#include "C:\Program Files (x86)\CCDC\CSD_2018\DASH\TOPAS.inc" penalties_weighting_K1 5 'do_errors_include_restraints r_exp 3.28822081 r_exp_dash 9.54075771 r_wp 3.48670205 r_wp_dash 10.1166501 r_p 2.61707149 r_p_dash 10.8258782 gof 1.06036129 xdd "C:\Data_Win\KOFHOC\Exp\Rietveld\TLS\Final\KOFHOC01.xye" xye_format bkg @ 768.620852` -562.901949` 73.7772734` 160.106733` -210.49302` 114.312843` 17.3189528` -85.7731274` 116.295672` -72.6491794` -28.0712097` 70.1413082` -40.6721505` -6.2327734` 31.2719654` -20.7736817` -8.35506367` 24.2753723` -21.3839369` 1.68827478` 17.4233863` -23.8819691` 12.0903928` 3.95662005` -16.5905639` 14.4398293` -8.30085451` -2.10698502` 3.95932045` -5.93094616` start_X 2.8100 finish_X 99.9919 x_calculation_step 0.010000 Zero_Error(@ ,-0.00079`) LP_Factor( 26 ) axial_conv filament_length @ 5.65997` sample_length @ 2.91986` receiving_slit_length @ 5.51250` axial_n_beta 50 lam ymin_on_ymax 0.001 la 1 lo 1.540598 str CS_L( @, 719.07711`) CS_G( @, 115.98929`) Strain_G( @, 0.32945`) ' Strain_L(@ , 0.00015_LIMIT_MIN_0.0001) a @ 14.333415` b @ 5.562373` c @ 8.530334` al 90.00000 be @ 92.02159` ga 90.00000 space_group "P121/n1" scale @ 0.00308831373` ' Origin of the molecule. prm !centx 0.0 prm !centy 0.0 prm !centz 0.0 prm C01_x 0.01702` prm C01_y 0.08745` prm C01_z 0.06304` prm C02_x -0.03040` prm C02_y 0.06389` prm C02_z 0.21881` prm C03_x 0.12288` prm C03_y 0.10189` prm C03_z 0.07156` prm H04_x -0.02180` prm H04_y 0.19128` prm H04_z 0.00092` prm C05_x 0.00469` prm C05_y 0.25858` prm C05_z 0.32976` prm C06_x -0.13509` prm C06_y 0.06064` prm C06_z 0.18852` prm H07_x 0.00862` prm H07_y -0.06110` prm H07_z 0.25945` prm C08_x 0.15496` prm C08_y 0.28822` prm C08_z 0.19031` prm C09_x 0.17055` prm C09_y 0.13796` prm C09_z -0.08192` prm H10_x 0.13914` prm H10_y -0.04356` prm H10_z 0.12410` prm C11_x 0.10994` prm C11_y 0.27356` prm C11_z 0.34748` prm H12_x -0.02754` prm H12_y 0.39802` prm H12_z 0.29325` prm H13_x -0.00058` prm H13_y 0.17872` prm H13_z 0.42748` prm H14_x -0.16223` prm H14_y 0.21247` prm H14_z 0.20866` prm H15_x -0.12687` prm H15_y -0.01337` prm H15_z 0.28840` prm H16_x 0.21562` prm H16_y 0.29868` prm H16_z 0.23816` prm H17_x 0.12948` prm H17_y 0.44155` prm H17_z 0.16498` prm H18_x 0.23670` prm H18_y 0.13369` prm H18_z -0.07232` prm H19_x 0.13890` prm H19_y 0.28788` prm H19_z -0.08550` prm H20_x 0.12026` prm H20_y 0.36162` prm H20_z 0.44158` prm H21_x 0.14666` prm H21_y 0.17154` prm H21_z 0.41438` ' T11 etc are elements of T, L and S tensors. prm T11 0.06553` prm T12 0.02525` prm T13 -0.01755` prm T22 0.01898` prm T23 0.01124` prm T33 0.04818` prm L11 