4.22375 4.23264 4.24955 4.25953 4.26883 4.28729 4.30010 4.32034 4.33500 4.34813 4.35298 4.36809 4.38503 4.38983 4.40564 4.42525 4.44269 4.45253 4.46598 4.46701 4.48259 4.49522 4.51358 4.52409 4.53445 4.55011 4.56516 4.57822 4.58408 4.59359 4.60248 4.62448 4.63051 4.65320 4.67280 4.70867 4.72083 4.73074 4.75503 4.77814 4.79685 4.80235 4.82827 4.85925 4.88940 4.91631 4.93617 4.94936 4.96858 5.00062 5.01565 5.04405 5.06555 5.07131 5.10451 5.12443 5.14330 5.17435 5.18614 5.24854 5.26336 5.29941 5.30440 5.31021 5.32521 5.37462 5.39008 5.40836 5.41702 5.44482 5.46113 5.49495 5.50426 5.53979 5.62441 5.76442 5.78130 5.78776 5.81199 5.83149 5.88530 5.94553 5.95024 5.95949 6.34197 6.34581 6.36334 6.52268 6.53947 6.56141 6.73533 6.74274 6.79537 6.80123 6.82555 6.91776 7.03035 7.03937 7.06152 7.20108 7.21785 7.22312 22.48695 22.54943 22.56461 22.66171 22.67178 22.76973 22.78347 22.81024 22.82866 22.88145 23.03447 23.04881 23.06709 23.09909 23.14358 44.07759 44.11000 44.27641 1-A. Mulliken charges: 1 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 C C C C C C C C C C H H O O C C H H H H H H H H H H H H H H H H H H C H C H C H O H 0.342149 -0.323438 -0.333491 0.272427 0.037459 -0.329433 0.010594 -0.039810 -0.178680 -0.163273 0.102977 0.085642 -0.483635 -0.487470 -0.437722 -0.430564 0.135148 0.115120 0.124058 0.115982 0.134862 0.123400 0.113348 0.120858 0.125500 0.121337 0.333823 0.331617 0.135762 0.135448 0.133414 0.131086 0.134726 0.126267 -0.347627 0.119911 0.063163 0.095977 -0.224344 0.117032 -0.482351 0.322752 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1261 0.7052 1.1601 3.4081 -109.1883 -100.3228 -114.9492 4.6689 2.1124 -1.5607 -1.0349 7.8306 -6.7958 4.6689 2.1124 -1.5607 61.0000 -45.3474 -11.8623 -21.5420 12.5854 15.5767 4.6620 4.7041 0.3565 -1.7462 -2046.0824 -1842.9031 -765.3221 124.6429 -43.5737 126.6253 -26.6224 2.1360 -14.8775 -646.4354 -562.0294 -477.3961 -39.8328 -11.6698 -0.7370 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -811.0396014 6.618E-9 2.598E-6 -1.9924836,6.2990779,-4.3065943,1.2590639,1.4508231,-3.3289083 C01 [X(C15H24O3)] 1.1095197 0.7105847 0.2489164 0.000000604 -0.000002822 0.000003513 -0.000000471 0.000006654 -0.000002902 -0.000001134 -0.000006194 0.000000087 -0.000002838 -0.000001471 -0.000000987 0.000001701 0.000007005 0.000000533 -0.000000927 0.000000707 -0.000000387 0.000001583 -0.000004599 0.000001661 0.000002640 -0.000005382 0.000003020 0.000005807 -0.000002612 -0.000006187 0.000002981 0.000000296 -0.000002613 0.000000040 0.000002314 -0.000000300 0.000000755 -0.000003064 -0.000002028 -0.000007330 0.000009348 0.000002143 -0.000000498 -0.000003204 0.000001473 -0.000000752 0.000000960 0.000000215 -0.000001977 0.000003583 -0.000004071 0.000002429 0.000001710 0.000001497 0.000000472 0.000000975 0.000002025 -0.000001057 0.000000439 0.000002316 -0.000000704 -0.000000698 0.000001462 -0.000002011 -0.000001877 -0.000000331 0.000000060 -0.000001845 0.000000831 -0.000000250 -0.000001146 -0.000001064 0.000000427 0.000001016 -0.000001188 -0.000001345 0.000001528 0.000000479 -0.000002116 0.000000003 -0.000000191 0.000005321 -0.000001497 0.000001601 -0.000000997 -0.000003661 -0.000002540 -0.000000719 0.000001270 0.000002819 -0.000001082 0.000000040 0.000002470 -0.000001193 -0.000000745 0.000003254 -0.000000105 0.000000747 0.000000274 0.000000889 0.000001724 -0.000000568 0.000000925 -0.000000211 -0.000001966 -0.000003540 0.000001284 0.000002137 -0.000000380 -0.000000652 0.000003665 0.000003511 -0.000002517 -0.000006522 0.000000733 0.000000007 -0.000000344 0.000002851 0.000003742 0.000000004 -0.000000330 -0.000003047 -0.000002731 -0.000003130 0.000001381 0.000000347 0.000001154 0.000000511 -0.000000901 228.15869999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;15;16;35;37;39;13;14;41;11;12;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;36;38;40;42/rA:42nC0C0C0C0C0C0C0C0C0C0H0H0O0O0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0H0C0H0C0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6822,1.9382,-.0032;.0184,1.0591,-1.0732;-.3412,1.4917,1.4362;-.6842,-.8458,.4;-.2086,-.0349,1.6312;1.2796,-.411,1.6747;1.741,-.4236,.192;.3887,-.3578,-.6073;-.5614,-2.3504,.6865;2.6697,.7728,-.0139;.4525,-1.0082,-1.4841;-.7228,-.3417,2.5433;3.1167,.8409,-1.3582;-1.3718,-2.6801,1.8096;-.2946,3.4006,-.1967;2.5639,-1.662,-.1758;.912,1.5616,-1.4438;-.6495,.9922,-1.9372;.5915,1.9705,1.7495;-1.1127,1.8912,2.0995;1.4307,-1.3879,2.138;1.8519,.3029,2.274;.465,-2.6407,.8926;-.8952,-2.895,-.2026;3.5259,.645,.662;2.1719,1.7055,.2712;3.6997,1.6003,-1.4409;-1.3902,-3.6372,1.8882;-.5756,3.749,-1.1949;.7831,3.5413,-.0819;-.7982,4.0388,.5355;1.9879,-2.5858,-.1462;2.9676,-1.5604,-1.1847;3.4078,-1.7713,.5124;-2.1752,1.8084,-.1451;-2.7515,2.7287,-.2162;-2.1613,-.6987,-.055;-2.7407,-1.2845,.664;-2.807,.6447,-.1395;-3.8897,.6171,-.2346;-2.3732,-1.3861,-1.2991;-2.0812,-.8002,-2.0046; Gaussian 16 GINC-IRENE5066 GANDONVI job AS64L-G16RevC.01 120 C1[X(C15H24O3)] RPBE1PBE def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.15869999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;15;16;35;37;39;13;14;41;11;12;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;36;38;40;42/rA:42nC0C0C0C0C0C0C0C0C0C0H0H0O0O0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0H0C0H0C0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6822,1.9382,-.0032;.0184,1.0591,-1.0732;-.3412,1.4917,1.4362;-.6842,-.8458,.4;-.2086,-.0349,1.6312;1.2796,-.411,1.6747;1.741,-.4236,.192;.3887,-.3578,-.6073;-.5614,-2.3504,.6865;2.6697,.7728,-.0139;.4525,-1.0082,-1.4841;-.7228,-.3417,2.5433;3.1167,.8409,-1.3582;-1.3718,-2.6801,1.8096;-.2946,3.4006,-.1967;2.5639,-1.662,-.1758;.912,1.5616,-1.4438;-.6495,.9922,-1.9372;.5915,1.9705,1.7495;-1.1127,1.8912,2.0995;1.4307,-1.3879,2.138;1.8519,.3029,2.274;.465,-2.6407,.8926;-.8952,-2.895,-.2026;3.5259,.645,.662;2.1719,1.7055,.2712;3.6997,1.6003,-1.4409;-1.3902,-3.6372,1.8882;-.5756,3.749,-1.1949;.7831,3.5413,-.0819;-.7982,4.0388,.5355;1.9879,-2.5858,-.1462;2.9676,-1.5604,-1.1847;3.4078,-1.7713,.5124;-2.1752,1.8084,-.1451;-2.7515,2.7287,-.2162;-2.1613,-.6987,-.055;-2.7407,-1.2845,.664;-2.807,.6447,-.1395;-3.8897,.6171,-.2346;-2.3732,-1.3861,-1.2991;-2.0812,-.8002,-2.0046; job Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. 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 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 13 14 15 15 15 16 16 16 35 35 37 37 37 39 41 2 3 15 35 8 17 18 5 19 20 5 8 9 37 6 12 7 21 22 8 10 16 11 14 23 24 13 25 26 27 28 29 30 31 32 33 34 36 39 38 39 41 40 42 1.552 1.5451 1.5253 1.5053 1.5368 1.0902 1.0941 1.5447 1.0942 1.093 1.5491 1.5505 1.5365 1.5525 1.5356 1.0911 1.5528 1.0917 1.0937 1.5723 1.5285 1.5317 1.0935 1.4236 1.0864 1.0948 1.4183 1.0983 1.095 0.9609 0.9605 1.094 1.0928 1.0941 1.089 1.0914 1.0944 1.0883 1.3242 1.0936 1.4929 1.4371 1.0872 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 15 1 1 1 8 8 17 1 1 1 5 5 19 5 5 5 8 8 9 3 3 3 4 4 6 5 5 5 7 7 21 6 6 6 8 8 10 2 2 2 4 4 7 4 4 4 14 14 23 7 7 7 13 13 25 10 9 1 1 1 29 29 30 7 7 7 32 32 33 1 1 36 4 4 4 38 38 39 35 35 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 14 15 15 15 15 15 15 16 16 16 16 16 16 35 35 35 37 37 37 37 37 37 39 39 39 41 3 15 35 15 35 35 8 17 18 17 18 18 5 19 20 19 20 20 8 9 37 9 37 37 4 6 12 6 12 12 7 21 22 21 22 22 8 10 16 10 16 16 4 7 11 7 11 11 14 23 24 23 24 24 13 25 26 25 26 26 27 28 29 30 31 30 31 31 32 33 34 33 34 34 36 39 39 38 39 41 39 41 41 37 40 40 42 112.2717 109.9349 109.5014 109.8283 106.3634 108.8303 114.9608 110.0792 107.6727 109.3 109.2777 105.0742 114.9698 109.164 107.6923 108.8523 110.1987 105.5431 97.9966 109.8699 118.3896 111.9648 115.9824 102.9122 112.9951 109.1996 110.0564 101.0607 111.8666 111.3617 105.244 111.4226 111.264 110.9095 111.9033 106.2064 103.2669 107.6261 113.2943 114.921 111.9517 105.9101 108.6874 113.5746 108.6222 104.5806 111.9681 109.4236 109.171 111.8698 108.1381 109.043 110.6103 108.0069 110.9005 107.436 110.8197 110.0718 110.4358 107.0579 108.1001 107.832 110.8431 111.1399 110.9371 107.9465 107.8618 107.9759 113.2762 110.2077 110.1207 107.4436 107.8242 107.7738 117.291 123.2762 119.3894 105.1084 120.8895 110.4086 106.8619 103.5804 108.5173 125.7737 119.8095 114.387 107.381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 3 15 15 15 35 35 35 2 2 2 15 15 15 35 35 35 2 2 2 3 3 3 35 35 35 2 2 3 3 15 15 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 8 8 8 9 9 9 37 37 37 5 5 5 9 9 9 37 37 37 5 5 5 8 8 8 37 37 37 5 5 5 8 8 8 9 9 9 3 3 3 4 4 4 12 12 12 5 5 5 21 21 21 22 22 22 6 6 6 10 10 10 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 8 8 8 10 10 10 4 23 24 7 25 26 1 1 36 36 4 4 38 38 41 41 4 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 10 10 10 35 35 35 35 37 37 37 37 37 37 37 37 37 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 15 15 15 35 35 35 35 35 35 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 37 37 37 37 37 37 37 37 37 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 13 13 13 39 39 39 39 39 39 39 39 39 39 41 41 41 8 17 18 8 17 18 8 17 18 5 19 20 5 19 20 5 19 20 29 30 31 29 30 31 29 30 31 36 39 36 39 36 39 4 7 11 4 7 11 4 7 11 4 6 12 4 6 12 4 6 12 3 6 12 3 6 12 3 6 12 2 7 11 2 7 11 2 7 11 14 23 24 14 23 24 14 23 24 38 39 41 38 39 41 38 39 41 7 21 22 7 21 22 7 21 22 8 10 16 8 10 16 8 10 16 2 4 11 2 4 11 2 4 11 13 25 26 13 25 26 13 25 26 32 33 34 32 33 34 32 33 34 28 28 28 27 27 27 37 40 37 40 35 40 35 40 35 40 42 42 42 24.741 -99.1978 146.7806 147.3191 23.3804 -90.6412 -93.1642 142.897 28.8755 -36.822 85.8067 -160.0746 -159.4604 -36.8316 77.287 82.9285 -154.4427 -40.3241 58.8737 -61.1732 178.68 -177.1162 62.8369 -57.3099 -61.0516 178.9015 58.7547 -128.3665 54.0488 110.0983 -67.4864 -8.1728 174.2425 33.3699 -82.5774 155.4228 157.7198 41.7725 -80.2273 -87.7982 156.2545 34.2547 -10.0212 101.5997 -135.8702 -132.8172 -21.1962 101.3339 111.8848 -136.4942 -13.9641 64.811 -51.7382 -170.3173 -178.2919 65.1589 -53.4202 -60.5552 -177.1044 64.3164 -76.921 44.6956 163.0838 167.8179 -70.5655 47.8228 50.134 171.7506 -69.8612 60.1157 -60.6661 -179.4828 167.8893 47.1075 -71.7093 -66.8639 172.3543 53.5376 -76.1492 44.6227 172.7533 167.791 -71.4371 56.6935 45.2016 165.9735 -65.8959 -79.0256 160.6906 42.3701 40.2862 -79.9976 161.6819 159.2298 38.946 -79.3744 -12.0021 109.9466 -133.3127 108.6196 -129.4316 -12.6909 -132.98 -11.0313 105.7094 97.6401 -20.701 -140.8062 -19.2705 -137.6115 102.2833 -140.1457 101.5133 -18.5919 -179.0254 60.6434 -55.9959 -64.6233 175.0454 58.4061 59.5063 -60.825 -177.4643 66.7907 -172.8068 -54.0381 -49.4994 70.9031 -170.3282 -175.4643 -55.0618 63.7068 171.3364 -66.1701 52.4632 -179.6192 -60.8673 57.13 -2.8058 179.2933 179.6577 1.7568 15.9041 -166.0956 135.8178 -46.1819 -113.0653 64.935 -82.2699 165.6453 52.3413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00096 0.00143 0.00169 0.00313 0.00319 0.00346 0.00430 0.00575 0.00654 0.00911 0.01075 0.01120 0.01762 0.01861 0.02330 0.02503 0.02823 0.03043 0.03144 0.03801 0.03893 0.03896 0.03960 0.04018 0.04052 0.04216 0.04351 0.04409 0.04434 0.04477 0.04572 0.04753 0.04769 0.04906 0.05068 0.05345 0.05642 0.05877 0.06009 0.06142 0.06671 0.06793 0.07011 0.07114 0.07210 0.07461 0.07731 0.07947 0.08348 0.08759 0.09144 0.09547 0.09864 0.09884 0.10234 0.11170 0.11368 0.11657 0.11866 0.11918 0.12255 0.13294 0.13510 0.14254 0.14496 0.14592 0.15055 0.15495 0.15622 0.15765 0.15976 0.17035 0.17445 0.18526 0.19885 0.20836 0.22146 0.22922 0.23313 0.23705 0.24757 0.25229 0.25775 0.26068 0.27458 0.28535 0.28870 0.29071 0.29926 0.30842 0.31394 0.31803 0.32212 0.32706 0.32890 0.33066 0.33226 0.33456 0.33553 0.33583 0.33671 0.33696 0.33770 0.33867 0.34127 0.34287 0.34410 0.34550 0.34923 0.35014 0.35094 0.35349 0.35684 0.36184 0.38055 0.38507 0.52938 0.53739 0.53905 0.58667 Angle between quadratic step and forces= 67.29 degrees. 1 2 0.00022462 0.00000028 0.00000027 0.00000000 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 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 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 2.93278 2.91988 2.88234 2.84467 2.90416 2.06015 2.06753 2.91901 2.06782 2.06553 2.92736 2.92997 2.90365 2.93385 2.90189 2.06195 2.93443 2.06302 2.06679 2.97119 2.88837 2.89446 2.06650 2.69022 2.05307 2.06884 2.68026 2.07548 2.06929 1.81587 1.81502 2.06737 2.06516 2.06753 2.05794 2.06245 2.06812 2.05654 2.50237 2.06653 2.82123 2.71563 2.05454 1.81870 1.95951 1.91873 1.91116 1.91687 1.85639 1.89945 2.00644 1.92124 1.87924 1.90764 1.90726 1.83389 2.00660 1.90527 1.87958 1.89983 1.92333 1.84207 1.71036 1.91759 2.06629 1.95415 2.02428 1.79616 1.97214 1.90589 1.92085 1.76384 1.95244 1.94363 1.83685 1.94469 1.94192 1.93574 1.95308 1.85365 1.80235 1.87843 1.97736 2.00575 1.95393 1.84848 1.89695 1.98225 1.89581 1.82528 1.95421 1.90980 1.90539 1.95250 1.88737 1.90316 1.93051 1.88508 1.93558 1.87511 1.93417 1.92112 1.92747 1.86851 1.88670 1.88202 1.93458 1.93976 1.93622 1.88402 1.88254 1.88453 1.97704 1.92349 1.92197 1.87525 1.88189 1.88101 2.04711 2.15157 2.08374 1.83449 2.10992 1.92699 1.86509 1.80782 1.89398 2.19517 2.09107 1.99643 1.87415 0.43181 -1.73133 2.56181 2.57120 0.40806 -1.58199 -1.62602 2.49402 0.50397 -0.64267 1.49761 -2.79383 -2.78311 -0.64283 1.34891 1.44738 -2.69553 -0.70379 1.02754 -1.06767 3.11855 -3.09126 1.09671 -1.00025 -1.06555 3.12242 1.02546 -2.24042 0.94333 1.92158 -1.17786 -0.14264 3.04111 0.58241 -1.44125 2.71264 2.75273 0.72907 -1.40023 -1.53237 2.72716 0.59786 -0.17490 1.77325 -2.37138 -2.31810 -0.36994 1.76861 1.95276 -2.38227 -0.24372 1.13117 -0.90300 -2.97260 -3.11178 1.13724 -0.93236 -1.05689 -3.09105 1.12253 -1.34252 0.78008 2.84635 2.92898 -1.23160 0.83466 0.87500 2.99761 -1.21931 1.04922 -1.05882 -3.13257 2.93022 0.82218 -1.25156 -1.16699 3.00815 0.93441 -1.32905 0.77881 3.01511 2.92851 -1.24681 0.98949 0.78892 2.89678 -1.15010 -1.37926 2.80458 0.73950 0.70313 -1.39622 2.82188 2.77908 0.67974 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0.5510047 0.4653161 0.3325080 1 -811.039601421 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.37D-14 1.00D-09 XBig12= 1.19D+02 3.53D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.37D-14 1.00D-09 XBig12= 9.34D+00 5.88D-01. 126 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 1.28D-01 3.77D-02. 126 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 5.22D-04 2.32D-03. 126 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 1.53D-06 9.27D-05. 122 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 3.70D-09 2.95D-06. 34 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 6.05D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 9.54D-15 1.02D-08. 2 vectors produced by pass 8 Test12= 4.37D-14 1.00D-09 XBig12= 3.46D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 791 with 129 vectors. Isotropic polarizability for W= 0.000000 236.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.57822 4.58408 4.59359 4.60248 4.62448 4.63051 4.65320 4.67280 4.70867 4.72083 4.73074 4.75503 4.77814 4.79685 4.80235 4.82827 4.85925 4.88940 4.91631 4.93617 4.94936 4.96858 5.00062 5.01565 5.04405 5.06555 5.07131 5.10451 5.12443 5.14330 5.17435 5.18614 5.24854 5.26336 5.29941 5.30440 5.31021 5.32521 5.37462 5.39008 5.40836 5.41702 5.44482 5.46113 5.49495 5.50426 5.53979 5.62441 5.76442 5.78130 5.78776 5.81199 5.83149 5.88530 5.94553 5.95024 5.95949 6.34197 6.34581 6.36334 6.52268 6.53947 6.56141 6.73533 6.74274 6.79537 6.80123 6.82555 6.91776 7.03035 7.03937 7.06152 7.20108 7.21785 7.22312 22.48695 22.54943 22.56461 22.66171 22.67178 22.76973 22.78347 22.81024 22.82866 22.88145 23.03447 23.04881 23.06709 23.09909 23.14358 44.07759 44.11000 44.27641 1-A. Mulliken charges: 1 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 C C C C C C C C C C H H O O C C H H H H H H H H H H H H H H H H H H C H C H C H O H 0.342150 -0.323438 -0.333490 0.272428 0.037460 -0.329433 0.010594 -0.039810 -0.178680 -0.163274 0.102977 0.085641 -0.483634 -0.487470 -0.437722 -0.430564 0.135148 0.115120 0.124057 0.115981 0.134862 0.123399 0.113348 0.120859 0.125500 0.121337 0.333823 0.331617 0.135762 0.135448 0.133414 0.131086 0.134726 0.126267 -0.347624 0.119910 0.063164 0.095976 -0.224346 0.117032 -0.482352 0.322752 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 13 14 15 16 35 37 39 41 C C C C C C C C C C O O C C C C C O 0.342150 -0.073170 -0.093452 0.272428 0.123101 -0.071171 0.010594 0.063167 0.055526 0.083563 -0.149811 -0.155853 -0.033098 -0.038485 -0.227714 0.159140 -0.107315 -0.159599 0.00000 245.002 5.898 247.054 4.162 4.389 217.559 251.432 11.963 249.886 4.027 5.140 237.853 -14.0741 0.0005 0.0007 0.0007 3.8646 8.7861 82.8411 86.9454 111.6318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 82.8292 86.9409 111.6288 132.8933 152.2458 161.4948 175.0614 206.8663 210.0537 212.2404 239.6256 264.4065 281.2976 290.4609 301.6916 308.7776 323.3062 339.0318 350.8609 376.2734 379.3456 410.1740 438.4355 459.9326 466.9472 492.9133 525.8829 562.5176 596.8267 620.3971 668.7081 670.1542 720.1085 738.8498 775.5691 819.8612 851.5041 870.6599 891.1306 912.7180 915.1891 929.9569 944.4089 951.5385 976.9341 989.1034 1005.1164 1008.5446 1016.1602 1032.5378 1047.8758 1062.9830 1068.5675 1088.5544 1103.4333 1113.0286 1132.8879 1136.4290 1151.2796 1170.8394 1183.2587 1190.1000 1204.6255 1206.0519 1230.7380 1236.3708 1243.3929 1265.7817 1275.4623 1281.3468 1282.5707 1296.3732 1310.7118 1322.1510 1325.6861 1337.8683 1343.8180 1365.1611 1373.8896 1394.4404 1396.2325 1398.7316 1410.9712 1428.0449 1436.8439 1444.6116 1474.3314 1476.3132 1479.2706 1483.0200 1488.8151 1493.4980 1499.9602 1519.7502 1530.0140 1751.6567 3010.3295 3035.0179 3047.4177 3049.9901 3054.5729 3056.7115 3062.4003 3065.3079 3073.2941 3074.8031 3085.3861 3101.2411 3107.5233 3108.4994 3115.5707 3122.4389 3124.0570 3142.9505 3145.6227 3165.3860 3168.9324 3835.5389 3863.9112 3870.1649 5.4244 4.3114 3.5272 4.2520 4.4029 1.6194 1.0858 2.5312 2.0296 1.1718 2.0501 1.3472 2.0999 2.3272 1.5285 2.1068 4.0158 2.5727 3.0111 2.8568 3.3617 2.3102 2.6004 2.9037 2.8173 2.1859 4.1103 2.4735 3.9382 3.3210 3.6923 3.3301 3.7634 2.5416 2.0576 2.9279 2.1554 2.7091 2.0479 1.9218 1.9509 2.4084 1.8678 1.8070 1.5542 1.7797 3.1468 1.5171 1.5002 3.4926 2.2419 2.1804 2.3664 4.5146 2.4139 1.9489 2.0793 1.7774 1.7854 1.4596 1.9920 1.6819 1.9773 1.6767 1.3800 1.3444 1.3324 1.5225 1.5124 1.4833 1.5297 1.2711 1.4485 1.5506 1.5176 1.7540 1.4454 1.5340 1.5261 1.2676 1.2932 1.3055 1.3387 1.5628 1.4486 1.3947 1.0577 1.0539 1.0709 1.0791 1.0695 1.0830 1.0838 1.0753 1.0715 7.6723 1.0647 1.0357 1.0634 1.0423 1.0722 1.0696 1.0646 1.0958 1.0835 1.0832 1.0995 1.0964 1.1013 1.0935 1.1014 1.0932 1.0960 1.0843 1.0993 1.0905 1.0970 1.0662 1.0664 1.0666 0.0219 0.0192 0.0259 0.0442 0.0601 0.0249 0.0196 0.0638 0.0528 0.0311 0.0694 0.0555 0.0979 0.1157 0.0820 0.1184 0.2473 0.1742 0.2184 0.2383 0.2850 0.2290 0.2945 0.3619 0.3619 0.3129 0.6697 0.4611 0.8265 0.7531 0.9728 0.8812 1.1498 0.8175 0.7292 1.1596 0.9208 1.2100 0.9581 0.9432 0.9627 1.2272 0.9815 0.9640 0.8739 1.0258 1.8731 0.9092 0.9127 2.1938 1.4504 1.4516 1.5920 3.1519 1.7317 1.4225 1.5723 1.3524 1.3943 1.1789 1.6432 1.4035 1.6906 1.4369 1.2315 1.2108 1.2137 1.4372 1.4496 1.4349 1.4826 1.2586 1.4661 1.5970 1.5714 1.8497 1.5379 1.6844 1.6972 1.4523 1.4853 1.5049 1.5702 1.8778 1.7620 1.7149 1.3546 1.3534 1.3807 1.3984 1.3968 1.4233 1.4367 1.4632 1.4778 13.8699 5.6848 5.6208 5.8186 5.7126 5.8943 5.8883 5.8824 6.0666 6.0295 6.0339 6.1668 6.2127 6.2660 6.2254 6.2987 6.2798 6.3021 6.3109 6.4086 6.4379 6.4903 9.2416 9.3809 9.4124 1.3097 16.1527 2.0658 1.9082 6.5818 56.3132 112.4953 2.9737 4.7019 159.8936 18.9133 1.1266 4.6091 11.9466 72.1499 66.7939 16.6701 1.3964 3.6495 4.0241 0.7524 2.5072 2.2810 8.3881 4.2762 8.8869 6.6800 16.1612 3.1289 1.0019 0.1486 20.6772 3.8055 13.6605 31.3031 16.1032 20.1122 7.6067 8.5243 7.5471 3.5967 2.6316 0.6368 30.5381 1.8000 3.7681 182.5120 8.0486 18.9668 59.6925 4.4454 10.4229 83.1163 59.2448 115.7365 10.3552 23.2667 6.3088 15.9737 18.8741 5.3196 4.6251 3.0561 0.9208 26.3889 74.9864 12.7468 24.7741 2.2716 3.1693 4.7664 9.5959 0.3222 7.8392 2.7797 0.5557 2.6969 3.6297 2.3051 9.9562 4.4682 37.0916 22.4677 22.1359 18.3079 2.9076 10.1839 3.7709 8.9973 1.5836 24.5032 26.2989 4.0925 18.9687 18.8541 9.8802 75.4368 41.5245 56.6792 49.0548 36.8235 57.6219 82.4228 85.1396 18.6407 56.9334 29.6740 46.9499 56.1066 52.0132 45.1252 24.8009 45.7297 14.6079 48.5142 28.4117 52.0594 37.2260 80.2785 83.8993 -0.06 0.00 0.05 -0.03 0.02 0.05 -0.01 -0.00 0.04 0.01 -0.01 0.01 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.00 0.00 0.02 -0.03 -0.00 0.09 0.02 -0.05 -0.07 -0.01 0.03 0.00 0.01 -0.02 0.01 -0.07 -0.06 -0.12 0.04 0.09 0.18 -0.11 0.04 0.04 -0.07 -0.04 -0.02 -0.03 0.04 0.08 -0.00 0.03 0.04 0.01 0.00 -0.00 0.02 -0.02 0.07 0.02 0.01 0.02 0.03 0.02 -0.02 -0.04 -0.03 0.04 -0.12 -0.03 0.13 0.05 -0.07 -0.12 0.07 -0.05 -0.05 -0.03 -0.10 -0.16 -0.10 0.13 0.18 -0.15 0.04 0.05 -0.10 0.08 0.03 -0.13 0.02 0.05 -0.10 0.01 -0.04 -0.05 -0.05 -0.01 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Gaussian 16 20-Jun-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 120 C1[X(C15H24O3)] RPBE1PBE def2TZVP SP # PBE1PBE/def2TZVP geom=allcheck nmr=spinspin scrf=(CPCM,solvent=methanol) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.15869999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;15;16;35;37;39;13;14;41;11;12;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;36;38;40;42/rA:42nC0C0C0C0C0C0C0C0C0C0H0H0O0O0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0C0H0C0H0C0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6822,1.9382,-.0032;.0184,1.0591,-1.0732;-.3412,1.4917,1.4362;-.6842,-.8458,.4;-.2086,-.0349,1.6312;1.2796,-.411,1.6747;1.741,-.4236,.192;.3887,-.3578,-.6073;-.5614,-2.3504,.6865;2.6697,.7728,-.0139;.4525,-1.0082,-1.4841;-.7228,-.3417,2.5433;3.1167,.8409,-1.3582;-1.3718,-2.6801,1.8096;-.2946,3.4006,-.1967;2.5639,-1.662,-.1758;.912,1.5616,-1.4438;-.6495,.9922,-1.9372;.5915,1.9705,1.7495;-1.1127,1.8912,2.0995;1.4307,-1.3879,2.138;1.8519,.3029,2.274;.465,-2.6407,.8926;-.8952,-2.895,-.2026;3.5259,.645,.662;2.1719,1.7055,.2712;3.6997,1.6003,-1.4409;-1.3902,-3.6372,1.8882;-.5756,3.749,-1.1949;.7831,3.5413,-.0819;-.7982,4.0388,.5355;1.9879,-2.5858,-.1462;2.9676,-1.5604,-1.1847;3.4078,-1.7713,.5124;-2.1752,1.8084,-.1451;-2.7515,2.7287,-.2162;-2.1613,-.6987,-.055;-2.7407,-1.2845,.664;-2.807,.6447,-.1395;-3.8897,.6171,-.2346;-2.3732,-1.3861,-1.2991;-2.0812,-.8002,-2.0046; Chk=job.chk mem=110GB nprocshared=64 # PBE1PBE/def2TZVP geom=allcheck nmr=spinspin scrf=(CPCM,solvent=metha 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2101,72=3,74=-13/1,2,3,8 4//1 5/5=2,38=5,53=3/2 8/6=1,10=90,11=11/1 10/13=100,45=16,47=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 job Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 def2TZVP (5D, 7F) 792 A 702 A 702 1110 792 69 69 1567.8291563765 42 42 42 1.00e+00 60 F 0.000000 1.551958 0.000000 1.545132 2.571706 0.000000 2.813059 2.508520 2.579772 0.000000 2.605477 2.926108 1.544672 1.549090 0.000000 3.490332 3.361941 2.510826 2.381288 1.535614 0.000000 3.389395 2.601277 3.090660 2.470513 2.454251 1.552833 0.000000 2.604487 1.536813 2.851207 1.550474 2.339211 2.450298 1.572285 0.000000 4.345393 3.880393 3.920746 1.536545 2.525603 2.850860 3.042795 2.558737 0.000000 3.548694 2.869436 3.418389 3.747013 3.412210 2.486936 1.528458 2.614098 4.548120 0.000000 3.487379 2.151960 3.925253 2.206435 3.330080 3.319421 2.193504 1.093544 2.746105 3.201494 0.000000 3.418221 3.948529 2.175459 2.202120 1.091137 2.183885 3.406775 3.340982 2.740198 4.392145 4.248018 0.000000 4.179924 3.119075 4.493319 4.514817 4.556446 3.760370 2.427881 3.072943 5.281497 1.418333 3.245483 5.600256 0.000000 5.009041 4.921850 4.313384 2.413350 2.895189 3.492436 4.171095 3.785977 1.423601 5.619721 4.119652 2.535268 6.525259 0.000000 1.525268 2.519759 2.512509 4.305853 3.892486 4.528643 4.349662 3.842072 5.824605 3.965586 4.653332 4.657928 4.420235 6.493168 0.000000 4.850582 3.832673 4.580840 3.398228 3.687721 2.576526 1.531685 2.572676 3.314380 2.442494 2.568498 4.465352 2.822818 4.524111 5.813931 0.000000 2.181470 1.090186 3.141705 3.426870 3.641479 3.708262 2.702622 2.158192 4.691830 2.399238 2.610863 4.710926 2.321081 5.813139 2.528528 3.837735 0.000000 2.153264 1.094089 3.424121 2.973594 3.739389 4.328529 3.500384 2.160798 4.250278 3.842440 2.328365 4.675467 3.813458 5.295876 2.992670 4.524745 1.733764 0.000000 2.166762 3.021022 1.094242 3.373449 2.162340 2.480076 3.078783 3.319123 4.596695 2.977071 4.398630 2.775631 4.160598 5.048408 2.572498 4.559858 3.235291 4.011068 0.000000 2.146779 3.469536 1.093029 3.250094 2.178678 3.347240 4.140128 3.826091 4.504650 4.474802 4.868102 2.309762 5.562999 4.587844 2.867059 5.596400 4.094301 4.161455 1.741570 0.000000 4.484581 4.277165 3.453114 2.790564 2.185073 1.091703 2.193887 3.111839 2.646110 3.291576 3.771038 2.428245 4.475915 3.103452 5.599750 2.590951 4.668835 5.157465 3.483398 4.150031 0.000000 3.778985 3.890628 2.631473 3.356002 2.184601 1.093699 2.207842 3.298335 3.922229 2.474679 4.219018 2.667783 3.883573 4.416502 4.506365 3.220105 4.036046 4.946300 2.155153 3.367769 1.747707 0.000000 4.804655 4.213332 4.245258 2.187461 2.790991 2.499384 2.652285 2.732583 1.086437 4.163459 2.883355 3.069430 4.921285 2.053353 6.185582 2.550382 4.828858 4.737920 4.691877 4.948157 2.013269 3.534997 0.000000 4.842005 4.150567 4.715476 2.146365 3.466230 3.797948 3.635000 2.872166 1.094785 5.118281 2.649204 3.753576 5.602454 2.079046 6.324242 3.672334 4.966659 4.263745 5.449238 5.315549 3.627634 4.889385 1.764729 0.000000 4.452254 3.935121 4.033731 4.473945 3.917617 2.680697 2.132710 3.529709 5.067472 1.098296 4.096907 4.750229 2.070544 6.029943 4.788214 2.636207 3.479524 4.930556 3.398586 5.013588 3.271239 2.349013 4.496423 5.729301 0.000000 2.876606 2.619697 2.778263 3.831868 3.247332 2.691737 2.173711 2.865112 4.908580 1.095023 3.660820 4.211080 2.072512 5.844477 3.029130 3.419622 2.132889 3.653204 2.180171 3.763721 3.688302 2.465966 4.710541 5.549425 1.763775 0.000000 4.624046 3.739008 4.961715 5.347057 5.233162 4.428141 3.255565 3.935959 6.187976 1.944706 4.165382 6.261316 0.960918 7.389658 4.554498 3.678739 2.787930 4.419434 4.469487 5.981470 5.185177 4.347174 5.821860 6.546261 2.316250 2.297061 0.000000 5.929870 5.727884 5.254504 3.241094 3.799848 4.193077 4.796736 4.488425 1.945907 6.288763 4.656079 3.425598 7.134724 0.960467 7.421464 4.878093 6.590118 6.050911 5.949174 5.539404 3.616498 5.116992 2.329365 2.273184 6.633861 6.621738 8.026231 