0.01251` prm L12 -0.00246` prm L13 0.00242` prm L22 0.01143` prm L23 -0.00317` prm L33 0.01314` prm !S11 0.0 prm !S12 0.0 prm !S13 0.0 prm !S22 0.0 prm !S23 0.0 ' Choice of origin to make S symmetric (Downs, p80-81). prm S21 = S12; prm S31 = S13; prm S32 = S23; ' Standard constraint to make equations determinate. prm S33 = -S11 - S22; ' The libration is sqrt(trace(L)). prm libration = Sqrt(L11 + L22 + L33) * Rad; : 11.03329` ' Conversion of fractional coordinates to Cartesian. ' xN1 = fractional x coordinate of atom N1 ' rxN1 = Cartesian coordinate x of atom N1. 'r' always indicates a Cartesian coordinate. ' drxN1 = Correction for libration to Cartesian x coordinate of atom N1. ' crxN1 = Cartesian x coordinate of atom N1 corrected for libration: ' crxN1 = rxN1 + drxN1 ' Unit-cell parameters are assumed to be constant. prm !rxC1 = (C01_x - centx)*14.33329 + (C01_y - centy)*0.0 + (C01_z - centz)*-0.30112; prm !ryC1 = (C01_y - centy)*5.56223 + (C01_z - centz)*0.0; prm !rzC1 = (C01_z - centz)*8.52494; prm !rxC5 = (-C01_x - centx)*14.33329 + (-C01_y - centy)*0.0 + (-C01_z - centz)*-0.30112; prm !ryC5 = (-C01_y - centy)*5.56223 + (-C01_z - centz)*0.0; prm !rzC5 = (-C01_z - centz)*8.52494; prm !rxC2 = (C02_x - centx)*14.33329 + (C02_y - centy)*0.0 + (C02_z - centz)*-0.30112; prm !ryC2 = (C02_y - centy)*5.56223 + (C02_z - centz)*0.0; prm !rzC2 = (C02_z - centz)*8.52494; prm !rxC12 = (-C02_x - centx)*14.33329 + (-C02_y - centy)*0.0 + (-C02_z - centz)*-0.30112; prm !ryC12 = (-C02_y - centy)*5.56223 + (-C02_z - centz)*0.0; prm !rzC12 = (-C02_z - centz)*8.52494; prm !rxC3 = (C03_x - centx)*14.33329 + (C03_y - centy)*0.0 + (C03_z - centz)*-0.30112; prm !ryC3 = (C03_y - centy)*5.56223 + (C03_z - centz)*0.0; prm !rzC3 = (C03_z - centz)*8.52494; prm !rxC13 = (-C03_x - centx)*14.33329 + (-C03_y - centy)*0.0 + (-C03_z - centz)*-0.30112; prm !ryC13 = (-C03_y - centy)*5.56223 + (-C03_z - centz)*0.0; prm !rzC13 = (-C03_z - centz)*8.52494; prm !rxH4 = (H04_x - centx)*14.33329 + (H04_y - centy)*0.0 + (H04_z - centz)*-0.30112; prm !ryH4 = (H04_y - centy)*5.56223 + (H04_z - centz)*0.0; prm !rzH4 = (H04_z - centz)*8.52494; prm !rxH14 = (-H04_x - centx)*14.33329 + (-H04_y - centy)*0.0 + (-H04_z - centz)*-0.30112; prm !ryH14 = (-H04_y - centy)*5.56223 + (-H04_z - centz)*0.0; prm !rzH14 = (-H04_z - centz)*8.52494; prm !rxC6 = (C05_x - centx)*14.33329 + (C05_y - centy)*0.0 + (C05_z - centz)*-0.30112; prm !ryC6 = (C05_y - centy)*5.56223 + (C05_z - centz)*0.0; prm !rzC6 = (C05_z - centz)*8.52494; prm !rxC26 = (-C05_x - centx)*14.33329 + (-C05_y - centy)*0.0 + (-C05_z - centz)*-0.30112; prm !ryC26 = (-C05_y - centy)*5.56223 + (-C05_z - centz)*0.0; prm !rzC26 = (-C05_z - centz)*8.52494; prm !rxC7 = (C06_x - centx)*14.33329 + (C06_y - centy)*0.0 + (C06_z - centz)*-0.30112; prm !ryC7 = (C06_y - centy)*5.56223 + (C06_z - centz)*0.0; prm !rzC7 = (C06_z - centz)*8.52494; prm !rxC25 = (-C06_x - centx)*14.33329 + (-C06_y - centy)*0.0 + (-C06_z - centz)*-0.30112; prm !ryC25 = (-C06_y - centy)*5.56223 + (-C06_z - centz)*0.0; prm !rzC25 = (-C06_z - centz)*8.52494; prm !rxH8 = (H07_x - centx)*14.33329 + (H07_y - centy)*0.0 + (H07_z - centz)*-0.30112; prm !ryH8 = (H07_y - centy)*5.56223 + (H07_z - centz)*0.0; prm !rzH8 = (H07_z - centz)*8.52494; prm !rxH27 = (-H07_x - centx)*14.33329 + (-H07_y - centy)*0.0 + (-H07_z - centz)*-0.30112; prm !ryH27 = (-H07_y - centy)*5.56223 + (-H07_z - centz)*0.0; prm !rzH27 = (-H07_z - centz)*8.52494; prm !rxC9 = (C08_x - centx)*14.33329 + (C08_y - centy)*0.0 + (C08_z - centz)*-0.30112; prm !ryC9 = (C08_y - centy)*5.56223 + (C08_z - centz)*0.0; prm !rzC9 = (C08_z - centz)*8.52494; prm !rxC28 = (-C08_x - centx)*14.33329 + (-C08_y - centy)*0.0 + (-C08_z - centz)*-0.30112; prm !ryC28 = (-C08_y - centy)*5.56223 + (-C08_z - centz)*0.0; prm !rzC28 = (-C08_z - centz)*8.52494; prm !rxC10 = (C09_x - centx)*14.33329 + (C09_y - centy)*0.0 + (C09_z - centz)*-0.30112; prm !ryC10 = (C09_y - centy)*5.56223 + (C09_z - centz)*0.0; prm !rzC10 = (C09_z - centz)*8.52494; prm !rxC20 = (-C09_x - centx)*14.33329 + (-C09_y - centy)*0.0 + (-C09_z - centz)*-0.30112; prm !ryC20 = (-C09_y - centy)*5.56223 + (-C09_z - centz)*0.0; prm !rzC20 = (-C09_z - centz)*8.52494; prm !rxH11 = (H10_x - centx)*14.33329 + (H10_y - centy)*0.0 + (H10_z - centz)*-0.30112; prm !ryH11 = (H10_y - centy)*5.56223 + (H10_z - centz)*0.0; prm !rzH11 = (H10_z - centz)*8.52494; prm !rxH29 = (-H10_x - centx)*14.33329 + (-H10_y - centy)*0.0 + (-H10_z - centz)*-0.30112; prm !ryH29 = (-H10_y - centy)*5.56223 + (-H10_z - centz)*0.0; prm !rzH29 = (-H10_z - centz)*8.52494; prm !rxC15 = (C11_x - centx)*14.33329 + (C11_y - centy)*0.0 + (C11_z - centz)*-0.30112; prm !ryC15 = (C11_y - centy)*5.56223 + (C11_z - centz)*0.0; prm !rzC15 = (C11_z - centz)*8.52494; prm !rxC36 = (-C11_x - centx)*14.33329 + (-C11_y - centy)*0.0 + (-C11_z - centz)*-0.30112; prm !ryC36 = (-C11_y - centy)*5.56223 + (-C11_z - centz)*0.0; prm !rzC36 = (-C11_z - centz)*8.52494; prm !rxH16 = (H12_x - centx)*14.33329 + (H12_y - centy)*0.0 + (H12_z - centz)*-0.30112; prm !ryH16 = (H12_y - centy)*5.56223 + (H12_z - centz)*0.0; prm !rzH16 = (H12_z - centz)*8.52494; prm !rxH37 = (-H12_x - centx)*14.33329 + (-H12_y - centy)*0.0 + (-H12_z - centz)*-0.30112; prm !ryH37 = (-H12_y - centy)*5.56223 + (-H12_z - centz)*0.0; prm !rzH37 = (-H12_z - centz)*8.52494; prm !rxH17 = (H13_x - centx)*14.33329 + (H13_y - centy)*0.0 + (H13_z - centz)*-0.30112; prm !ryH17 = (H13_y - centy)*5.56223 + (H13_z - centz)*0.0; prm !rzH17 = (H13_z - centz)*8.52494; prm !rxH38 = (-H13_x - centx)*14.33329 + (-H13_y - centy)*0.0 + (-H13_z - centz)*-0.30112; prm !ryH38 = (-H13_y - centy)*5.56223 + (-H13_z - centz)*0.0; prm !rzH38 = (-H13_z - centz)*8.52494; prm !rxH18 = (H14_x - centx)*14.33329 + (H14_y - centy)*0.0 + (H14_z - centz)*-0.30112; prm !ryH18 = (H14_y - centy)*5.56223 + (H14_z - centz)*0.0; prm !rzH18 = (H14_z - centz)*8.52494; prm !rxH34 = (-H14_x - centx)*14.33329 + (-H14_y - centy)*0.0 + (-H14_z - centz)*-0.30112; prm !ryH34 = (-H14_y - centy)*5.56223 + (-H14_z - centz)*0.0; prm !rzH34 = (-H14_z - centz)*8.52494; prm !rxH19 = (H15_x - centx)*14.33329 + (H15_y - centy)*0.0 + (H15_z - centz)*-0.30112; prm !ryH19 = (H15_y - centy)*5.56223 + (H15_z - centz)*0.0; prm !rzH19 = (H15_z - centz)*8.52494; prm !rxH35 = (-H15_x - centx)*14.33329 + (-H15_y - centy)*0.0 + (-H15_z - centz)*-0.30112; prm !ryH35 = (-H15_y - centy)*5.56223 + (-H15_z - centz)*0.0; prm !rzH35 = (-H15_z - centz)*8.52494; prm !rxH21 = (H16_x - centx)*14.33329 + (H16_y - centy)*0.0 + (H16_z - centz)*-0.30112; prm !ryH21 = (H16_y - centy)*5.56223 + (H16_z - centz)*0.0; prm !rzH21 = (H16_z - centz)*8.52494; prm !rxH39 = (-H16_x - centx)*14.33329 + (-H16_y - centy)*0.0 + (-H16_z - centz)*-0.30112; prm !ryH39 = (-H16_y - centy)*5.56223 + (-H16_z - centz)*0.0; prm !rzH39 = (-H16_z - centz)*8.52494; prm !rxH22 = (H17_x - centx)*14.33329 + (H17_y - centy)*0.0 + (H17_z - centz)*-0.30112; prm !ryH22 = (H17_y - centy)*5.56223 + (H17_z - centz)*0.0; prm !rzH22 = (H17_z - centz)*8.52494; prm !rxH40 = (-H17_x - centx)*14.33329 + (-H17_y - centy)*0.0 + (-H17_z - centz)*-0.30112; prm !ryH40 = (-H17_y - centy)*5.56223 + (-H17_z - centz)*0.0; prm !rzH40 = (-H17_z - centz)*8.52494; prm !rxH23 = (H18_x - centx)*14.33329 + (H18_y - centy)*0.0 + (H18_z - centz)*-0.30112; prm !ryH23 = (H18_y - centy)*5.56223 + (H18_z - centz)*0.0; prm !rzH23 = (H18_z - centz)*8.52494; prm !rxH32 = (-H18_x - centx)*14.33329 + (-H18_y - centy)*0.0 + (-H18_z - centz)*-0.30112; prm !ryH32 = (-H18_y - centy)*5.56223 + (-H18_z - centz)*0.0; prm !rzH32 = (-H18_z - centz)*8.52494; prm !rxH24 = (H19_x - centx)*14.33329 + (H19_y - centy)*0.0 + (H19_z - centz)*-0.30112; prm !ryH24 = (H19_y - centy)*5.56223 + (H19_z - centz)*0.0; prm !rzH24 = (H19_z - centz)*8.52494; prm !rxH33 = (-H19_x - centx)*14.33329 + (-H19_y - centy)*0.0 + (-H19_z - centz)*-0.30112; prm !ryH33 = (-H19_y - centy)*5.56223 + (-H19_z - centz)*0.0; prm !rzH33 = (-H19_z - centz)*8.52494; prm !rxH30 = (H20_x - centx)*14.33329 + (H20_y - centy)*0.0 + (H20_z - centz)*-0.30112; prm !ryH30 = (H20_y - centy)*5.56223 + (H20_z - centz)*0.0; prm !rzH30 = (H20_z - centz)*8.52494; prm !rxH41 = (-H20_x - centx)*14.33329 + (-H20_y - centy)*0.0 + (-H20_z - centz)*-0.30112; prm !ryH41 = (-H20_y - centy)*5.56223 + (-H20_z - centz)*0.0; prm !rzH41 = (-H20_z - centz)*8.52494; prm !rxH31 = (H21_x - centx)*14.33329 + (H21_y - centy)*0.0 + (H21_z - centz)*-0.30112; prm !ryH31 = (H21_y - centy)*5.56223 + (H21_z - centz)*0.0; prm !rzH31 = (H21_z - centz)*8.52494; prm !rxH42 = (-H21_x - centx)*14.33329 + (-H21_y - centy)*0.0 + (-H21_z - centz)*-0.30112; prm !ryH42 = (-H21_y - centy)*5.56223 + (-H21_z - centz)*0.0; prm !rzH42 = (-H21_z - centz)*8.52494; ' Calculation of Uij values in Cartesian framework. See Dunitz page 251, Eqn 5.42 and Table 5.1 p252. prm ru11C1 = L22*rzC1^2 + L33*ryC1^2 - 2*ryC1*rzC1*L23 - 2*ryC1*S31 + 2*rzC1*S21 + T11; : 0.07360` prm ru22C1 = L11*rzC1^2 + L33*rxC1^2 - 2*rxC1*rzC1*L13 - 2*rzC1*S12 + 2*rxC1*S32 + T22; : 0.02268` prm ru33C1 = L11*ryC1^2 + L22*rxC1^2 - 2*rxC1*ryC1*L12 - 2*rxC1*S23 + 2*ryC1*S13 + T33; : 0.05226` prm ru23C1 = -ryC1*rzC1*L11 - rxC1^2*L23 + rxC1*ryC1*L13 + rxC1*rzC1*L12 - rxC1*S22 + rxC1*S33 + ryC1*S12 - rzC1*S13 + T23; : 0.00810` prm ru13C1 = -rxC1*rzC1*L22 + rxC1*ryC1*L23 - ryC1^2*L13 + ryC1*rzC1*L12 + ryC1*S11 - ryC1*S33 + rzC1*S23 - rxC1*S21 + T13; : -0.02049` prm ru12C1 = -rxC1*ryC1*L33 + rxC1*rzC1*L23 + ryC1*rzC1*L13 - rzC1^2*L12 - rzC1*S11 + rzC1*S22 + rxC1*S31 - ryC1*S32 + T12; : 0.02478` prm ru11C2 = L22*rzC2^2 + L33*ryC2^2 - 2*ryC2*rzC2*L23 - 2*ryC2*S31 + 2*rzC2*S21 + T11; : 0.11117` prm ru22C2 = L11*rzC2^2 + L33*rxC2^2 - 2*rxC2*rzC2*L13 - 2*rzC2*S12 + 2*rxC2*S32 + T22; : 0.07034` prm ru33C2 = L11*ryC2^2 + L22*rxC2^2 - 2*rxC2*ryC2*L12 - 2*rxC2*S23 + 2*ryC2*S13 + T33; : 0.05176` prm ru23C2 = -ryC2*rzC2*L11 - rxC2^2*L23 + rxC2*ryC2*L13 + rxC2*rzC2*L12 - rxC2*S22 + rxC2*S33 + ryC2*S12 - rzC2*S13 + T23; : 0.00562` prm ru13C2 = -rxC2*rzC2*L22 + rxC2*ryC2*L23 - ryC2^2*L13 + ryC2*rzC2*L12 + ryC2*S11 - ryC2*S33 + rzC2*S23 - rxC2*S21 + T13; : -0.00822` prm ru12C2 = -rxC2*ryC2*L33 + rxC2*rzC2*L23 + ryC2*rzC2*L13 - rzC2^2*L12 - rzC2*S11 + rzC2*S22 + rxC2*S31 - ryC2*S32 + T12; : 0.04073` prm ru11C3 = L22*rzC3^2 + L33*ryC3^2 - 2*ryC3*rzC3*L23 - 2*ryC3*S31 + 2*rzC3*S21 + T11; : 0.07620` prm ru22C3 = L11*rzC3^2 + L33*rxC3^2 - 2*rxC3*rzC3*L13 - 2*rzC3*S12 + 2*rxC3*S32 + T22; : 0.05828` prm ru33C3 = L11*ryC3^2 + L22*rxC3^2 - 2*rxC3*ryC3*L12 - 