0.000000 2.170422 2.757401 3.474688 4.864990 4.737049 5.383483 4.969984 4.259232 6.383027 4.558980 4.875599 5.543492 4.702838 7.141068 1.094003 6.338289 2.656999 2.855938 3.632411 3.820088 6.443686 5.459061 6.802125 6.725301 5.468556 3.724731 4.791152 8.045189 0.000000 2.173253 2.780074 2.787415 4.651012 4.087431 4.353449 4.088142 3.954059 6.091827 3.350882 4.772134 4.923139 3.790383 6.850327 1.092835 5.500400 2.406391 3.462987 2.420300 3.327934 5.444629 4.144831 6.266400 6.652589 4.057707 2.328815 3.757777 7.754658 1.768589 0.000000 2.171667 3.483323 2.740041 4.887810 4.259456 5.041394 5.145746 4.695205 6.395370 4.795321 5.578106 4.819297 5.398129 6.862638 1.094092 6.656500 3.602703 3.926615 2.771748 2.675219 6.081494 4.899188 6.807267 6.973646 5.498365 3.786224 5.484878 7.816685 1.768653 1.768990 0.000000 5.255078 4.245385 4.955234 3.235111 3.806639 2.923471 2.202342 2.780983 2.692180 3.429633 2.576088 4.429136 3.805950 3.888596 6.406975 1.089017 4.476822 4.792233 5.128659 5.890677 2.638746 3.770915 1.844215 2.900146 3.668285 4.315463 4.704203 4.081096 6.913788 6.244711 7.218857 0.000000 5.192024 3.946171 5.208919 4.044487 4.510493 3.513707 2.166124 2.903539 4.071819 2.627422 2.592406 5.385413 2.412170 5.389768 6.019147 1.091402 3.746934 4.490624 5.169391 6.272835 3.664997 4.083978 3.427091 4.203176 2.930118 3.663201 3.254463 5.722386 6.383110 5.658230 6.963604 1.757753 0.000000 5.545617 4.691832 5.055276 4.196900 4.164753 2.780372 2.167268 3.516635 4.015079 2.700753 3.647215 4.819849 3.226007 5.035210 6.399934 1.094402 4.600393 5.486257 4.843886 6.030593 2.588228 3.134711 3.092027 4.504423 2.423748 3.697816 3.907385 5.328733 7.018230 5.955298 7.172740 1.764455 1.765814 0.000000 1.505335 2.496879 2.442138 3.092684 3.228036 4.491389 4.520154 3.388104 4.537740 4.956031 4.078047 3.736241 5.514680 4.961115 2.464680 5.873926 3.358330 2.491099 3.357049 2.484680 5.332021 4.933044 5.276501 4.874768 5.874249 4.368116 6.019650 5.865520 2.725261 3.429022 2.708118 6.053043 6.235189 6.664509 0.000000 2.225457 3.345808 3.173406 4.175037 4.185374 5.448280 5.503358 4.420475 5.604391 5.766835 5.083081 4.599831 6.269325 5.938305 2.547263 6.894486 4.036192 3.224254 3.951532 2.957998 6.322963 5.768622 6.356612 5.922215 6.672289 5.052168 6.662682 6.841549 2.594937 3.629303 2.469172 7.121156 7.214102 7.662802 1.088276 0.000000 3.023852 2.979484 3.214659 1.552529 2.664023 3.861912 3.919777 2.631244 2.416081 5.050276 2.994948 2.991287 5.650294 2.833032 4.506587 4.823857 4.059910 2.947435 4.237741 3.528309 4.264546 4.746816 3.400976 2.539397 5.887558 4.966160 6.446450 3.606274 4.857577 5.162113 4.964913 4.559034 5.322046 5.699745 2.508724 3.481622 0.000000 3.881843 4.015321 3.749827 2.119261 2.984785 4.236485 4.588029 3.502570 2.426071 5.827926 3.858361 2.914215 6.551041 2.265863 5.354931 5.383901 5.087801 4.040166 4.783009 3.846622 4.425376 5.118932 3.488287 2.598199 6.556928 5.764387 7.364188 2.976169 5.786190 6.021793 5.668106 4.970831 6.006547 6.169636 3.246604 4.108673 1.093563 0.000000 2.491372 3.004406 3.046404 2.649347 3.217044 4.594200 4.683602 3.381783 3.833489 5.479687 3.894143 3.537580 6.051010 4.112583 3.729774 5.845428 4.046413 2.829764 4.108047 3.072090 5.222709 5.258034 4.750298 4.023503 6.383458 5.107214 6.704049 4.945037 3.966151 4.613319 4.001373 5.781624 6.269093 6.699728 1.324195 2.086204 1.492929 2.090896 0.000000 3.476700 4.021419 4.018529 3.580265 4.178228 5.605798 5.742014 4.403886 4.553277 6.565004 4.801829 4.320382 7.099504 4.625028 4.546957 6.844497 5.040943 3.679492 5.084263 3.844920 6.160872 6.273567 5.554089 4.615561 7.469697 6.179287 7.747322 5.371521 4.659913 5.514476 4.675302 6.694232 7.257241 7.714717 2.089718 2.398914 2.179738 2.396674 1.087216 0.000000 3.948368 3.427710 4.460054 2.455904 3.885606 4.810106 4.480685 3.027168 2.855712 5.634104 2.856808 4.310272 5.924676 3.513042 5.333709 5.070765 4.416116 3.005731 5.417515 4.886674 5.126710 5.785332 3.799076 2.379853 6.539888 5.716738 6.768900 4.024006 5.441607 5.976805 5.939287 4.667713 5.344882 6.070412 3.402242 4.271656 1.437051 1.999752 2.378378 2.728662 0.000000 3.669027 2.955068 4.485454 2.781326 4.160706 4.998346 4.424492 2.871982 3.457582 5.385905 2.594904 4.768529 5.488982 4.311093 4.909950 5.065944 3.853779 2.294978 5.377065 5.002507 5.462575 5.915353 4.273657 3.006972 6.374827 5.435630 6.284762 4.866179 4.859795 5.545189 5.613726 4.816558 5.171122 6.116135 3.204882 4.012586 1.953882 2.791214 2.468419 2.900416 0.962415 0.000000 C15H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.15869999999998 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0.5510047 0.4653161 0.3325080 12 -811.039601421 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Differentiating once with respect to Fermi-contact and electric field gradient. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 43365 NPrTT= 127728 LenC2= 43366 LenP2D= 127728. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 129. 129 vectors produced by pass 0 Test12= 4.37D-18 1.00D-11 XBig12= 5.24D+01 1.85D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.37D-18 1.00D-11 XBig12= 2.13D-01 1.47D-01. 129 vectors produced by pass 2 Test12= 4.37D-18 1.00D-11 XBig12= 2.90D-04 4.08D-03. 129 vectors produced by pass 3 Test12= 4.37D-18 1.00D-11 XBig12= 3.76D-07 6.38D-05. 129 vectors produced by pass 4 Test12= 4.37D-18 1.00D-11 XBig12= 5.25D-10 2.09D-06. 129 vectors produced by pass 5 Test12= 4.37D-18 1.00D-11 XBig12= 5.75D-13 4.13D-08. 123 vectors produced by pass 6 Test12= 4.37D-18 1.00D-11 XBig12= 5.03D-16 1.34D-09. 18 vectors produced by pass 7 Test12= 4.37D-18 1.00D-11 XBig12= 4.08D-19 3.88D-11. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 915 with 129 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 155.3500 Anisotropy = 7.9832 XX= 159.6856 YX= 2.7168 ZX= 0.5521 XY= -3.6143 YY= 151.6817 ZY= 0.0617 XZ= 4.1633 YZ= 5.6139 ZZ= 154.6827 Eigenvalues: 149.7024 155.6755 160.6721 2 C Isotropic = 143.1888 Anisotropy = 39.5506 XX= 140.1204 YX= -5.9154 ZX= -11.6771 XY= -11.6135 YY= 147.6474 ZY= 15.9599 XZ= -11.6347 YZ= 19.3652 ZZ= 141.7987 Eigenvalues: 125.6651 134.3456 169.5559 3 C Isotropic = 138.7037 Anisotropy = 36.3898 XX= 129.4312 YX= 7.6855 ZX= 17.5143 XY= -0.1133 YY= 156.7585 ZY= -12.2326 XZ= 17.1092 YZ= -15.2788 ZZ= 129.9212 Eigenvalues: 109.0697 144.0777 162.9635 4 C Isotropic = 127.3102 Anisotropy = 18.7387 XX= 137.8771 YX= -13.5250 ZX= 4.7923 XY= 3.5865 YY= 113.4326 ZY= -2.4383 XZ= 0.0038 YZ= -3.5065 ZZ= 130.6208 Eigenvalues: 112.1289 129.9990 139.8027 5 C Isotropic = 151.2418 Anisotropy = 17.8406 XX= 152.3051 YX= -7.2768 ZX= 6.6742 XY= -10.7343 YY= 142.6145 ZY= 6.4704 XZ= 5.3817 YZ= -3.5741 ZZ= 158.8060 Eigenvalues: 136.3604 154.2295 163.1356 6 C Isotropic = 140.5906 Anisotropy = 34.3838 XX= 150.6213 YX= -14.1039 ZX= -8.5688 XY= -16.5311 YY= 128.6008 ZY= -1.8404 XZ= -8.2535 YZ= 14.0175 ZZ= 142.5497 Eigenvalues: 120.6166 137.6420 163.5132 7 C Isotropic = 142.4131 Anisotropy = 18.8114 XX= 152.2454 YX= -3.6742 ZX= -2.3618 XY= -4.7339 YY= 128.3765 ZY= -12.8013 XZ= 2.3368 YZ= -13.0964 ZZ= 146.6172 Eigenvalues: 121.2068 151.0784 154.9540 8 C Isotropic = 141.0749 Anisotropy = 27.3857 XX= 152.2446 YX= -12.3918 ZX= 8.9233 XY= -7.3149 YY= 133.3259 ZY= -8.3653 XZ= 4.0057 YZ= -1.5332 ZZ= 137.6541 Eigenvalues: 128.5351 135.3576 159.3320 9 C Isotropic = 121.3458 Anisotropy = 57.3175 XX= 131.3138 YX= 13.5811 ZX= -29.6144 XY= 12.9419 YY= 110.5540 ZY= -7.3921 XZ= -26.3382 YZ= -7.0264 ZZ= 122.1695 Eigenvalues: 97.3752 107.1046 159.5574 10 C Isotropic = 114.1534 Anisotropy = 55.1554 XX= 114.5515 YX= 14.9591 ZX= -20.3035 XY= 13.5636 YY= 95.3769 ZY= -9.8149 XZ= -20.5206 YZ= -11.4080 ZZ= 132.5318 Eigenvalues: 87.7780 103.7586 150.9236 11 H Isotropic = 29.9288 Anisotropy = 5.1296 XX= 28.7439 YX= -1.0628 ZX= 1.1457 XY= -1.5100 YY= 28.4936 ZY= 1.6212 XZ= 0.6793 YZ= 2.2242 ZZ= 32.5490 Eigenvalues: 26.6133 29.8246 33.3486 12 H Isotropic = 29.3772 Anisotropy = 8.9404 XX= 28.3892 YX= 2.1273 ZX= -4.5538 XY= 2.5290 YY= 28.1189 ZY= -0.1709 XZ= -4.5269 YZ= -1.1729 ZZ= 31.6234 Eigenvalues: 24.4877 28.3063 35.3374 13 O Isotropic = 305.4622 Anisotropy = 100.5587 XX= 335.7436 YX= 40.3341 ZX= -7.9150 XY= 60.3993 YY= 303.0211 ZY= -16.5598 XZ= 7.8285 YZ= 3.3787 ZZ= 277.6219 Eigenvalues: 264.2902 279.5951 372.5013 14 O Isotropic = 317.7813 Anisotropy = 101.7131 XX= 286.5584 YX= 19.0085 ZX= -5.7955 XY= 41.8314 YY= 376.1185 ZY= -0.0538 XZ= -8.0916 YZ= 11.2533 ZZ= 290.6669 Eigenvalues: 273.2434 294.5104 385.5900 15 C Isotropic = 157.6574 Anisotropy = 41.2771 XX= 161.6675 YX= 14.2535 ZX= 2.7034 XY= 13.4331 YY= 175.9064 ZY= 6.1838 XZ= 1.4374 YZ= 6.2646 ZZ= 135.3983 Eigenvalues: 134.4636 153.3332 185.1755 16 C Isotropic = 161.0157 Anisotropy = 43.2099 XX= 157.2539 YX= -19.0687 ZX= 2.2616 XY= -19.7915 YY= 176.8144 ZY= 7.6461 XZ= 2.8438 YZ= 10.5731 ZZ= 148.9789 Eigenvalues: 139.6139 153.6109 189.8224 17 H Isotropic = 29.1647 Anisotropy = 6.9436 XX= 32.4711 YX= -0.3117 ZX= -3.0770 XY= -1.2038 YY= 30.2800 ZY= -0.8242 XZ= -3.7337 YZ= -1.2096 ZZ= 24.7430 Eigenvalues: 23.2450 30.4553 33.7937 18 H Isotropic = 29.8126 Anisotropy = 6.1048 XX= 27.3708 YX= -0.7074 ZX= 0.8519 XY= -0.4679 YY= 29.8993 ZY= -2.6252 XZ= 1.2149 YZ= -2.1257 ZZ= 32.1677 Eigenvalues: 27.1519 28.4034 33.8825 19 H Isotropic = 30.3272 Anisotropy = 5.0653 XX= 29.4751 YX= -0.4828 ZX= 3.0098 XY= 0.6422 YY= 31.4067 ZY= 1.3499 XZ= 3.8774 YZ= 1.2311 ZZ= 30.0998 Eigenvalues: 26.1997 31.0779 33.7041 20 H Isotropic = 29.6381 Anisotropy = 7.7767 XX= 26.4543 YX= -1.2139 ZX= -2.4353 XY= -1.6702 YY= 30.8642 ZY= 3.1908 XZ= -2.2423 YZ= 2.1826 ZZ= 31.5957 Eigenvalues: 25.5147 28.5770 34.8226 21 H Isotropic = 29.6412 Anisotropy = 7.7043 XX= 27.8749 YX= -0.8786 ZX= 0.6654 XY= -0.9835 YY= 32.7627 ZY= -3.4013 XZ= 0.3978 YZ= -3.4369 ZZ= 28.2860 Eigenvalues: 26.4373 27.7089 34.7774 22 H Isotropic = 30.7281 Anisotropy = 8.1108 XX= 30.2907 YX= 0.0624 ZX= 2.8534 XY= -1.2043 YY= 27.4640 ZY= -0.7766 XZ= 3.2516 YZ= -0.5874 ZZ= 34.4294 Eigenvalues: 27.3511 28.6979 36.1352 23 H Isotropic = 27.4563 Anisotropy = 8.5867 XX= 32.4438 YX= -0.1123 ZX= -1.7882 XY= 1.1166 YY= 28.4882 ZY= 0.0169 XZ= -3.8841 YZ= 0.0505 ZZ= 21.4369 Eigenvalues: 20.7461 28.4420 33.1807 24 H Isotropic = 27.5907 Anisotropy = 3.7755 XX= 25.4988 YX= 2.2254 ZX= -0.7774 XY= 1.7994 YY= 28.0455 ZY= 0.7304 XZ= 0.8645 YZ= 1.2720 ZZ= 29.2279 Eigenvalues: 24.3488 28.3157 30.1077 25 H Isotropic = 28.2534 Anisotropy = 6.0642 XX= 31.0196 YX= 0.8416 ZX= 0.7617 XY= -0.4137 YY= 23.6419 ZY= -1.0783 XZ= 2.3605 YZ= -2.5979 ZZ= 30.0988 Eigenvalues: 23.1071 29.3570 32.2962 26 H Isotropic = 27.7080 Anisotropy = 3.7438 XX= 29.2591 YX= -0.2850 ZX= -1.3543 XY= 0.8291 YY= 27.5103 ZY= 1.3663 XZ= -1.9505 YZ= 2.7530 ZZ= 26.3545 Eigenvalues: 24.3357 28.5844 30.2038 27 H Isotropic = 31.1985 Anisotropy = 21.8852 XX= 39.3772 YX= 10.4631 ZX= -1.5185 XY= 10.3671 YY= 28.1654 ZY= 0.5449 XZ= -2.9933 YZ= -0.5193 ZZ= 26.0527 Eigenvalues: 21.6241 26.1827 45.7886 28 H Isotropic = 31.2533 Anisotropy = 23.0265 XX= 27.6890 YX= 9.5797 ZX= -2.5069 XY= 8.7450 YY= 42.1551 ZY= 1.4177 XZ= -2.6669 YZ= 0.0944 ZZ= 23.9159 Eigenvalues: 20.9004 26.2553 46.6043 29 H Isotropic = 30.5235 Anisotropy = 10.0059 XX= 27.1572 YX= 1.6195 ZX= -0.4329 XY= 1.2338 YY= 35.2592 ZY= -4.3032 XZ= -0.3501 YZ= -3.0421 ZZ= 29.1541 Eigenvalues: 26.8405 27.5359 37.1942 30 H Isotropic = 30.9220 Anisotropy = 7.6672 XX= 34.9389 YX= 0.9881 ZX= 1.5864 XY= 2.4466 YY= 31.7465 ZY= 0.9951 XZ= 1.5323 YZ= 1.1300 ZZ= 26.0806 Eigenvalues: 25.7127 31.0198 36.0335 31 H Isotropic = 30.7731 Anisotropy = 10.6526 XX= 27.3884 YX= 0.2712 ZX= -0.6970 XY= -0.6509 YY= 35.1970 ZY= 4.9695 XZ= -0.6796 YZ= 4.3118 ZZ= 29.7340 Eigenvalues: 26.7000 27.7445 37.8749 32 H Isotropic = 30.5528 Anisotropy = 6.8331 XX= 32.1863 YX= 0.2706 ZX= -0.6711 XY= 1.5377 YY= 33.6579 ZY= 3.1449 XZ= -0.3094 YZ= 3.7259 ZZ= 25.8142 Eigenvalues: 24.4439 32.1063 35.1082 33 H Isotropic = 29.8773 Anisotropy = 8.7755 XX= 29.0008 YX= -0.3042 ZX= -4.7228 XY= -1.3732 YY= 30.0355 ZY= 2.9790 XZ= -4.7242 YZ= 2.2127 ZZ= 30.5957 Eigenvalues: 24.7755 29.1288 35.7277 34 H Isotropic = 31.0190 Anisotropy = 11.6025 XX= 32.0411 YX= -5.0972 ZX= 2.3417 XY= -5.7810 YY= 33.3418 ZY= -2.2668 XZ= 1.2725 YZ= -1.3309 ZZ= 27.6741 Eigenvalues: 26.9860 27.3170 38.7540 35 C Isotropic = 27.6789 Anisotropy = 157.0014 XX= 22.8024 YX= 53.0232 ZX= -11.4545 XY= 42.5009 YY= -69.5444 ZY= -18.7987 XZ= -8.9271 YZ= -6.5651 ZZ= 129.7788 Eigenvalues: -90.0742 40.7645 132.3465 36 H Isotropic = 25.1540 Anisotropy = 6.0186 XX= 29.0052 YX= -0.0827 ZX= 1.1109 XY= 0.3276 YY= 23.1008 ZY= -0.2815 XZ= 0.8012 YZ= 0.6508 ZZ= 23.3560 Eigenvalues: 22.9778 23.3178 29.1664 37 C Isotropic = 114.1338 Anisotropy = 44.4354 XX= 105.2216 YX= -5.6309 ZX= 9.3670 XY= -9.3639 YY= 99.5839 ZY= 13.3241 XZ= 14.3299 YZ= 12.0297 ZZ= 137.5960 Eigenvalues: 88.3705 110.2736 143.7574 38 H Isotropic = 26.8161 Anisotropy = 4.9403 XX= 29.9046 YX= 0.3840 ZX= -0.7048 XY= -0.4640 YY= 25.8856 ZY= -1.9758 XZ= -1.1563 YZ= -2.9421 ZZ= 24.6583 Eigenvalues: 22.6577 27.6811 30.1097 39 C Isotropic = 53.2104 Anisotropy = 142.5721 XX= -11.4320 YX= 59.3889 ZX= -15.5360 XY= 63.9039 YY= 27.3457 ZY= 1.7502 XZ= -25.4109 YZ= -13.2262 ZZ= 143.7174 Eigenvalues: -57.5302 68.9029 148.2584 40 H Isotropic = 25.7444 Anisotropy = 2.1802 XX= 26.7655 YX= -0.2236 ZX= 0.0866 XY= 0.3498 YY= 26.9891 ZY= 0.6085 XZ= -0.2247 YZ= 1.1324 ZZ= 23.4788 Eigenvalues: 23.2729 26.7625 27.1979 41 O Isotropic = 264.3255 Anisotropy = 38.6998 XX= 223.7142 YX= 15.9550 ZX= -18.4610 XY= 12.9211 YY= 282.2162 ZY= -8.4756 XZ= 8.6258 YZ= 17.8117 ZZ= 287.0460 Eigenvalues: 219.8345 283.0166 290.1254 42 H Isotropic = 31.3933 Anisotropy = 12.8187 XX= 29.8470 YX= 4.6928 ZX= -1.0637 XY= 5.0930 YY= 28.3287 ZY= -5.7609 XZ= -1.4395 YZ= -4.8435 ZZ= 36.0043 Eigenvalues: 23.2000 31.0409 39.9391 There are 294 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 294. 252 vectors produced by pass 0 Test12= 4.37D-18 1.00D-11 XBig12= 5.21D+01 4.56D+00. 252 vectors produced by pass 1 Test12= 4.37D-18 1.00D-11 XBig12= 4.29D-01 3.37D-01. 252 vectors produced by pass 2 Test12= 4.37D-18 1.00D-11 XBig12= 3.87D-03 1.62D-02. 252 vectors produced by pass 3 Test12= 4.37D-18 1.00D-11 XBig12= 8.07D-06 4.22D-04. 252 vectors produced by pass 4 Test12= 4.37D-18 1.00D-11 XBig12= 1.04D-08 1.36D-05. 252 vectors produced by pass 5 Test12= 4.37D-18 1.00D-11 XBig12= 1.06D-11 4.59D-07. 252 vectors produced by pass 6 Test12= 4.37D-18 1.00D-11 XBig12= 9.52D-15 1.44D-08. 181 vectors produced by pass 7 Test12= 4.37D-18 1.00D-11 XBig12= 5.87D-18 3.74D-10. 12 vectors produced by pass 8 Test12= 4.37D-18 1.00D-11 XBig12= 1.47D-19 2.15D-11. InvSVY: IOpt=1 It= 1 EMax= 3.00D-15 Solved reduced A of dimension 1957 with 252 vectors. There are a total of 952962 grid points. ElSum from density= 275.9998553085 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.162133D+02 0.000000D+00 3 0.152450D+02 -0.878842D-01 0.000000D+00 4 0.220805D+01 -0.570474D+00 -0.438792D+00 0.000000D+00 5 -0.794419D+00 0.120782D+01 0.162796D+02 0.154281D+02 0.000000D+00 6 0.282607D+00 0.823847D-01 0.155086D+00 0.118503D+01 0.163660D+02 7 -0.453480D-01 -0.542539D+00 -0.263230D-01 0.147943D+01 0.520229D+00 8 -0.713607D+00 0.154320D+02 0.146543D+01 0.165705D+02 0.777789D+00 9 -0.154891D+00 0.236653D+01 0.861466D+00 0.196170D+02 -0.679631D+00 10 -0.233029D-01 0.209501D+01 -0.792383D-01 0.666895D+00 0.326375D+00 11 0.696645D+00 -0.320508D+00 -0.261318D-01 -0.392177D+00 0.688990D+00 12 0.398534D+00 -0.446026D-01 -0.256582D+00 -0.331592D+00 0.160829D+02 13 0.192219D+00 0.751688D+00 0.306125D-02 -0.551887D-01 0.547161D-01 14 0.129426D+00 0.525480D+00 -0.289058D-01 0.577890D+01 0.226650D+01 15 0.180515D+02 0.701956D+00 0.473910D+00 -0.171704D+00 0.178424D+01 16 -0.294132D-01 0.119907D+01 0.981770D-01 0.114945D+00 0.101473D+01 17 -0.420092D+00 0.151947D+02 0.462216D-02 0.854283D+00 -0.177005D-01 18 -0.480970D+00 0.144230D+02 0.587530D+00 0.687566D-01 -0.346529D-01 19 -0.457783D+00 0.188926D-01 0.146242D+02 0.499491D+00 -0.411604D+00 20 -0.496907D+00 0.739510D+00 0.150474D+02 0.493058D-01 -0.410611D+00 21 -0.940874D-03 0.244082D-01 0.119461D+01 0.308656D-01 -0.364803D+00 22 -0.114899D-01 -0.114803D-01 0.691409D+00 0.816820D+00 -0.310190D+00 23 0.531846D-02 -0.352697D-01 -0.456021D-01 -0.230928D+00 0.193262D+00 24 0.338770D-01 -0.315411D-01 0.570336D-01 -0.395350D+00 0.651847D+00 25 0.163793D-01 0.356033D-01 0.253033D-01 0.655388D-02 -0.620033D-02 26 0.276101D-01 0.262511D-01 0.555617D-01 -0.277575D-01 -0.139367D-01 27 -0.126488D-02 -0.129211D-01 0.299726D-02 0.526688D-02 0.653125D-03 28 0.996714D-02 0.417157D-01 -0.786739D-02 0.929200D+00 0.280271D-01 29 -0.485109D+00 0.312017D+00 0.130666D+01 0.204251D-03 0.204431D+00 30 -0.453689D+00 0.308949D+00 0.323795D+00 -0.170010D-02 -0.176200D-01 31 -0.485187D+00 0.129377D+01 0.319012D+00 -0.496294D-02 0.268046D-02 32 0.366382D-02 0.141973D-03 0.268025D-02 -0.792489D-02 -0.192786D-02 33 0.458764D-02 -0.211916D-01 -0.625858D-03 -0.411830D-02 0.933177D-01 34 0.568968D-02 0.126799D+00 -0.137604D-03 -0.174308D-01 -0.160768D-01 35 0.202852D+02 -0.186131D+00 -0.706542D+00 0.349689D-02 0.251485D-01 36 0.494734D+00 0.315106D+00 0.193517D+00 -0.354961D-01 -0.263138D-01 37 0.945151D+00 0.438283D+00 -0.414271D+00 0.187441D+02 0.134919D+01 38 -0.100228D+00 0.602918D-01 0.141653D+00 -0.433782D+00 0.914434D-02 39 0.166011D+00 0.953054D+00 0.110169D+01 0.566488D+00 -0.872034D-01 40 0.115872D+01 -0.183051D+00 -0.236510D+00 0.777434D+00 -0.149739D-01 41 -0.386821D+00 0.109945D+00 0.880170D+00 0.943371D+00 0.268232D+00 42 0.125725D-01 -0.177065D-01 -0.164575D-01 -0.350437D-01 -0.275955D-01 6 7 8 9 10 6 0.000000D+00 7 0.156239D+02 0.000000D+00 8 0.110121D+01 0.166813D+02 0.000000D+00 9 0.964431D+00 0.208807D-01 0.100181D+01 0.000000D+00 10 0.195967D+01 0.198043D+02 -0.425730D+00 0.135532D-01 0.000000D+00 11 0.632496D+00 -0.244385D+00 0.157283D+02 0.414555D+00 0.599665D-01 12 -0.153412D+00 0.101625D+01 0.683109D+00 0.208531D+00 -0.329267D-01 13 0.217118D+01 0.565665D+01 -0.234886D+00 -0.524852D-02 -0.218855D+02 14 -0.176386D+00 -0.136745D+00 0.139097D+01 -0.211987D+02 -0.442538D-02 15 -0.771937D-01 -0.538791D-01 0.150776D+01 0.155686D+00 0.210821D-01 16 -0.218028D+00 0.178375D+02 0.115376D+01 0.658399D+00 -0.195523D+00 17 -0.119320D-01 0.553882D+00 -0.553009D+00 0.211838D+00 0.446307D-01 18 -0.221972D-01 0.956233D+00 -0.378698D+00 -0.387738D-01 0.125539D+00 19 0.971745D+00 -0.244641D-01 -0.108725D-01 0.277287D-01 0.111695D+00 20 0.665671D+00 -0.513814D-01 -0.350870D-01 -0.286586D-01 0.898405D-01 21 0.149992D+02 -0.471359D+00 0.528801D-01 0.126766D+00 0.752856D+00 22 0.150653D+02 -0.270228D+00 0.308973D+00 0.149316D+00 0.109593D+01 23 0.283581D-01 0.110670D-01 0.128706D+00 0.167384D+02 -0.588568D-02 24 0.877369D-01 -0.116667D-01 0.107205D+00 0.166325D+02 0.269879D-02 25 0.241833D+00 -0.331939D+00 0.767217D+00 0.837169D-03 0.165707D+02 26 0.148827D+00 -0.353731D+00 0.250683D+00 0.115143D-02 0.164608D+02 27 0.485587D-01 0.967573D+00 -0.347041D-01 -0.155573D-02 -0.304796D+00 28 0.510465D-03 -0.562914D-02 0.505319D-01 -0.270047D+00 -0.122303D-02 29 -0.919336D-02 -0.161010D-02 -0.146065D-02 -0.114868D-02 -0.189482D-02 30 0.734243D-03 0.607916D-02 -0.135805D-01 0.276893D-02 0.347869D-01 31 -0.563185D-03 -0.194153D-02 0.161573D+00 0.178228D-02 0.117958D-01 32 0.184341D+00 -0.393946D+00 0.305909D+00 0.167092D+00 0.107633D+01 33 0.113901D+01 -0.545161D+00 0.165847D+00 0.814688D-01 0.354907D+00 34 0.360831D+00 -0.441435D+00 0.115863D+01 -0.133168D-01 0.280615D+00 35 0.372108D-01 0.477986D-01 0.209769D+00 -0.499718D-01 0.375641D-01 36 -0.260435D-02 -0.481069D-02 -0.976293D-02 0.118745D-02 -0.153546D-02 37 0.207064D+01 0.149182D+01 -0.246565D+00 -0.494926D+00 0.119631D-01 38 -0.294420D-01 0.647505D-01 0.713791D+00 0.456099D+00 0.168076D-01 39 -0.742275D-01 -0.602288D-01 -0.434050D-01 0.131434D+01 -0.483121D-02 40 0.203799D-02 0.178412D-01 -0.180891D-01 0.408084D-01 0.413874D-02 41 0.189836D+00 0.671387D-03 0.484743D+00 0.115684D+01 0.572502D-01 42 -0.917039D-02 0.519383D-03 -0.270201D-02 -0.121308D-01 0.271492D-04 11 12 13 14 15 11 0.000000D+00 12 0.546583D-01 0.000000D+00 13 0.899544D-02 0.982537D-01 0.000000D+00 14 -0.310870D-01 0.822645D-01 -0.181673D-01 0.000000D+00 15 0.500282D-02 0.789869D-02 0.280689D-01 -0.113196D-01 0.000000D+00 16 0.616796D+00 0.148593D-01 0.237091D+01 0.380851D-01 0.687582D-02 17 0.257711D-01 0.558270D-02 0.319564D-01 0.142145D+00 0.847940D+00 18 0.227518D+00 -0.167361D-02 -0.399794D-01 -0.141452D-01 0.291208D-01 19 0.201835D-02 0.413614D-01 0.705104D-02 0.190956D-01 0.661239D+00 20 -0.305136D-02 0.291388D+00 -0.256886D-02 0.127142D-01 0.553670D-01 21 0.515976D-02 0.144951D+00 0.336584D+00 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0.610845D+00 36 0.433939D-02 0.199387D-02 0.118756D-01 -0.203882D-02 0.758509D+00 37 0.336913D-01 0.439685D-01 -0.197043D-01 0.266182D+01 -0.712055D-01 38 -0.136508D-01 -0.278785D-02 -0.272420D-02 -0.474911D-01 0.238909D-02 39 0.878117D-02 0.382623D-02 0.533887D-02 -0.900994D-01 0.263010D+01 40 -0.582877D-03 -0.439499D-03 -0.177292D-02 0.770785D-02 0.331359D-01 41 0.564080D-03 -0.319105D-01 0.358936D-03 0.368532D+00 0.351420D-01 42 -0.173316D-04 0.780897D-03 -0.105066D-03 0.612966D-01 -0.125381D-02 16 17 18 19 20 16 0.000000D+00 17 -0.381318D-01 0.000000D+00 18 -0.160725D-01 -0.486581D+00 0.000000D+00 19 0.581962D-02 -0.533561D-02 -0.142098D-01 0.000000D+00 20 -0.612087D-02 -0.144794D-01 0.394718D-01 -0.448968D+00 0.000000D+00 21 0.845077D+00 0.135496D-02 -0.153540D-02 0.167623D-01 0.356982D-01 22 0.142986D+00 0.163127D-03 0.665492D-02 -0.128244D-01 0.390683D-04 23 0.825134D-01 -0.228041D-02 0.109341D-02 -0.236768D-03 0.100175D-02 24 -0.228391D-01 -0.480208D-03 0.981703D-03 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-0.478885D-01 0.400146D-01 26 0.690313D+01 -0.269826D+00 0.329938D-01 -0.359716D+00 0.251287D-01 27 0.107271D+00 0.859674D-01 -0.992729D-02 -0.897150D-02 -0.909647D-02 28 -0.445804D-01 0.242299D+00 -0.223082D-01 -0.907356D-02 0.257671D-01 29 0.437852D-01 -0.214811D+00 -0.272967D+00 0.419100D+00 -0.527957D+00 30 -0.380107D-02 -0.269947D+00 -0.112782D+00 -0.263851D+00 -0.203846D+00 31 0.217129D-01 0.748361D+00 -0.448711D+00 -0.219023D+00 -0.236315D+00 32 0.115616D+03 0.251200D-01 -0.809169D-02 -0.168006D-02 0.106821D-01 33 0.115890D+03 0.575292D-01 0.299227D-02 0.480157D-01 0.129776D-01 34 0.113128D+03 0.261155D+00 0.344167D+00 0.511502D-01 0.411580D-01 35 -0.353586D-01 0.640344D+01 0.587695D+01 0.715710D+01 0.466260D+01 36 -0.493675D-02 0.872225D+00 0.105314D+00 0.603495D+00 -0.113785D+00 37 -0.314230D-01 0.739083D-01 -0.107352D+00 -0.381404D+00 -0.241237D-01 38 0.559419D-01 -0.158050D-02 -0.843384D-01 0.556091D+00 0.777128D-01 39 0.209404D-01 0.659592D-01 0.403737D-01 0.445291D+00 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0.894750D-03 0.112503D-02 -0.459662D-02 0.147248D+03 37 0.252797D-01 0.771094D-01 -0.119645D-01 0.170133D+00 0.130890D+01 38 -0.194395D-01 -0.121290D-01 0.877950D-02 0.100468D+00 0.700124D+01 39 -0.970122D-01 -0.913965D-02 -0.162234D-02 -0.157396D-01 0.783791D+02 40 -0.109984D-01 -0.493094D-03 0.316508D-03 -0.375535D-02 0.977595D+00 41 0.212657D-01 -0.111540D-01 0.296703D-02 -0.142051D-01 -0.117057D+01 42 0.139107D-02 0.142932D-02 0.355406D-03 0.718927D-03 -0.141599D+00 36 37 38 39 40 36 0.000000D+00 37 0.108163D+02 0.000000D+00 38 -0.114789D+01 0.132218D+03 0.000000D+00 39 0.130992D+01 0.444112D+02 -0.707756D+01 0.000000D+00 40 0.915945D+01 0.308328D+01 0.579174D+01 0.149222D+03 0.000000D+00 41 0.104447D+01 0.243551D+02 -0.913838D+01 0.181790D+00 -0.490154D+00 42 0.379956D+00 -0.288362D+01 0.120638D+02 0.188071D+01 -0.211811D+00 41 42 41 0.000000D+00 42 -0.524699D+02 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.573118D+00 0.000000D+00 3 0.566042D+00 -0.166443D-01 0.000000D+00 4 -0.286683D-02 -0.232671D-01 -0.174704D-01 0.000000D+00 5 -0.747067D-02 -0.938713D-02 0.563947D+00 0.529954D+00 0.000000D+00 6 -0.513611D-02 -0.350340D-02 -0.315874D-01 -0.228686D-01 0.551514D+00 7 -0.518372D-02 -0.120024D-01 -0.947299D-02 -0.240747D-01 -0.236743D-01 8 -0.557776D-02 0.544474D+00 -0.826418D-02 0.551098D+00 -0.271993D-01 9 0.311639D-02 0.181640D-01 0.344614D-01 0.535965D+00 -0.255924D-01 10 -0.403608D-02 -0.106073D-01 -0.110396D-01 0.190420D-02 -0.350093D-02 11 0.260978D-02 0.559554D-02 -0.184573D-02 0.139441D-01 -0.287406D-02 12 0.514850D-03 -0.134082D-02 0.710900D-02 0.129429D-01 -0.177578D-01 13 -0.270645D-02 -0.126858D-01 -0.642801D-02 -0.782426D-03 -0.331285D-02 14 -0.289869D-02 -0.879649D-03 0.292385D-04 0.127707D-01 0.299730D-02 15 0.523332D+00 -0.274272D-01 -0.281351D-01 0.310847D-02 0.134390D-01 16 0.115393D-02 0.267417D-02 0.197661D-02 -0.181803D-02 -0.269840D-02 17 0.910045D-02 -0.196801D-01 -0.123743D-02 0.274680D-03 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0.563405D-02 32 -0.358890D-03 0.429239D-02 -0.232056D-03 -0.315896D-02 -0.192133D-02 33 0.408752D-03 -0.130824D-02 -0.974281D-03 -0.788215D-03 -0.100764D-02 34 -0.315440D-03 0.312071D-04 -0.926314D-03 -0.238662D-02 0.272990D-02 35 0.416046D+00 -0.299449D-01 -0.640498D-01 -0.146289D-01 -0.308420D-02 36 0.564608D-02 -0.348588D-02 -0.586625D-02 -0.195698D-02 -0.136311D-02 37 -0.150908D-01 -0.136305D-01 -0.468604D-02 0.514965D+00 -0.229180D-01 38 -0.272072D-02 -0.245161D-02 -0.198058D-02 0.254154D-02 -0.178738D-02 39 0.751693D-02 -0.292492D-01 0.101756D-01 0.219250D-01 -0.861868D-02 40 0.516193D-02 0.145929D-02 0.172893D-02 0.375280D-02 -0.277868D-02 41 -0.845946D-02 -0.168461D-01 -0.223764D-01 0.107196D+00 0.100135D+00 42 -0.139443D-02 -0.308699D-02 -0.193602D-02 -0.847599D-03 0.214979D-02 6 7 8 9 10 6 0.000000D+00 7 0.588068D+00 0.000000D+00 8 -0.216230D-01 0.592692D+00 0.000000D+00 9 -0.982749D-02 -0.896683D-02 -0.243502D-01 0.000000D+00 10 -0.227169D-01 0.523373D+00 -0.150560D-01 0.308273D-02 0.000000D+00 11 -0.130344D-02 0.100080D-01 -0.204781D-01 -0.328383D-02 -0.248513D-03 12 0.111034D-01 0.429909D-04 -0.211971D-02 -0.511642D-02 -0.121298D-02 13 0.397444D-01 0.380109D-01 -0.809979D-02 -0.270033D-02 0.160860D+01 14 -0.654159D-02 -0.227919D-02 0.366865D-01 0.176762D+01 0.395021D-03 15 -0.262991D-02 -0.274522D-02 0.544517D-02 0.206633D-02 -0.182584D-02 16 -0.194040D-01 0.503270D+00 -0.229560D-01 -0.151908D-01 -0.344442D-01 17 -0.142695D-02 -0.476288D-02 0.117648D-01 0.691840D-03 -0.149437D-01 18 -0.136580D-02 0.294155D-02 0.692261D-02 0.638364D-03 -0.373702D-02 19 -0.856100D-02 -0.445092D-02 -0.422635D-02 0.876568D-03 -0.354510D-02 20 0.500250D-04 -0.252273D-02 -0.301927D-02 0.150461D-02 -0.372732D-03 21 -0.207071D-01 0.129207D-01 -0.256665D-02 -0.854120D-02 -0.156902D-02 22 -0.216183D-01 0.131118D-01 -0.195273D-02 -0.252794D-02 -0.302968D-02 23 -0.125090D-01 -0.730646D-02 -0.538245D-02 -0.136848D-01 0.544458D-02 24 -0.388999D-02 -0.324634D-02 -0.390933D-02 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-0.371079D-01 -0.288188D-01 -0.675159D-02 -0.441737D-02 -0.326820D-02 26 0.136719D-02 0.827447D-02 -0.292803D-02 -0.589796D-01 0.112802D-01 27 -0.309881D-01 0.535434D-01 0.930446D-02 0.597255D-02 -0.160966D-02 28 0.859357D-02 0.253687D-02 0.687296D-03 -0.455248D-03 -0.379291D-02 29 0.272604D-02 0.282853D-01 0.281843D-01 -0.853439D-02 -0.599002D-02 30 0.788890D-02 0.400315D-01 -0.126846D-01 0.340102D-01 -0.121297D-01 31 0.522781D-02 -0.834540D-02 -0.507663D-02 0.205300D-01 0.350374D-01 32 -0.122641D+00 0.235774D-02 0.758863D-02 0.234538D-02 0.113540D-02 33 -0.128782D+00 0.329941D-02 -0.307149D-02 0.940295D-03 -0.916850D-03 34 -0.157227D+00 -0.510816D-02 -0.272668D-04 -0.456990D-03 0.106896D-02 35 0.759941D-03 0.168139D-01 -0.124472D+00 0.274164D-01 -0.187579D+00 36 0.243730D-02 -0.910394D-02 -0.450485D-01 -0.188512D-02 -0.134097D-01 37 0.227696D-02 -0.155528D-01 -0.484870D-01 -0.666778D-02 -0.177716D-01 38 -0.390197D-02 -0.720622D-02 -0.142590D-01 -0.729506D-02 0.261648D-02 39 -0.740020D-03 -0.316171D-01 0.115286D+00 -0.433419D-01 0.244679D+00 40 -0.949344D-03 0.514152D-02 0.139090D-01 0.652894D-02 0.396939D-01 41 0.110212D-02 0.721123D-02 -0.887777D-03 0.979627D-02 0.106380D-01 42 -0.848812D-02 0.846775D-02 -0.424164D-01 -0.115387D-01 0.116482D-04 21 22 23 24 25 21 0.000000D+00 22 0.375748D+00 0.000000D+00 23 -0.729279D-01 0.339687D-02 0.000000D+00 24 0.303579D-02 -0.762558D-02 0.416438D+00 0.000000D+00 25 -0.552839D-02 0.378029D-01 -0.515478D-02 0.361045D-03 0.000000D+00 26 -0.141560D-01 0.459759D-01 0.203259D-02 0.101834D-02 0.412814D+00 27 0.339898D-02 0.127511D-01 -0.121226D-02 -0.284728D-02 0.516791D-01 28 0.934636D-05 -0.290894D-02 0.134426D-01 0.100116D+00 0.968978D-03 29 -0.236095D-02 -0.296797D-02 0.145178D-02 0.246331D-03 0.564750D-03 30 -0.440661D-02 -0.235354D-02 -0.209114D-02 0.137164D-02 0.133034D-01 31 -0.897407D-03 0.410844D-03 0.129318D-02 0.723917D-03 0.674744D-03 32 0.392295D-01 -0.122680D-01 -0.999053D-01 -0.196048D-02 -0.725019D-02 33 -0.366115D-02 -0.478710D-02 -0.134469D-01 0.183680D-02 0.127209D-01 34 0.374641D-01 0.909748D-02 -0.359677D-03 0.508540D-02 0.333053D-01 35 -0.541032D-02 0.163296D-02 -0.103796D-01 -0.185618D-01 0.792837D-02 36 -0.267573D-02 -0.259425D-02 0.195101D-02 0.986293D-02 -0.216626D-02 37 0.216844D-01 0.144632D-01 -0.174751D-01 -0.546644D-01 0.100899D-01 38 0.252226D-03 0.549966D-02 -0.166439D-01 0.461924D-01 0.233582D-02 39 -0.228358D-02 -0.109680D-01 0.158373D-01 0.525965D-01 -0.710536D-02 40 -0.390677D-02 -0.709343D-03 -0.188522D-02 0.189840D-02 0.561729D-04 41 0.198806D-02 -0.556640D-02 0.410685D-02 0.134187D-01 0.281374D-02 42 -0.291495D-02 -0.575189D-02 -0.396505D-02 0.131969D-01 -0.918401D-03 26 27 28 29 30 26 0.000000D+00 27 0.790812D-01 0.000000D+00 28 0.730848D-03 0.715183D-03 0.000000D+00 29 -0.130976D-01 0.167624D-02 0.289668D-03 0.000000D+00 30 -0.885168D-02 -0.269635D-02 0.124600D-03 0.330222D+00 0.000000D+00 31 -0.710093D-03 0.244919D-04 -0.702171D-03 0.334882D+00 0.326491D+00 32 0.179945D-01 -0.954763D-02 0.632602D-02 0.891753D-03 -0.372897D-03 33 -0.967176D-02 -0.209115D-01 0.440810D-03 -0.965526D-03 -0.113897D-02 34 -0.817949D-02 -0.386408D-02 -0.563760D-03 -0.211853D-03 0.276036D-02 35 0.375097D-01 0.870152D-02 -0.749109D-02 -0.209195D-02 0.339819D-01 36 -0.349015D-02 0.206442D-03 0.342631D-02 0.641822D-01 0.297192D-02 37 0.147680D-02 -0.375246D-03 -0.195044D-01 -0.409887D-02 -0.370194D-02 38 -0.322978D-02 0.292763D-03 0.805764D-02 0.797489D-03 -0.278992D-02 39 -0.133814D-01 -0.558318D-02 0.113662D-01 -0.429919D-01 -0.240079D-01 40 0.350511D-02 0.202294D-02 0.225473D-02 -0.117340D-01 0.749341D-02 41 0.801377D-02 0.250732D-02 0.121609D-01 0.187849D-01 0.108480D-01 42 -0.234423D-02 -0.134776D-02 -0.172362D-02 0.345978D-04 -0.734320D-03 31 32 33 34 35 31 0.000000D+00 32 -0.493487D-04 0.000000D+00 33 -0.381490D-03 0.344770D+00 0.000000D+00 34 -0.141137D-03 0.326652D+00 0.341608D+00 0.000000D+00 35 0.150683D-01 -0.534595D-02 -0.150634D-02 -0.388592D-03 0.000000D+00 36 0.620379D-01 -0.162594D-02 -0.158105D-02 -0.130207D-02 -0.772311D-01 37 -0.212822D-02 0.303903D-02 0.268127D-02 0.930757D-02 -0.674601D-02 38 -0.168407D-02 0.180132D-03 -0.855596D-03 -0.974248D-05 0.573172D-02 39 -0.401314D-01 0.131402D-02 -0.205688D-02 -0.218708D-02 0.376472D+01 40 -0.123437D-01 -0.299802D-02 -0.170985D-02 -0.117018D-02 0.111418D+00 41 0.156523D-03 0.191622D-02 0.150989D-02 0.202835D-02 0.176017D+00 42 -0.553244D-02 0.666605D-03 -0.826971D-03 -0.202579D-02 0.330107D+00 36 37 38 39 40 36 0.000000D+00 37 0.361352D-01 0.000000D+00 38 0.384240D-01 -0.165760D+00 0.000000D+00 39 0.151966D+00 0.849204D+00 0.878957D-01 0.000000D+00 40 -0.354722D-01 -0.142881D-02 0.162752D+00 -0.724130D-01 0.000000D+00 41 -0.942466D-01 -0.186599D+01 0.174519D+00 0.131030D+00 -0.115487D-01 42 0.339887D-01 -0.177167D-01 0.786288D-01 -0.202812D+00 0.127992D-01 41 42 41 0.000000D+00 42 -0.123939D+00 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.199333D+00 0.000000D+00 3 -0.238338D+00 -0.694036D-01 0.000000D+00 4 -0.763764D-01 -0.969966D-01 -0.792664D-01 0.000000D+00 5 -0.528485D-01 -0.549638D-01 -0.187238D+00 -0.428461D+00 0.000000D+00 6 -0.157555D-01 -0.198433D-01 -0.159569D+00 -0.124009D+00 -0.350380D+00 7 -0.264927D-01 -0.793652D-01 -0.425262D-01 -0.130980D+00 -0.131033D+00 8 -0.571743D-01 -0.279531D+00 -0.548193D-01 -0.448205D+00 -0.127717D+00 9 0.712526D-02 0.529115D-02 0.211850D-01 -0.547044D+00 -0.619704D-01 10 -0.302799D-01 -0.100209D+00 -0.433799D-01 0.725051D-02 -0.614204D-02 11 0.124160D-01 -0.310187D-01 0.250896D-01 -0.361154D-01 0.195626D-01 12 0.955038D-02 0.243298D-01 -0.247790D-01 -0.355848D-01 0.561438D-01 13 -0.120957D-01 -0.188938D-02 -0.335033D-03 0.110987D-01 0.229834D-02 14 0.105801D-01 0.148948D-01 0.705116D-02 -0.430328D-01 -0.918093D-01 15 -0.322797D+00 -0.111615D+00 -0.118652D+00 0.682471D-02 -0.531780D-02 16 0.145279D-01 0.859830D-02 0.141552D-01 -0.147066D-01 -0.370614D-02 17 -0.266305D-01 0.631736D-01 -0.977935D-02 0.701156D-02 0.395648D-02 18 -0.288208D-01 0.970508D-01 0.187819D-01 -0.261999D-01 0.140877D-01 19 -0.262873D-01 -0.165854D-01 0.874236D-01 0.446061D-02 -0.175448D-01 20 -0.237536D-01 0.234308D-01 0.930278D-01 -0.668522D-02 -0.285498D-01 21 0.220727D-01 0.246475D-01 0.166990D-01 -0.342930D-01 -0.265734D-01 22 -0.342968D-02 0.427895D-02 -0.433738D-01 0.167379D-01 -0.166138D-01 23 0.159977D-01 0.117932D-01 0.145034D-01 -0.475833D-01 -0.290946D-01 24 0.162399D-01 0.427721D-02 0.251958D-01 -0.472965D-01 0.204526D-01 25 0.973422D-02 0.147451D-01 -0.268364D-02 0.188344D-01 0.728692D-02 26 -0.618797D-01 -0.660839D-01 -0.729308D-01 -0.639084D-02 -0.310450D-01 27 0.727335D-02 0.101845D-01 0.122031D-01 0.286759D-01 0.257835D-01 28 0.292382D-01 0.308058D-01 0.320860D-01 0.458380D-01 0.344694D-01 29 -0.111583D-01 -0.258651D-01 0.259020D-01 0.132918D-01 0.208553D-01 30 -0.115648D-01 -0.302720D-01 -0.250862D-01 0.877363D-02 0.116639D-02 31 -0.724740D-02 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-0.832730D-01 38 0.187333D-01 0.112562D-01 0.228691D-01 0.231211D-01 0.159004D-01 39 0.186470D-01 0.130483D-01 0.154461D-01 0.207014D-01 -0.475247D+01 40 0.161073D-01 0.194025D-01 0.206556D-01 0.237549D-01 -0.180860D+00 41 0.217689D-01 -0.889920D-02 0.185488D-02 0.168741D-01 0.106636D+00 42 0.129117D-01 -0.118613D-02 -0.389835D-02 0.184797D-01 -0.222891D-01 36 37 38 39 40 36 0.000000D+00 37 0.176787D-01 0.000000D+00 38 0.294089D-01 -0.304579D-01 0.000000D+00 39 -0.183978D+00 -0.692862D+00 -0.425540D-01 0.000000D+00 40 -0.924876D-02 -0.350437D-01 -0.172336D-01 0.266238D-01 0.000000D+00 41 0.348273D-01 0.117229D+01 0.152737D+00 -0.521438D+00 -0.149474D-01 42 0.572970D-02 0.404314D-01 0.995369D-01 -0.301936D-01 0.378150D-02 41 42 41 0.000000D+00 42 0.249572D+01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.393388D+00 0.000000D+00 3 -0.470366D+00 -0.136970D+00 0.000000D+00 4 -0.150731D+00 -0.191425D+00 -0.156434D+00 0.000000D+00 5 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0.190760D+00 0.174307D+00 0.149756D+00 0.168273D+00 41 0.422763D-01 -0.299701D-02 0.139126D+00 0.127145D+00 -0.134609D-01 42 0.154191D+00 -0.363425D-03 -0.418492D+00 0.968170D-01 0.398743D-01 11 12 13 14 15 11 0.000000D+00 12 0.132931D+01 0.000000D+00 13 0.533211D-01 -0.117895D+00 0.000000D+00 14 -0.274858D-01 0.185638D+00 0.979019D-02 0.000000D+00 15 0.182618D+00 0.183756D+00 0.675465D-02 -0.203372D-01 0.000000D+00 16 -0.331683D+00 0.165035D+00 0.113582D+00 0.241344D-01 0.362796D-01 17 -0.281753D+00 0.114622D+01 0.437769D+00 -0.109210D+00 -0.333207D+00 18 -0.129047D+01 0.109935D+01 0.583498D-03 -0.861361D-01 -0.537756D-01 19 0.101650D+01 0.488866D+00 0.592136D-01 -0.901512D-01 -0.292601D+00 20 0.125618D+01 -0.118457D+01 -0.871459D-01 -0.176905D-01 -0.950482D-01 21 0.623565D+00 -0.830518D+00 -0.762020D-01 0.126671D+00 0.194818D+00 22 0.132343D+01 0.117215D+00 0.188540D-01 -0.735203D-01 0.450168D-02 23 -0.948371D+00 -0.258576D+00 -0.379583D-01 -0.467329D+00 0.168330D+00 24 -0.184188D+01 0.986293D+00 -0.485019D-01 -0.534107D+00 0.175903D+00 25 0.103272D+01 0.678446D+00 -0.496713D+00 -0.666480D-01 0.656883D-01 26 0.659076D+00 0.483570D+00 -0.532710D+00 -0.778286D-01 -0.394088D+00 27 0.110520D+01 0.100037D+01 -0.110382D+02 -0.101471D+00 -0.333832D-01 28 0.727307D+00 0.112637D+01 -0.886094D-01 -0.109859D+02 0.205599D+00 29 0.467723D+00 0.937706D+00 0.138827D-01 -0.830167D-01 0.118328D+01 30 0.577079D+00 0.680897D+00 0.979617D-01 -0.768934D-01 0.115086D+01 31 0.969162D+00 0.427841D+00 -0.557834D-01 -0.650864D-01 0.118700D+01 32 -0.162013D+01 0.412525D+00 -0.100124D+00 0.107451D+00 0.159415D+00 33 -0.166099D+01 0.102193D+01 0.206725D+00 -0.558862D-01 0.111375D+00 34 0.795161D+00 0.589423D+00 -0.423442D-01 -0.267415D-01 0.137651D+00 35 0.376778D-01 -0.341973D-01 -0.953454D-02 -0.112182D-01 -0.163302D+00 36 0.869498D+00 0.574685D+00 -0.648487D-01 -0.829151D-01 -0.196292D+00 37 -0.189655D+00 -0.188515D+00 -0.118118D-01 0.150658D+00 0.203569D-01 38 0.772230D+00 -0.134081D+01 -0.962735D-01 0.343414D+00 0.194245D+00 39 0.127638D-01 -0.101689D+00 -0.128767D-01 -0.126542D-01 0.123014D+00 40 0.765809D+00 0.297809D+00 -0.796848D-01 -0.375174D-01 0.207033D+00 41 0.189747D+00 -0.400932D-01 0.474320D-02 -0.260546D-01 -0.181228D-01 42 -0.235925D+01 0.103750D+01 0.161337D-01 -0.156785D+00 0.135076D-01 16 17 18 19 20 16 0.000000D+00 17 0.236708D-01 0.000000D+00 18 0.133583D+00 0.653631D+00 0.000000D+00 19 0.984071D-01 -0.569278D+00 0.107783D+01 0.000000D+00 20 0.218844D+00 0.106265D+01 0.109379D+01 0.982488D+00 0.000000D+00 21 -0.313070D+00 0.950900D+00 0.110759D+01 0.581575D+00 0.854480D+00 22 0.505360D-01 0.174517D+00 0.104133D+01 -0.286367D+01 0.126802D+00 23 -0.598860D+00 0.622160D+00 0.655337D+00 0.559747D+00 0.782663D+00 24 -0.105271D+00 0.622262D+00 0.142954D-02 0.100673D+01 0.907775D+00 25 -0.143970D+00 0.547865D+00 0.109626D+01 -0.760827D+00 0.629727D+00 26 0.227494D+00 -0.324045D+01 0.367965D+00 -0.368852D+01 0.603302D-01 27 0.313036D+00 -0.496047D+00 0.692511D+00 0.285446D-01 0.751814D+00 28 0.656786D-01 0.995181D+00 0.906855D+00 0.102487D+01 0.874477D+00 29 0.141093D+00 -0.112688D+01 -0.971400D+00 0.864718D+00 0.933927D+00 30 0.848709D-01 -0.207077D+01 0.529730D+00 -0.196822D+01 0.416632D+00 31 0.168832D+00 0.805710D+00 0.925746D+00 -0.708088D+00 -0.122517D+01 32 0.111496D+01 0.545380D+00 0.439406D+00 0.667055D+00 0.817054D+00 33 0.106367D+01 -0.375517D+00 0.118002D+00 0.596814D+00 0.920992D+00 34 0.120337D+01 0.641419D+00 0.907360D+00 0.259457D+00 0.757981D+00 35 0.343773D-01 0.104985D+00 -0.415144D+00 0.168577D+00 -0.317781D+00 36 0.187592D+00 0.788374D+00 0.496396D-01 0.841075D+00 -0.439878D+00 37 0.206422D-01 0.110075D+00 -0.379996D+00 0.152876D+00 -0.980480D-01 38 0.151026D+00 0.116512D+01 0.771056D+00 0.854746D+00 -0.251020D+00 39 0.302251D-01 0.148110D+00 -0.332211D+00 0.186454D+00 -0.148110D+00 40 0.177351D+00 0.101362D+01 0.185810D+00 0.106395D+01 0.192672D+00 41 -0.423210D-02 -0.613115D-01 0.168680D+00 -0.113796D+00 -0.574492D-01 42 0.276063D-01 -0.293955D+00 -0.387903D+01 0.747483D+00 0.685667D+00 21 22 23 24 25 21 0.000000D+00 22 0.110133D+01 0.000000D+00 23 -0.376430D+01 0.357552D+00 0.000000D+00 24 0.387045D+00 0.114491D+01 0.791924D+00 0.000000D+00 25 -0.706647D-01 -0.197080D+01 0.135159D+00 0.711661D+00 0.000000D+00 26 0.815062D+00 -0.180961D+01 0.497771D+00 0.737144D+00 0.865645D+00 27 0.113948D+01 0.615571D+00 0.832806D+00 0.800901D+00 0.453622D+00 28 0.456791D-01 0.961889D+00 0.385680D+00 0.687651D-01 0.646855D+00 29 0.886570D+00 0.573688D+00 0.692105D+00 0.584346D+00 0.599616D+00 30 0.580745D+00 -0.525153D+00 0.523846D+00 0.662394D+00 -0.227529D+00 31 0.729914D+00 0.131253D+00 0.690015D+00 0.729010D+00 0.472973D+00 32 -0.139374D+01 0.839742D+00 -0.442881D+01 -0.140325D+01 0.936715D+00 33 0.860704D+00 0.100002D+01 -0.716572D-01 -0.550969D-01 -0.305963D-01 34 -0.135146D+01 -0.398711D+00 -0.833241D+00 0.449272D+00 -0.173342D+01 35 0.168378D+00 0.129832D+00 0.158356D+00 0.123074D+00 0.166897D+00 36 0.904810D+00 0.701404D+00 0.922044D+00 0.829998D+00 0.731595D+00 37 0.957374D-01 0.185244D+00 0.144369D+00 -0.339255D+00 0.172535D+00 38 0.354547D+00 0.799250D+00 0.936563D+00 -0.100593D+01 0.800506D+00 39 0.148621D+00 0.145047D+00 0.193140D+00 0.102298D+00 0.163276D+00 40 0.805970D+00 0.831294D+00 0.997296D+00 0.625623D+00 0.780851D+00 41 -0.599959D-01 -0.111034D+00 -0.603585D-01 0.301701D+00 -0.918098D-01 42 0.794009D+00 0.853770D+00 0.853761D+00 0.296173D+00 0.600642D+00 26 27 28 29 30 26 0.000000D+00 27 0.147472D+00 0.000000D+00 28 0.831506D+00 0.810157D+00 0.000000D+00 29 -0.328376D+00 -0.411145D-01 0.767025D+00 0.000000D+00 30 -0.332674D+01 -0.878180D+00 0.755596D+00 0.182924D+01 0.000000D+00 31 -0.311740D+00 0.369506D+00 0.721563D+00 0.192355D+01 0.183908D+01 32 0.125013D+01 0.150456D+01 -0.237615D+00 0.609640D+00 0.554131D+00 33 0.105695D+01 0.125887D+01 0.577911D+00 0.384986D+00 0.275768D+00 34 0.860437D+00 0.984329D+00 0.352160D+00 0.621365D+00 0.336760D+00 35 0.152891D-01 0.140614D+00 0.220169D+00 -0.259635D+00 0.191172D+00 36 0.342773D+00 0.551802D+00 0.903577D+00 -0.971631D+00 0.102911D+01 37 0.617466D-01 0.179682D+00 0.176536D+00 0.778666D-01 0.136245D+00 38 0.674776D+00 0.884932D+00 0.634530D+00 0.765534D+00 0.834316D+00 39 0.481742D-01 0.156756D+00 0.222885D+00 0.121660D+00 0.236319D+00 40 0.622001D+00 0.703121D+00 0.776913D+00 0.489730D+00 0.977127D+00 41 -0.628853D-01 -0.835324D-01 -0.928357D-01 -0.481165D-01 -0.874721D-01 42 0.211009D+00 0.377874D+00 0.134912D+01 -0.334983D+00 0.305536D+00 31 32 33 34 35 31 0.000000D+00 32 0.696765D+00 0.000000D+00 33 0.640225D+00 0.160415D+01 0.000000D+00 34 0.602819D+00 0.169975D+01 0.170059D+01 0.000000D+00 35 -0.270249D+00 0.122248D+00 0.127339D+00 0.167013D+00 0.000000D+00 36 -0.133672D+01 0.711119D+00 0.653821D+00 0.742240D+00 -0.967086D-01 37 0.103970D+00 0.127484D-01 0.100297D+00 0.162197D+00 -0.164341D+00 38 0.584479D+00 0.351193D+00 0.713514D+00 0.721379D+00 0.124769D+00 39 0.146321D+00 0.102389D+00 0.121204D+00 0.162442D+00 -0.937912D+01 40 0.502546D+00 0.605358D+00 0.644452D+00 0.741151D+00 -0.141919D+01 41 -0.921104D-01 0.376549D-01 -0.784848D-02 -0.713987D-01 -0.113480D+00 42 0.402844D+00 -0.370072D-01 -0.121628D+00 0.576566D+00 -0.174900D+00 36 37 38 39 40 36 0.000000D+00 37 0.138723D+00 0.000000D+00 38 0.917556D+00 -0.239000D+00 0.000000D+00 39 -0.144366D+01 -0.136738D+01 -0.333917D+00 0.000000D+00 40 -0.288561D+00 -0.274984D+00 -0.537689D+00 0.208914D+00 0.000000D+00 41 -0.147364D+00 -0.124752D+01 -0.646270D+00 0.554904D+00 0.632467D-01 42 0.178766D+00 0.317261D+00 0.310555D+01 -0.236926D+00 0.117983D+00 41 42 41 0.000000D+00 42 -0.105601D+02 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.186815D+00 0.000000D+00 3 0.182091D+00 0.500308D-01 0.000000D+00 4 0.744994D-01 0.752601D-01 0.641469D-01 0.000000D+00 5 0.609679D-01 0.433674D-01 0.175321D+00 0.212960D+00 0.000000D+00 6 0.160105D-01 0.133122D-01 0.520123D-01 0.787743D-01 0.173794D+00 7 0.334063D-01 0.617018D-01 0.421651D-01 0.842627D-01 0.715998D-01 8 0.643873D-01 0.185474D+00 0.519149D-01 0.217477D+00 0.875590D-01 9 -0.100070D-01 -0.683585D-02 -0.116290D-01 0.200083D+00 0.589845D-01 10 0.344194D-01 0.569631D-01 0.372008D-01 0.261831D-02 0.181685D-01 11 -0.177522D-01 0.368282D-01 -0.328560D-01 0.515225D-01 -0.291455D-01 12 -0.134294D-01 -0.315024D-01 0.255003D-01 0.468925D-01 0.186561D+00 13 0.581294D-02 0.380164D-01 -0.675514D-02 -0.989760D-02 -0.170164D-01 14 -0.124763D-01 -0.220033D-01 -0.521739D-02 0.524653D-01 0.460405D-01 15 0.150126D+00 0.378612D-01 0.346946D-01 -0.107863D-01 -0.105128D-01 16 -0.162419D-01 -0.654140D-02 -0.188698D-01 0.205981D-01 -0.684163D-02 17 0.427902D-01 0.176420D+00 0.556569D-02 -0.154469D-01 -0.869021D-02 18 0.439403D-01 0.170783D+00 -0.274489D-01 0.298129D-01 -0.189696D-01 19 0.403477D-01 0.167926D-01 0.165554D+00 -0.109985D-01 0.367018D-01 20 0.368472D-01 -0.316341D-01 0.156198D+00 0.469662D-02 0.312421D-01 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-0.130696D-01 -0.275466D-01 -0.277778D-01 -0.278510D-01 39 -0.197447D-01 -0.179471D-01 -0.207078D-01 -0.270427D-01 0.133777D+00 40 -0.198586D-01 -0.234328D-01 -0.250972D-01 -0.288758D-01 -0.323987D-01 41 -0.260195D-01 0.645072D-02 -0.490557D-02 -0.228427D-01 -0.125774D-01 42 -0.158163D-01 0.143173D-02 0.481630D-02 -0.224301D-01 0.273023D-01 36 37 38 39 40 36 0.000000D+00 37 -0.352906D-01 0.000000D+00 38 -0.377505D-01 0.200470D+00 0.000000D+00 39 -0.304736D-01 0.175508D+00 0.311681D-01 0.000000D+00 40 0.308930D-02 0.107427D-01 0.240733D-01 0.140844D+00 0.000000D+00 41 -0.312445D-01 0.151791D+00 0.180961D-01 0.269807D-01 0.475906D-02 42 -0.837306D-02 -0.149352D-01 -0.116729D+00 0.463381D-01 -0.463008D-02 41 42 41 0.000000D+00 42 0.120203D+00 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.368683D+00 0.000000D+00 3 0.359361D+00 0.987370D-01 0.000000D+00 4 0.147026D+00 0.148528D+00 0.126595D+00 0.000000D+00 5 0.120322D+00 0.855867D-01 0.346000D+00 0.420282D+00 0.000000D+00 6 0.315971D-01 0.262720D-01 0.102648D+00 0.155463D+00 0.342988D+00 7 0.659281D-01 0.121770D+00 0.832138D-01 0.166294D+00 0.141304D+00 8 0.127070D+00 0.366038D+00 0.102455D+00 0.429197D+00 0.172800D+00 9 -0.197491D-01 -0.134907D-01 -0.229502D-01 0.394869D+00 0.116407D+00 10 0.679276D-01 0.112418D+00 0.734167D-01 0.516730D-02 0.358560D-01 11 -0.139300D+00 0.288987D+00 -0.257818D+00 0.404292D+00 -0.228702D+00 12 -0.105379D+00 -0.247196D+00 0.200098D+00 0.367961D+00 0.146392D+01 13 -0.618602D-02 -0.404563D-01 0.718869D-02 0.105328D-01 0.181085D-01 14 0.132770D-01 0.234155D-01 0.555224D-02 -0.558326D-01 -0.489955D-01 15 0.296277D+00 0.747200D-01 0.684707D-01 -0.212870D-01 -0.207472D-01 16 -0.320537D-01 -0.129096D-01 -0.372400D-01 0.406509D-01 -0.135021D-01 17 0.335771D+00 0.138435D+01 0.436734D-01 -0.121211D+00 -0.681913D-01 18 0.344795D+00 0.134012D+01 -0.215389D+00 0.233939D+00 -0.148852D+00 19 0.316604D+00 0.131770D+00 0.129908D+01 -0.863039D-01 0.287995D+00 20 0.289136D+00 -0.248229D+00 0.122567D+01 0.368539D-01 0.245154D+00 21 -0.220422D+00 -0.252832D+00 -0.220024D+00 0.276893D+00 0.227248D+00 22 0.363238D-01 -0.595539D-01 0.382378D+00 -0.193637D+00 0.212091D+00 23 -0.155677D+00 -0.132690D+00 -0.149361D+00 0.356355D+00 0.291557D+00 24 -0.154380D+00 -0.602590D-01 -0.250500D+00 0.392387D+00 -0.236881D+00 25 -0.921788D-01 -0.188953D+00 0.266801D-02 -0.176379D+00 -0.766431D-01 26 0.622071D+00 0.624287D+00 0.628731D+00 0.497547D-01 0.282289D+00 27 -0.674024D-01 -0.106939D+00 -0.125704D+00 -0.270664D+00 -0.248531D+00 28 -0.275143D+00 -0.294116D+00 -0.307306D+00 -0.474740D+00 -0.342473D+00 29 0.140392D+00 0.253990D+00 -0.291571D+00 -0.133919D+00 -0.221475D+00 30 0.170422D+00 0.251165D+00 0.220016D+00 -0.935377D-01 -0.319078D-01 31 0.131599D+00 -0.275170D+00 0.235835D+00 -0.140191D+00 -0.100639D+00 32 -0.153201D+00 -0.116694D+00 -0.175119D+00 0.311524D+00 0.839583D-03 33 -0.123695D+00 0.334582D-01 -0.196739D+00 -0.611375D-01 -0.231591D+00 34 -0.178137D+00 -0.222281D+00 -0.153866D+00 -0.117494D+00 -0.131768D+00 35 0.351756D+00 0.102555D+00 0.109147D+00 0.786231D-01 0.546799D-01 36 0.647315D-01 -0.167522D+00 -0.886867D-01 -0.192876D+00 -0.177834D+00 37 0.993809D-01 0.105926D+00 0.733596D-01 0.427487D+00 0.119333D+00 38 -0.113769D+00 -0.217096D+00 0.116953D-01 0.498641D+00 0.259849D+00 39 0.616125D-01 0.672433D-01 0.575611D-01 0.100209D+00 0.681623D-01 40 -0.286299D+00 -0.200519D+00 -0.182264D+00 -0.192504D+00 -0.140933D+00 41 0.321562D-02 -0.215492D-01 0.218158D-01 -0.521608D-01 0.190442D-01 42 0.211856D+00 0.591838D+00 -0.101144D+00 0.175828D+00 -0.164620D+00 6 7 8 9 10 6 0.000000D+00 7 0.363240D+00 0.000000D+00 8 0.126540D+00 0.406183D+00 0.000000D+00 9 0.102836D+00 0.100040D+00 0.126791D+00 0.000000D+00 10 0.110654D+00 0.365090D+00 0.105448D+00 -0.211525D-01 0.000000D+00 11 -0.194440D+00 0.386914D+00 0.157247D+01 0.412897D+00 -0.140765D-01 12 0.172358D+00 -0.197458D+00 -0.236885D+00 0.270287D+00 -0.204715D+00 13 0.212938D-01 -0.446879D-01 -0.397271D-01 0.123493D-01 -0.134433D+00 14 -0.159258D-01 0.618092D-02 0.149083D-01 -0.139897D+00 0.217864D-01 15 -0.154517D-01 0.206525D-02 -0.118769D-01 -0.485761D-01 0.371954D-01 16 0.659340D-01 0.314478D+00 0.952160D-01 0.730899D-01 0.787297D-01 17 -0.294006D-01 0.450401D+00 0.368012D+00 -0.200493D+00 0.718638D+00 18 -0.267854D+00 -0.130393D+00 0.332638D+00 -0.889530D-01 -0.127883D+00 19 0.524768D+00 0.338460D+00 0.997237D-01 -0.207141D+00 0.509112D+00 20 -0.150482D+00 -0.201176D+00 -0.202918D+00 -0.166809D+00 -0.138160D+00 21 0.126921D+01 0.281375D+00 -0.148920D-01 0.540693D+00 -0.124872D+00 22 0.124821D+01 0.245138D+00 -0.146365D+00 -0.195506D+00 0.525548D+00 23 0.661758D+00 0.651651D+00 0.418092D+00 0.139943D+01 -0.333963D-01 24 -0.164151D+00 0.511563D-01 0.316060D+00 0.134225D+01 -0.167653D+00 25 0.314417D+00 0.281945D+00 -0.224550D+00 -0.134700D+00 0.124767D+01 26 0.365936D+00 0.319668D+00 0.313695D+00 -0.145786D+00 0.136226D+01 27 -0.302484D+00 -0.513748D+00 -0.299827D+00 -0.245352D+00 -0.387346D+00 28 -0.203412D+00 -0.190837D+00 -0.289110D+00 -0.350067D+00 -0.222612D+00 29 -0.195543D+00 -0.106269D+00 -0.965407D-01 -0.191817D+00 -0.219203D-01 30 0.573714D-01 0.133203D+00 0.274416D-01 -0.170404D+00 0.388530D+00 31 -0.117493D+00 -0.137020D+00 -0.207948D+00 -0.195484D+00 -0.644119D-01 32 0.157992D+00 0.189429D+00 0.360362D+00 0.618057D+00 -0.296413D+00 33 -0.274031D+00 0.219837D+00 0.259739D+00 -0.532956D-02 0.221022D+00 34 0.250792D+00 0.192387D+00 -0.214764D+00 0.231985D-02 0.221316D+00 35 -0.326967D-01 -0.214557D-01 0.339642D-01 -0.360636D-01 -0.226903D-01 36 -0.243437D+00 -0.218736D+00 -0.228759D+00 -0.255597D+00 -0.163152D+00 37 -0.154034D-01 -0.269077D-02 0.123628D+00 0.141292D+00 -0.276829D-01 38 -0.134297D+00 -0.186330D+00 -0.188084D+00 0.491988D+00 -0.219850D+00 39 -0.340915D-01 -0.261581D-01 0.400303D-01 -0.226741D-01 -0.330545D-01 40 -0.252221D+00 -0.235916D+00 -0.217444D+00 -0.198942D+00 -0.210008D+00 41 0.251465D-01 0.897595D-02 -0.406799D-01 -0.410128D-01 0.192328D-01 42 -0.190219D+00 -0.438900D-02 0.544434D+00 -0.161822D+00 -0.534804D-01 11 12 13 14 15 11 0.000000D+00 12 -0.163426D+01 0.000000D+00 13 -0.118259D+00 0.148293D+00 0.000000D+00 14 0.939439D-01 -0.308017D+00 -0.126142D-01 0.000000D+00 15 -0.213557D+00 -0.218236D+00 -0.439845D-02 0.229400D-01 0.000000D+00 16 0.427809D+00 -0.205791D+00 -0.288245D-01 0.911170D-02 -0.400257D-01 17 0.336990D+00 -0.142153D+01 -0.382254D+00 0.136518D+00 0.404267D+00 18 0.163142D+01 -0.135711D+01 -0.323639D-02 0.106490D+00 0.214655D-01 19 -0.126687D+01 -0.631549D+00 -0.266992D-03 0.912405D-01 0.334179D+00 20 -0.155518D+01 0.151541D+01 0.125766D+00 0.655182D-02 0.743669D-01 21 -0.781232D+00 0.104202D+01 0.137305D+00 -0.153772D+00 -0.237122D+00 22 -0.163868D+01 -0.136666D+00 0.897553D-01 0.837822D-01 -0.276085D-02 23 0.116725D+01 0.281843D+00 0.388322D-01 0.396831D-01 -0.202464D+00 24 0.224758D+01 -0.126212D+01 0.496973D-01 0.707330D-01 -0.211538D+00 25 -0.129263D+01 -0.815122D+00 0.937828D-01 0.849460D-01 -0.873426D-01 26 -0.838936D+00 -0.603087D+00 0.579768D-01 0.899087D-01 0.474478D+00 27 -0.134693D+01 -0.120442D+01 -0.414225D+00 0.127174D+00 0.347123D-01 28 -0.874753D+00 -0.136928D+01 0.104323D+00 -0.418526D+00 -0.246503D+00 29 -0.557622D+00 -0.114068D+01 -0.215564D-02 0.981186D-01 0.832201D+00 30 -0.695966D+00 -0.821945D+00 -0.995250D-01 0.888185D-01 0.867555D+00 31 -0.117946D+01 -0.509008D+00 0.808873D-01 0.739816D-01 0.830235D+00 32 0.197121D+01 -0.499633D+00 0.113107D+00 -0.203309D-01 -0.192001D+00 33 0.201403D+01 -0.124968D+01 -0.288873D+00 0.104572D+00 -0.131433D+00 34 -0.102511D+01 -0.709917D+00 0.864945D-02 0.585769D-01 -0.165288D+00 35 -0.121433D+00 0.791428D-03 0.156151D-01 0.142820D-01 0.677657D-01 36 -0.110029D+01 -0.738267D+00 0.848364D-01 0.982895D-01 0.268583D+00 37 0.214562D+00 0.281220D+00 0.149013D-01 -0.479194D-01 -0.292422D-01 38 -0.970013D+00 0.161918D+01 0.114872D+00 -0.386859D+00 -0.239256D+00 39 -0.638577D-01 0.121637D+00 0.182378D-01 0.141864D-02 -0.462496D-01 40 -0.954545D+00 -0.393727D+00 0.991170D-01 0.404403D-01 -0.229626D+00 41 -0.208063D+00 0.112079D+00 -0.571288D-02 0.118239D-02 0.232971D-01 42 0.282441D+01 -0.126135D+01 -0.233245D-01 0.194386D+00 -0.190040D-01 16 17 18 19 20 16 0.000000D+00 17 -0.291072D-01 0.000000D+00 18 -0.150207D+00 -0.439687D+00 0.000000D+00 19 -0.128334D+00 0.658234D+00 -0.135880D+01 0.000000D+00 20 -0.266962D+00 -0.133407D+01 -0.136024D+01 -0.836174D+00 0.000000D+00 21 0.358756D+00 -0.117512D+01 -0.135186D+01 -0.755892D+00 -0.105718D+01 22 -0.107741D+00 -0.225024D+00 -0.128931D+01 0.347670D+01 -0.189785D+00 23 0.631753D+00 -0.749930D+00 -0.794273D+00 -0.674767D+00 -0.948061D+00 24 0.115967D+00 -0.757150D+00 -0.686703D-02 -0.123431D+01 -0.111067D+01 25 0.213132D+00 -0.769593D+00 -0.137656D+01 0.911511D+00 -0.776938D+00 26 -0.328358D+00 0.388370D+01 -0.488016D+00 0.440434D+01 -0.111422D+00 27 -0.419081D+00 0.534043D+00 -0.847213D+00 -0.417465D-01 -0.914651D+00 28 -0.889859D-01 -0.119695D+01 -0.108811D+01 -0.123510D+01 -0.105573D+01 29 -0.168034D+00 0.137902D+01 0.118243D+01 -0.111847D+01 -0.118383D+01 30 -0.102455D+00 0.251942D+01 -0.673639D+00 0.239372D+01 -0.522941D+00 31 -0.203575D+00 -0.104494D+01 -0.117033D+01 0.868300D+00 0.150468D+01 32 0.937078D+00 -0.676811D+00 -0.528074D+00 -0.807056D+00 -0.986206D+00 33 0.923166D+00 0.441797D+00 -0.150942D+00 -0.724885D+00 -0.111896D+01 34 0.893088D+00 -0.784890D+00 -0.110838D+01 -0.309801D+00 -0.917617D+00 35 -0.462247D-01 -0.168893D+00 0.508115D+00 -0.223882D+00 0.477057D+00 36 -0.227361D+00 -0.983951D+00 -0.985446D-01 -0.104670D+01 0.549064D+00 37 -0.237098D-01 -0.170538D+00 0.405196D+00 -0.191015D+00 0.142704D+00 38 -0.179804D+00 -0.144991D+01 -0.998350D+00 -0.106178D+01 0.286531D+00 39 -0.426472D-01 -0.230038D+00 0.382177D+00 -0.263101D+00 0.214080D+00 40 -0.214004D+00 -0.128150D+01 -0.283649D+00 -0.134174D+01 -0.268100D+00 41 0.644110D-02 0.887490D-01 -0.182308D+00 0.155936D+00 0.117395D+00 42 -0.250361D-01 0.334445D+00 0.465668D+01 -0.910380D+00 -0.833646D+00 21 22 23 24 25 21 0.000000D+00 22 -0.955841D+00 0.000000D+00 23 0.449663D+01 -0.476495D+00 0.000000D+00 24 -0.523157D+00 -0.143223D+01 -0.850878D+00 0.000000D+00 25 0.725438D-01 0.244397D+01 -0.161745D+00 -0.862102D+00 0.000000D+00 26 -0.103907D+01 0.222496D+01 -0.599715D+00 -0.891261D+00 -0.936682D+00 27 -0.138050D+01 -0.743587D+00 -0.994137D+00 -0.960462D+00 -0.450175D+00 28 -0.886312D-01 -0.117593D+01 -0.383078D+00 0.576509D-01 -0.774737D+00 29 -0.108010D+01 -0.702202D+00 -0.832474D+00 -0.701390D+00 -0.741083D+00 30 -0.713681D+00 0.636082D+00 -0.623323D+00 -0.794905D+00 0.265595D+00 31 -0.886448D+00 -0.153724D+00 -0.830328D+00 -0.880219D+00 -0.581034D+00 32 0.168358D+01 -0.106775D+01 0.528411D+01 0.171744D+01 -0.119943D+01 33 -0.111422D+01 -0.125367D+01 0.473513D-01 0.637640D-01 0.858012D-02 34 0.165017D+01 0.475180D+00 0.964005D+00 -0.560279D+00 0.212141D+01 35 -0.238200D+00 -0.169719D+00 -0.237495D+00 -0.191551D+00 -0.210552D+00 36 -0.111344D+01 -0.854346D+00 -0.114449D+01 -0.103356D+01 -0.889351D+00 37 -0.122310D+00 -0.221655D+00 -0.213950D+00 0.432422D+00 -0.211418D+00 38 -0.420353D+00 -0.967011D+00 -0.123171D+01 0.121198D+01 -0.961161D+00 39 -0.202702D+00 -0.201130D+00 -0.265808D+00 -0.148558D+00 -0.217937D+00 40 -0.986146D+00 -0.102346D+01 -0.123187D+01 -0.754074D+00 -0.955907D+00 41 0.100540D+00 0.150532D+00 0.933531D-01 -0.336936D+00 0.117653D+00 42 -0.955779D+00 -0.102941D+01 -0.106833D+01 -0.376003D+00 -0.726343D+00 26 27 28 29 30 26 0.000000D+00 27 -0.498353D-01 0.000000D+00 28 -0.994932D+00 -0.969736D+00 0.000000D+00 29 0.366242D+00 0.412125D-01 -0.921285D+00 0.000000D+00 30 0.395804D+01 0.103816D+01 -0.903954D+00 -0.191671D+01 0.000000D+00 31 0.340947D+00 -0.459692D+00 -0.866463D+00 -0.201798D+01 -0.193183D+01 32 -0.157292D+01 -0.185546D+01 0.280447D+00 -0.733181D+00 -0.666801D+00 33 -0.138501D+01 -0.153089D+01 -0.704028D+00 -0.459121D+00 -0.324266D+00 34 -0.113014D+01 -0.120511D+01 -0.431143D+00 -0.748241D+00 -0.400367D+00 35 -0.157928D-01 -0.169711D+00 -0.284691D+00 0.222953D+00 -0.295067D+00 36 -0.411666D+00 -0.663114D+00 -0.110587D+01 0.122320D+01 -0.129410D+01 37 -0.790433D-01 -0.218968D+00 -0.264640D+00 -0.107739D+00 -0.173883D+00 38 -0.812418D+00 -0.106330D+01 -0.785844D+00 -0.944360D+00 -0.101916D+01 39 -0.958820D-01 -0.201414D+00 -0.275640D+00 -0.129293D+00 -0.287173D+00 40 -0.772463D+00 -0.855417D+00 -0.936199D+00 -0.606756D+00 -0.121113D+01 41 0.850526D-01 0.107124D+00 0.823480D-01 0.542689D-01 0.108695D+00 42 -0.244595D+00 -0.451257D+00 -0.163374D+01 0.402773D+00 -0.368495D+00 31 32 33 34 35 31 0.000000D+00 32 -0.839829D+00 0.000000D+00 33 -0.772642D+00 -0.163745D+01 0.000000D+00 34 -0.726154D+00 -0.175236D+01 -0.175758D+01 0.000000D+00 35 0.225488D+00 -0.170836D+00 -0.166643D+00 -0.214454D+00 0.000000D+00 36 0.166940D+01 -0.868068D+00 -0.794395D+00 -0.901018D+00 0.111600D+01 37 -0.134978D+00 -0.164813D-01 -0.122781D+00 -0.198088D+00 0.557904D-01 38 -0.720716D+00 -0.407771D+00 -0.859454D+00 -0.866667D+00 -0.218544D+00 39 -0.154935D+00 -0.140829D+00 -0.162492D+00 -0.212201D+00 0.264012D+00 40 -0.619586D+00 -0.731102D+00 -0.783030D+00 -0.900923D+00 -0.254229D+00 41 0.110096D+00 -0.272948D-01 0.207568D-01 0.966538D-01 0.133846D-01 42 -0.493469D+00 0.446700D-01 0.150268D+00 -0.699819D+00 0.214239D+00 36 37 38 39 40 36 0.000000D+00 37 -0.276922D+00 0.000000D+00 38 -0.117781D+01 0.157307D+01 0.000000D+00 39 -0.239123D+00 0.346370D+00 0.244573D+00 0.000000D+00 40 0.963860D-01 0.842971D-01 0.751084D+00 0.110519D+01 0.000000D+00 41 0.132204D+00 -0.161533D+00 -0.765694D-01 -0.287124D-01 -0.201369D-01 42 -0.261239D+00 -0.117195D+00 -0.364195D+01 0.363611D+00 -0.144458D+00 41 42 41 0.000000D+00 42 -0.508611D+00 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.167739D+02 0.000000D+00 3 0.157548D+02 -0.123901D+00 0.000000D+00 4 0.220331D+01 -0.615478D+00 -0.471382D+00 0.000000D+00 5 -0.793770D+00 0.118684D+01 0.168316D+02 0.157425D+02 0.000000D+00 6 0.277726D+00 0.723502D-01 0.159417D-01 0.111692D+01 0.167409D+02 7 -0.436181D-01 -0.572205D+00 -0.361572D-01 0.140864D+01 0.437121D+00 8 -0.711972D+00 0.158824D+02 0.145426D+01 0.168909D+02 0.710432D+00 9 -0.154656D+00 0.238315D+01 0.905483D+00 0.198060D+02 -0.708209D+00 10 -0.231995D-01 0.204115D+01 -0.964570D-01 0.678668D+00 0.334901D+00 11 0.693919D+00 -0.309103D+00 -0.357439D-01 -0.362826D+00 0.676533D+00 12 0.395170D+00 -0.531160D-01 -0.248751D+00 -0.307341D+00 0.163078D+02 13 0.183230D+00 0.775129D+00 -0.104569D-01 -0.547700D-01 0.366852D-01 14 0.124631D+00 0.517492D+00 -0.270428D-01 0.580110D+01 0.222373D+01 15 0.184021D+02 0.600775D+00 0.361818D+00 -0.172558D+00 0.178185D+01 16 -0.299733D-01 0.120380D+01 0.954390D-01 0.119018D+00 0.100149D+01 17 -0.394832D+00 0.154146D+02 -0.828933D-03 0.846123D+00 -0.259757D-01 18 -0.459012D+00 0.146651D+02 0.580724D+00 0.694928D-01 -0.418216D-01 19 -0.433803D+00 0.167515D-01 0.148519D+02 0.492818D+00 -0.382125D+00 20 -0.479200D+00 0.734365D+00 0.152754D+02 0.466816D-01 -0.399918D+00 21 -0.740134D-02 0.167958D-01 0.118394D+01 0.261234D-01 -0.353698D+00 22 -0.103886D-01 -0.173486D-01 0.691455D+00 0.806186D+00 -0.286578D+00 23 0.506867D-03 -0.355111D-01 -0.466331D-01 -0.222623D+00 0.196668D+00 24 0.291099D-01 -0.337821D-01 0.519290D-01 -0.384388D+00 0.643340D+00 25 0.128676D-01 0.234370D-01 0.214517D-01 0.132717D-02 -0.845776D-02 26 0.387221D-01 0.299623D-01 0.548190D-01 -0.294391D-01 -0.117655D-01 27 -0.365859D-02 -0.110931D-01 -0.135357D-02 0.207764D-03 -0.611400D-02 28 0.343832D-02 0.359272D-01 -0.133914D-01 0.919191D+00 0.149720D-01 29 -0.468151D+00 0.312457D+00 0.129727D+01 -0.512720D-02 0.197983D+00 30 -0.431198D+00 0.306974D+00 0.322705D+00 -0.633429D-02 -0.196153D-01 31 -0.464995D+00 0.128457D+01 0.321068D+00 -0.102772D-01 0.340515D-02 32 -0.369295D-03 0.329497D-03 -0.195984D-02 -0.433213D-02 -0.420463D-02 33 0.210435D-02 -0.214979D-01 -0.675545D-02 -0.657418D-02 0.863132D-01 34 0.147190D-02 0.120912D+00 -0.487987D-02 -0.227061D-01 -0.169717D-01 35 0.201687D+02 -0.323101D+00 -0.831922D+00 -0.266322D-01 0.173196D-01 36 0.487869D+00 0.299427D+00 0.179354D+00 -0.450134D-01 -0.337285D-01 37 0.937965D+00 0.422433D+00 -0.415802D+00 0.189956D+02 0.130096D+01 38 -0.107380D+00 0.505110D-01 0.138597D+00 -0.427099D+00 0.143124D-01 39 0.949554D-02 0.920553D+00 0.111987D+01 0.621507D+00 -0.906746D-01 40 0.114041D+01 -0.187093D+00 -0.238870D+00 0.772845D+00 -0.214771D-01 41 -0.386046D+00 0.152315D+00 0.858700D+00 0.101587D+01 0.281503D+00 42 0.161595D-01 -0.117750D-01 -0.204354D-01 -0.242488D-01 -0.307171D-01 6 7 8 9 10 6 0.000000D+00 7 0.161035D+02 0.000000D+00 8 0.103509D+01 0.171323D+02 0.000000D+00 9 0.913744D+00 0.180176D-01 0.950152D+00 0.000000D+00 10 0.191716D+01 0.199775D+02 -0.462707D+00 0.150978D-01 0.000000D+00 11 0.623262D+00 -0.223360D+00 0.159572D+02 0.431309D+00 0.585174D-01 12 -0.144502D+00 0.100775D+01 0.671164D+00 0.208027D+00 -0.368935D-01 13 0.210354D+01 0.575006D+01 -0.233553D+00 -0.741532D-02 -0.190840D+02 14 -0.171644D+00 -0.142067D+00 0.135932D+01 -0.177974D+02 -0.936943D-02 15 -0.824447D-01 -0.557896D-01 0.149548D+01 0.153381D+00 0.144096D-01 16 -0.300869D+00 0.181501D+02 0.107129D+01 0.645410D+00 -0.282537D+00 17 -0.170764D-01 0.558621D+00 -0.525051D+00 0.209358D+00 0.439153D-01 18 -0.305629D-01 0.952346D+00 -0.366152D+00 -0.399481D-01 0.113797D+00 19 0.968276D+00 -0.214367D-01 -0.145363D-01 0.215468D-01 0.121166D+00 20 0.655983D+00 -0.600225D-01 -0.454750D-01 -0.309474D-01 0.854267D-01 21 0.152317D+02 -0.444262D+00 0.464356D-01 0.124679D+00 0.748243D+00 22 0.152961D+02 -0.237415D+00 0.301684D+00 0.138343D+00 0.112223D+01 23 0.285188D-01 0.197939D-01 0.130421D+00 0.168912D+02 -0.182220D-02 24 0.758815D-01 -0.136459D-01 0.109345D+00 0.167791D+02 0.953656D-03 25 0.241992D+00 -0.326235D+00 0.763135D+00 -0.256304D-02 0.167153D+02 26 0.144139D+00 -0.345276D+00 0.253770D+00 -0.226189D-02 0.166111D+02 27 0.428590D-01 0.957404D+00 -0.441392D-01 -0.643231D-02 -0.287303D+00 28 -0.647499D-02 -0.108451D-01 0.436857D-01 -0.243513D+00 -0.486723D-02 29 -0.156314D-01 -0.555216D-02 -0.926333D-03 -0.435641D-02 -0.418714D-02 30 -0.179751D-02 0.599788D-02 -0.141310D-01 -0.143361D-04 0.500574D-01 31 -0.457351D-02 -0.688706D-02 0.155314D+00 -0.173954D-02 0.110300D-01 32 0.179639D+00 -0.373894D+00 0.303385D+00 0.180150D+00 0.106386D+01 33 0.113130D+01 -0.525569D+00 0.165242D+00 0.800003D-01 0.346254D+00 34 0.361360D+00 -0.423887D+00 0.115106D+01 -0.108630D-01 0.273556D+00 35 0.228858D-01 0.402930D-01 0.195095D+00 -0.611626D-01 0.349194D-01 36 -0.942785D-02 -0.113326D-01 -0.183493D-01 -0.493337D-02 -0.599527D-02 37 0.209067D+01 0.152015D+01 -0.275056D+00 -0.507031D+00 0.755515D-02 38 -0.304787D-01 0.611235D-01 0.710159D+00 0.458657D+00 0.122854D-01 39 -0.821789D-01 -0.695606D-01 -0.553300D-01 0.131634D+01 -0.136842D-01 40 -0.361881D-02 0.122620D-01 -0.255254D-01 0.333723D-01 -0.143514D-02 41 0.122397D+00 -0.768532D-02 0.390263D+00 0.106499D+01 0.504235D-01 42 -0.150428D-01 0.491760D-02 0.443086D-02 -0.242015D-01 -0.228140D-02 11 12 13 14 15 11 0.000000D+00 12 0.453511D-01 0.000000D+00 13 0.197993D-01 0.916695D-01 0.000000D+00 14 -0.393821D-01 0.995324D-01 -0.240373D-01 0.000000D+00 15 0.186818D-02 0.495882D-02 0.246822D-01 -0.140984D-01 0.000000D+00 16 0.622342D+00 0.902698D-02 0.229125D+01 0.120113D-01 0.485340D-02 17 0.280769D-01 -0.356814D-02 0.224199D-01 0.136002D+00 0.849736D+00 18 0.243934D+00 -0.102431D-01 -0.381447D-01 -0.200889D-01 0.226609D-01 19 -0.638656D-02 0.361045D-01 -0.322249D-02 0.177671D-01 0.660091D+00 20 -0.129521D-01 0.308554D+00 -0.110316D-01 0.136994D-01 0.497869D-01 21 -0.192038D-03 0.156435D+00 0.321349D+00 -0.894002D-03 0.141988D-01 22 -0.213105D-01 0.226939D-01 0.113729D+00 -0.209070D-02 0.115779D-02 23 0.136341D-02 -0.664635D-02 0.103358D-02 0.737392D+00 -0.480845D-02 24 0.717985D-02 -0.253625D-01 -0.301122D-02 0.459562D+00 -0.494347D-02 25 -0.112298D-01 -0.398530D-02 0.586783D+00 -0.689806D-02 0.476101D-02 26 -0.899438D-02 -0.306843D-02 0.536544D+00 -0.431457D-02 0.152596D-01 27 -0.555699D-02 -0.363826D-02 0.158794D+02 -0.692240D-02 -0.105175D-02 28 -0.491898D-02 -0.871175D-02 -0.445558D-02 0.160468D+02 -0.574226D-02 29 -0.136773D-02 0.583116D-02 -0.353949D-02 0.454727D-02 0.148386D+02 30 -0.951769D-03 -0.254462D-03 -0.270462D-02 -0.410656D-02 0.149454D+02 31 0.825251D-02 -0.192101D-02 -0.885586D-02 -0.174416D-02 0.147841D+02 32 0.748045D-02 -0.326271D-02 0.442243D-01 0.137055D-01 0.172783D-03 33 0.535960D-02 0.601480D-02 0.124140D+00 0.218646D-02 -0.327046D-02 34 0.134737D-01 -0.502912D-02 -0.350173D-01 -0.721876D-02 0.487313D-02 35 -0.385521D-01 -0.253725D-01 0.133167D+00 0.165294D+00 0.557933D+00 36 -0.342534D-02 -0.345604D-02 0.707355D-02 -0.600820D-02 0.762135D+00 37 0.336827D-01 0.524039D-01 -0.234739D-01 0.254714D+01 -0.722725D-01 38 -0.198504D-01 0.724002D-02 -0.770084D-02 -0.472569D-01 -0.202406D-02 39 0.131892D-02 0.361033D-02 -0.351292D-02 -0.814782D-01 0.267961D+01 40 -0.717784D-02 -0.408588D-02 -0.638048D-02 0.697611D-02 0.302603D-01 41 -0.658498D-02 -0.449129D-01 -0.225863D-02 0.321233D+00 0.270302D-01 42 0.144127D-01 -0.604146D-02 0.115158D-02 0.505236D-01 -0.178160D-02 16 17 18 19 20 16 0.000000D+00 17 -0.390501D-01 0.000000D+00 18 -0.188503D-01 -0.467102D+00 0.000000D+00 19 0.491304D-02 -0.173179D-02 -0.231410D-01 0.000000D+00 20 -0.110566D-01 -0.230860D-01 0.313428D-01 -0.431800D+00 0.000000D+00 21 0.843916D+00 -0.583709D-02 -0.944200D-02 0.110604D-01 0.293729D-01 22 0.134642D+00 -0.147674D-02 -0.162277D-02 0.746239D-02 -0.211050D-02 23 0.818275D-01 -0.614528D-02 -0.312194D-02 -0.368893D-02 -0.409115D-02 24 -0.220583D-01 -0.469930D-02 0.879618D-03 0.271216D-02 -0.402752D-02 25 0.452393D+00 -0.609958D-02 -0.786753D-02 0.315314D-02 -0.354052D-02 26 0.867047D+00 0.122340D-01 -0.288414D-02 0.952313D-02 -0.470620D-03 27 -0.379276D-02 0.568933D-02 -0.497836D-02 -0.519259D-03 -0.556230D-02 28 -0.755637D-02 0.138029D-02 -0.650248D-02 -0.704365D-02 -0.510508D-02 29 0.249392D-02 0.210321D-02 -0.108175D-02 0.502605D-02 -0.251234D-01 30 -0.171990D-02 0.701093D-02 -0.863385D-02 0.627120D-02 -0.103297D-01 31 -0.994364D-03 0.160509D-01 -0.223838D-01 -0.122695D-02 0.250747D-02 32 0.149798D+02 -0.333184D-02 -0.285807D-02 -0.446588D-02 -0.504278D-02 33 0.150057D+02 0.407400D-02 -0.105829D-02 -0.253575D-02 -0.595848D-02 34 0.146640D+02 0.360818D-02 0.458710D-02 0.112008D-04 -0.376311D-02 35 -0.235345D-01 0.810046D+00 0.744937D+00 0.908538D+00 0.590589D+00 36 -0.538660D-02 0.213957D-01 0.364109D-03 0.126920D-01 -0.577213D-03 37 -0.163229D-01 -0.268609D-03 -0.166486D-01 -0.543158D-01 0.351857D-03 38 0.296447D-02 -0.940956D-02 -0.104453D-01 0.109539D-01 0.371283D-02 39 0.394131D-02 -0.606426D-02 0.262048D-01 0.414562D-01 0.577053D-01 40 -0.473223D-02 -0.176499D-01 -0.174673D-02 -0.221296D-01 -0.179492D-02 41 0.151044D-01 0.456357D-02 0.204005D-01 0.126967D+00 -0.137725D-01 42 0.585897D-03 -0.488938D-03 0.194639D-01 -0.731977D-02 -0.485618D-02 21 22 23 24 25 21 0.000000D+00 22 -0.399277D+00 0.000000D+00 23 0.133337D-01 -0.352423D-02 0.000000D+00 24 0.507255D-02 -0.577918D-02 -0.266920D+00 0.000000D+00 25 -0.105506D-01 0.741830D-02 -0.119523D-02 -0.479806D-02 0.000000D+00 26 -0.121282D-01 0.733544D-02 -0.299400D-02 -0.470752D-02 -0.285220D+00 27 0.485157D-02 -0.121407D-02 -0.499962D-02 -0.517904D-02 0.379116D-01 28 -0.131086D-02 -0.688303D-02 0.141292D-01 0.780848D-01 -0.416558D-02 29 -0.398234D-02 -0.334431D-02 -0.449075D-02 -0.387216D-02 -0.444253D-02 30 -0.477555D-02 0.344287D-02 -0.332079D-02 -0.428038D-02 0.951783D-03 31 -0.459683D-02 -0.507960D-03 -0.443690D-02 -0.479259D-02 -0.352988D-02 32 0.939087D-03 -0.123491D-01 0.212559D-02 0.105007D-01 -0.336566D-02 33 0.542785D-02 -0.104686D-01 -0.888687D-02 0.251241D-02 -0.100534D-01 34 0.145387D-02 -0.484379D-02 0.733262D-02 -0.287119D-02 0.735657D-02 35 -0.186195D-01 0.367641D-03 -0.681678D-02 -0.114227D-01 -0.506952D-02 36 -0.679840D-02 -0.532509D-02 -0.763732D-02 -0.629135D-02 -0.488049D-02 37 -0.594373D-01 0.105898D+00 0.628183D+00 0.376941D+00 0.555208D-01 38 -0.137103D-02 -0.740273D-02 -0.290823D-02 0.559692D-02 -0.363305D-02 39 -0.359137D-03 -0.117348D-01 0.171123D+00 -0.233507D-01 -0.975547D-02 40 -0.701968D-02 -0.581062D-02 0.135218D-01 -0.934476D-04 -0.547386D-02 41 -0.869918D-02 0.746628D-01 0.185846D+00 0.103795D+00 -0.188448D-02 42 -0.504339D-02 -0.732505D-02 -0.665290D-03 0.266013D-02 -0.415770D-02 26 27 28 29 30 26 0.000000D+00 27 0.474761D-01 0.000000D+00 28 -0.522114D-02 -0.514718D-02 0.000000D+00 29 0.231987D-04 0.204496D-03 -0.476080D-02 0.000000D+00 30 0.124820D-01 0.511583D-02 -0.477362D-02 -0.378885D+00 0.000000D+00 31 0.133944D-03 -0.291176D-02 -0.469199D-02 -0.381797D+00 -0.374617D+00 32 0.707639D-01 -0.155498D-01 0.143191D-02 -0.405161D-02 -0.346295D-02 33 -0.225496D-01 -0.108203D-01 -0.426619D-02 -0.248815D-02 -0.160317D-02 34 -0.493284D-02 -0.426704D-02 -0.279522D-02 -0.419180D-02 -0.205703D-02 35 0.219100D-02 -0.179744D-02 -0.851381D-02 0.384894D+00 0.130528D+01 36 -0.204909D-02 -0.362216D-02 -0.663775D-02 0.310752D-02 0.996688D-02 37 0.318717D-02 -0.502989D-02 -0.224364D-01 -0.220560D-02 -0.440982D-02 38 -0.404998D-02 -0.592960D-02 -0.577265D-02 -0.708361D-02 -0.793571D-02 39 -0.757260D-02 -0.660983D-02 -0.951569D-02 -0.258143D-01 0.259890D+00 40 -0.479129D-02 -0.477957D-02 -0.461559D-02 -0.320210D-02 0.384944D-02 41 -0.558040D-02 -0.661201D-02 -0.300270D-02 -0.132762D-01 -0.127199D-01 42 -0.121008D-02 -0.239654D-02 -0.843345D-02 0.233238D-02 -0.199163D-02 31 32 33 34 35 31 0.000000D+00 32 -0.404047D-02 0.000000D+00 33 -0.431620D-02 -0.397382D+00 0.000000D+00 34 -0.340949D-02 -0.382768D+00 -0.397598D+00 0.000000D+00 35 0.399194D+00 -0.426948D-02 -0.466073D-02 -0.377576D-02 0.000000D+00 36 0.527807D-02 -0.505388D-02 -0.452020D-02 -0.527814D-02 0.188852D+02 37 -0.100130D-02 0.973830D-02 -0.404829D-02 0.182937D-01 0.604805D+00 38 -0.504361D-02 -0.219638D-02 -0.442361D-02 -0.143688D-02 0.881009D+00 39 -0.185751D-01 -0.589609D-02 -0.573059D-02 -0.862577D-02 0.370042D+02 40 -0.449946D-02 -0.414215D-02 -0.448626D-02 -0.527879D-02 -0.744761D-01 41 -0.931337D-02 -0.265267D-03 -0.410875D-02 -0.309088D-02 0.102863D+01 42 -0.303738D-02 0.312780D-03 0.902837D-03 -0.399230D-02 0.290365D-01 36 37 38 39 40 36 0.000000D+00 37 0.136542D+01 0.000000D+00 38 -0.439015D-01 0.169986D+02 0.000000D+00 39 -0.281508D-01 0.224164D+02 -0.902141D+00 0.000000D+00 40 0.286276D+00 0.368447D+00 0.197689D+00 0.191750D+02 0.000000D+00 41 -0.220988D+00 -0.198087D+02 0.228931D+01 -0.788411D+00 0.108382D+00 42 0.106241D-01 -0.344247D+00 0.371987D+00 0.229974D+00 -0.722719D-02 41 42 41 0.000000D+00 42 0.150457D+02 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.331037D+02 0.000000D+00 3 0.310925D+02 -0.244522D+00 0.000000D+00 4 0.434828D+01 -0.121466D+01 -0.930283D+00 0.000000D+00 5 -0.156653D+01 0.234225D+01 0.332176D+02 0.310683D+02 0.000000D+00 6 0.548100D+00 0.142785D+00 0.314613D-01 0.220428D+01 0.330386D+02 7 -0.860814D-01 -0.112926D+01 -0.713571D-01 0.277999D+01 0.862670D+00 8 -0.140509D+01 0.313443D+02 0.287002D+01 0.333346D+02 0.140206D+01 9 -0.305218D+00 0.470320D+01 0.178699D+01 0.390877D+02 -0.139767D+01 10 -0.457847D-01 0.402827D+01 -0.190360D+00 0.133937D+01 0.660935D+00 11 0.544511D+01 -0.242550D+01 -0.280479D+00 -0.284706D+01 0.530869D+01 12 0.310086D+01 -0.416796D+00 -0.195193D+01 -0.241168D+01 0.127966D+03 13 -0.194989D+00 -0.824878D+00 0.111281D-01 0.582851D-01 -0.390397D-01 14 -0.132630D+00 -0.550705D+00 0.287784D-01 -0.617342D+01 -0.236645D+01 15 0.363170D+02 0.118564D+01 0.714057D+00 -0.340547D+00 0.351652D+01 16 -0.591530D-01 0.237572D+01 0.188351D+00 0.234886D+00 0.197646D+01 17 -0.309821D+01 0.120957D+03 -0.650456D-02 0.663944D+01 -0.203829D+00 18 -0.360182D+01 0.115076D+03 0.455689D+01 0.545303D+00 -0.328170D+00 19 -0.340401D+01 0.131448D+00 0.116541D+03 0.386709D+01 -0.299850D+01 20 -0.376024D+01 0.576249D+01 0.119865D+03 0.366306D+00 -0.313812D+01 21 -0.580776D-01 0.131795D+00 0.929024D+01 0.204988D+00 -0.277543D+01 22 -0.815180D-01 -0.136133D+00 0.542578D+01 0.632606D+01 -0.224875D+01 23 0.397734D-02 -0.278652D+00 -0.365925D+00 -0.174690D+01 0.154323D+01 24 0.228422D+00 -0.265085D+00 0.407482D+00 -0.301626D+01 0.504823D+01 25 0.100971D+00 0.183908D+00 0.168330D+00 0.104142D-01 -0.663672D-01 26 0.303849D+00 0.235111D+00 0.430159D+00 -0.231006D+00 -0.923225D-01 27 -0.287086D-01 -0.870463D-01 -0.106213D-01 0.163031D-02 -0.479759D-01 28 0.269802D-01 0.281917D+00 -0.105081D+00 0.721281D+01 0.117484D+00 29 -0.367354D+01 0.245182D+01 0.101795D+02 -0.402326D-01 0.155355D+01 30 -0.338357D+01 0.240879D+01 0.253223D+01 -0.497046D-01 -0.153919D+00 31 -0.364877D+01 0.100799D+02 0.251939D+01 -0.806441D-01 0.267198D-01 32 -0.289782D-02 0.258553D-02 -0.153787D-01 -0.339938D-01 -0.329933D-01 33 0.165127D-01 -0.168692D+00 -0.530093D-01 -0.515869D-01 0.677292D+00 34 0.115498D-01 0.948782D+00 -0.382919D-01 -0.178173D+00 -0.133175D+00 35 0.398035D+02 -0.637648D+00 -0.164182D+01 -0.525594D-01 0.341807D-01 36 0.382826D+01 0.234958D+01 0.140737D+01 -0.353216D+00 -0.264664D+00 37 0.185110D+01 0.833682D+00 -0.820596D+00 0.374884D+02 0.256748D+01 38 -0.842598D+00 0.396355D+00 0.108756D+01 -0.335140D+01 0.112308D+00 39 0.187397D-01 0.181673D+01 0.221008D+01 0.122656D+01 -0.178949D+00 40 0.894871D+01 -0.146810D+01 -0.187439D+01 0.606444D+01 -0.168529D+00 41 0.410822D+00 -0.162090D+00 -0.913812D+00 -0.108107D+01 -0.299570D+00 42 0.126802D+00 -0.923974D-01 -0.160354D+00 -0.190278D+00 -0.241034D+00 6 7 8 9 10 6 0.000000D+00 7 0.317806D+02 0.000000D+00 8 0.204278D+01 0.338110D+02 0.000000D+00 9 0.180330D+01 0.355582D-01 0.187515D+01 0.000000D+00 10 0.378357D+01 0.394260D+02 -0.913163D+00 0.297959D-01 0.000000D+00 11 0.489068D+01 -0.175269D+01 0.125215D+03 0.338444D+01 0.459181D+00 12 -0.113389D+01 0.790768D+01 0.526656D+01 0.163236D+01 -0.289500D+00 13 -0.223855D+01 -0.611911D+01 0.248542D+00 0.789124D-02 0.203088D+02 14 0.182660D+00 0.151185D+00 -0.144656D+01 0.189397D+02 0.997077D-02 15 -0.162707D+00 -0.110102D+00 0.295137D+01 0.302702D+00 0.284378D-01 16 -0.593771D+00 0.358197D+02 0.211421D+01 0.127373D+01 -0.557593D+00 17 -0.133997D+00 0.438344D+01 -0.412003D+01 0.164281D+01 0.344599D+00 18 -0.239824D+00 0.747296D+01 -0.287316D+01 -0.313469D+00 0.892956D+00 19 0.759797D+01 -0.168212D+00 -0.114065D+00 0.169076D+00 0.950779D+00 20 0.514743D+01 -0.470991D+00 -0.356838D+00 -0.242841D+00 0.670335D+00 21 0.119522D+03 -0.348608D+01 0.364376D+00 0.978346D+00 0.587139D+01 22 0.120027D+03 -0.186298D+01 0.236728D+01 0.108556D+01 0.880602D+01 23 0.223784D+00 0.155321D+00 0.102340D+01 0.132544D+03 -0.142986D-01 24 0.595435D+00 -0.107078D+00 0.858023D+00 0.131664D+03 0.748324D-02 25 0.189889D+01 -0.255994D+01 0.598825D+01 -0.201119D-01 0.131163D+03 26 0.113104D+01 -0.270934D+01 0.199131D+01 -0.177488D-01 0.130346D+03 27 0.336311D+00 0.751266D+01 -0.346356D+00 -0.504737D-01 -0.225444D+01 28 -0.508086D-01 -0.851008D-01 0.342798D+00 -0.191082D+01 -0.381927D-01 29 -0.122658D+00 -0.435673D-01 -0.726885D-02 -0.341844D-01 -0.328561D-01 30 -0.141049D-01 0.470648D-01 -0.110885D+00 -0.112494D-03 0.392795D+00 31 -0.358879D-01 -0.540421D-01 0.121873D+01 -0.136500D-01 0.865514D-01 32 0.140961D+01 -0.293391D+01 0.238063D+01 0.141362D+01 0.834804D+01 33 0.887718D+01 -0.412409D+01 0.129664D+01 0.627754D+00 0.271702D+01 34 0.283555D+01 -0.332620D+01 0.903224D+01 -0.852411D-01 0.214656D+01 35 0.451656D-01 0.795192D-01 0.385025D+00 -0.120706D+00 0.689143D-01 36 -0.739794D-01 -0.889255D-01 -0.143985D+00 -0.387117D-01 -0.470443D-01 37 0.412599D+01 0.300005D+01 -0.542831D+00 -0.100064D+01 0.149103D-01 38 -0.239163D+00 0.479630D+00 0.557255D+01 0.359904D+01 0.964023D-01 39 -0.162182D+00 -0.137280D+00 -0.109195D+00 0.259783D+01 -0.270062D-01 40 -0.283964D-01 0.962189D-01 -0.200295D+00 0.261869D+00 -0.112614D-01 41 -0.130253D+00 0.817857D-02 -0.415311D+00 -0.113335D+01 -0.536597D-01 42 -0.118039D+00 0.385880D-01 0.347685D-01 -0.189907D+00 -0.179019D-01 11 12 13 14 15 11 0.000000D+00 12 0.141495D+01 0.000000D+00 13 -0.837764D-01 -0.387879D+00 0.000000D+00 14 0.166636D+00 -0.421149D+00 -0.137935D-01 0.000000D+00 15 0.146594D-01 0.389114D-01 -0.262664D-01 0.150033D-01 0.000000D+00 16 0.488346D+01 0.708339D-01 -0.243830D+01 -0.127822D-01 0.957831D-02 17 0.875998D+00 -0.111326D+00 -0.948645D-01 -0.575463D+00 0.666780D+01 18 0.761072D+01 -0.319584D+00 0.161401D+00 0.850018D-01 0.177818D+00 19 -0.199261D+00 0.112646D+01 0.136353D-01 -0.751775D-01 0.517967D+01 20 -0.404104D+00 0.962688D+01 0.466778D-01 -0.579659D-01 0.390673D+00 21 -0.599157D-02 0.488078D+01 -0.135972D+01 0.378277D-02 0.111417D+00 22 -0.664887D+00 0.708049D+00 -0.481221D+00 0.884631D-02 0.908505D-02 23 0.425385D-01 -0.207366D+00 -0.437338D-02 -0.312011D+01 -0.377314D-01 24 0.224011D+00 -0.791308D+00 0.127413D-01 -0.194453D+01 -0.387909D-01 25 -0.350369D+00 -0.124341D+00 -0.248284D+01 0.291876D-01 0.373592D-01 26 -0.280624D+00 -0.957350D-01 -0.227026D+01 0.182561D-01 0.119741D+00 27 -0.173378D+00 -0.113513D+00 -0.671903D+02 0.292906D-01 -0.825298D-02 28 -0.153472D+00 -0.271806D+00 0.188528D-01 -0.678985D+02 -0.450590D-01 29 -0.426732D-01 0.181932D+00 0.149765D-01 -0.192408D-01 0.116437D+03 30 -0.296951D-01 -0.793920D-02 0.114440D-01 0.173760D-01 0.117275D+03 31 0.257478D+00 -0.599355D-01 0.374716D-01 0.738003D-02 0.116009D+03 32 0.233390D+00 -0.101796D+00 -0.187125D+00 -0.579918D-01 0.135581D-02 33 0.167219D+00 0.187661D+00 -0.525272D+00 -0.925150D-02 -0.256630D-01 34 0.420379D+00 -0.156908D+00 0.148168D+00 0.305446D-01 0.382390D-01 35 -0.302515D+00 -0.199096D+00 -0.141714D+00 -0.175903D+00 0.110109D+01 36 -0.106870D+00 -0.107828D+00 -0.299301D-01 0.254223D-01 0.598040D+01 37 0.264305D+00 0.411208D+00 0.249805D-01 -0.271062D+01 -0.142632D+00 38 -0.619331D+00 0.225888D+00 0.325843D-01 0.199957D+00 -0.158826D-01 39 0.103494D-01 0.283299D-01 0.373838D-02 0.867075D-01 0.528828D+01 40 -0.223948D+00 -0.127479D+00 0.269976D-01 -0.295178D-01 0.237449D+00 41 0.278629D-01 0.190039D+00 -0.129608D-02 0.184335D+00 -0.287650D-01 42 0.449675D+00 -0.188493D+00 -0.487263D-02 -0.213779D+00 -0.139801D-01 16 17 18 19 20 16 0.000000D+00 17 -0.306422D+00 0.000000D+00 18 -0.147917D+00 -0.145736D+02 0.000000D+00 19 0.385521D-01 -0.540318D-01 -0.721997D+00 0.000000D+00 20 -0.867603D-01 -0.720284D+00 0.977894D+00 -0.134721D+02 0.000000D+00 21 0.662213D+01 -0.182117D+00 -0.294590D+00 0.345084D+00 0.916433D+00 22 0.105653D+01 -0.460743D-01 -0.506303D-01 0.232826D+00 -0.658474D-01 23 0.642093D+00 -0.191732D+00 -0.974042D-01 -0.115094D+00 -0.127644D+00 24 -0.173089D+00 -0.146618D+00 0.274440D-01 0.846191D-01 -0.125659D+00 25 0.354989D+01 -0.190306D+00 -0.245467D+00 0.983780D-01 -0.110464D+00 26 0.680363D+01 0.381701D+00 -0.899849D-01 0.297121D+00 -0.146833D-01 27 -0.297614D-01 0.177507D+00 -0.155325D+00 -0.162009D-01 -0.173543D+00 28 -0.592941D-01 0.430651D-01 -0.202877D+00 -0.219762D+00 -0.159278D+00 29 0.195696D-01 0.656201D-01 -0.337505D-01 0.156812D+00 -0.783850D+00 30 -0.134959D-01 0.218741D+00 -0.269376D+00 0.195661D+00 -0.322285D+00 31 -0.780268D-02 0.500786D+00 -0.698374D+00 -0.382808D-01 0.782331D-01 32 0.117545D+03 -0.103953D+00 -0.891716D-01 -0.139335D+00 -0.157335D+00 33 0.117748D+03 0.127109D+00 -0.330186D-01 -0.791154D-01 -0.185904D+00 34 0.115067D+03 0.112575D+00 0.143117D+00 0.349464D-03 -0.117409D+00 35 -0.464460D-01 0.635635D+01 0.584545D+01 0.712921D+01 0.463429D+01 36 -0.422681D-01 0.667544D+00 0.113602D-01 0.395991D+00 -0.180090D-01 37 -0.322137D-01 -0.210775D-02 -0.130640D+00 -0.426211D+00 0.276099D-02 38 0.232619D-01 -0.293578D+00 -0.325892D+00 0.341762D+00 0.115840D+00 39 0.777826D-02 -0.475856D-01 0.205626D+00 0.325303D+00 0.452808D+00 40 -0.371334D-01 -0.550677D+00 -0.544979D-01 -0.690444D+00 -0.560015D-01 41 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