2*rxC3*S23 + 2*ryC3*S13 + T33; : 0.09164` prm ru23C3 = -ryC3*rzC3*L11 - rxC3^2*L23 + rxC3*ryC3*L13 + rxC3*rzC3*L12 - rxC3*S22 + rxC3*S33 + ryC3*S12 - rzC3*S13 + T23; : 0.01630` prm ru13C3 = -rxC3*rzC3*L22 + rxC3*ryC3*L23 - ryC3^2*L13 + ryC3*rzC3*L12 + ryC3*S11 - ryC3*S33 + rzC3*S23 - rxC3*S21 + T13; : -0.03443` prm ru12C3 = -rxC3*ryC3*L33 + rxC3*rzC3*L23 + ryC3*rzC3*L13 - rzC3^2*L12 - rzC3*S11 + rzC3*S22 + rxC3*S31 - ryC3*S32 + T12; : 0.01068` prm ru11H4 = L22*rzH4^2 + L33*ryH4^2 - 2*ryH4*rzH4*L23 - 2*ryH4*S31 + 2*rzH4*S21 + T11; : 0.08047` prm ru22H4 = L11*rzH4^2 + L33*rxH4^2 - 2*rxH4*rzH4*L13 - 2*rzH4*S12 + 2*rxH4*S32 + T22; : 0.02028` prm ru33H4 = L11*ryH4^2 + L22*rxH4^2 - 2*rxH4*ryH4*L12 - 2*rxH4*S23 + 2*ryH4*S13 + T33; : 0.06182` prm ru23H4 = -ryH4*rzH4*L11 - rxH4^2*L23 + rxH4*ryH4*L13 + rxH4*rzH4*L12 - rxH4*S22 + rxH4*S33 + ryH4*S12 - rzH4*S13 + T23; : 0.01065` prm ru13H4 = -rxH4*rzH4*L22 + rxH4*ryH4*L23 - ryH4^2*L13 + ryH4*rzH4*L12 + ryH4*S11 - ryH4*S33 + rzH4*S23 - rxH4*S21 + T13; : -0.01923` prm ru12H4 = -rxH4*ryH4*L33 + rxH4*rzH4*L23 + ryH4*rzH4*L13 - rzH4^2*L12 - rzH4*S11 + rzH4*S22 + rxH4*S31 - ryH4*S32 + T12; : 0.02966` prm ru11C6 = L22*rzC6^2 + L33*ryC6^2 - 2*ryC6*rzC6*L23 - 2*ryC6*S31 + 2*rzC6*S21 + T11; : 0.20872` prm ru22C6 = L11*rzC6^2 + L33*rxC6^2 - 2*rxC6*rzC6*L13 - 2*rzC6*S12 + 2*rxC6*S32 + T22; : 0.11828` prm ru33C6 = L11*ryC6^2 + L22*rxC6^2 - 2*rxC6*ryC6*L12 - 2*rxC6*S23 + 2*ryC6*S13 + T33; : 0.07384` prm ru23C6 = -ryC6*rzC6*L11 - rxC6^2*L23 + rxC6*ryC6*L13 + rxC6*rzC6*L12 - rxC6*S22 + rxC6*S33 + ryC6*S12 - rzC6*S13 + T23; : -0.03922` prm ru13C6 = -rxC6*rzC6*L22 + rxC6*ryC6*L23 - ryC6^2*L13 + ryC6*rzC6*L12 + ryC6*S11 - ryC6*S33 + rzC6*S23 - rxC6*S21 + T13; : -0.03132` prm ru12C6 = -rxC6*ryC6*L33 + rxC6*rzC6*L23 + ryC6*rzC6*L13 - rzC6^2*L12 - rzC6*S11 + rzC6*S22 + rxC6*S31 - ryC6*S32 + T12; : 0.05537` prm ru11C7 = L22*rzC7^2 + L33*ryC7^2 - 2*ryC7*rzC7*L23 - 2*ryC7*S31 + 2*rzC7*S21 + T11; : 0.09999` prm ru22C7 = L11*rzC7^2 + L33*rxC7^2 - 2*rxC7*rzC7*L13 - 2*rzC7*S12 + 2*rxC7*S32 + T22; : 0.11902` prm ru33C7 = L11*ryC7^2 + L22*rxC7^2 - 2*rxC7*ryC7*L12 - 2*rxC7*S23 + 2*ryC7*S13 + T33; : 0.09170` prm ru23C7 = -ryC7*rzC7*L11 - rxC7^2*L23 + rxC7*ryC7*L13 + rxC7*rzC7*L12 - rxC7*S22 + rxC7*S33 + ryC7*S12 - rzC7*S13 + T23; : 0.02332` prm ru13C7 = -rxC7*rzC7*L22 + rxC7*ryC7*L23 - ryC7^2*L13 + ryC7*rzC7*L12 + ryC7*S11 - ryC7*S33 + rzC7*S23 - rxC7*S21 + T13; : 0.01959` prm ru12C7 = -rxC7*ryC7*L33 + rxC7*rzC7*L23 + ryC7*rzC7*L13 - rzC7^2*L12 - rzC7*S11 + rzC7*S22 + rxC7*S31 - ryC7*S32 + T12; : 0.05192` prm ru11H8 = L22*rzH8^2 + L33*ryH8^2 - 2*ryH8*rzH8*L23 - 2*ryH8*S31 + 2*rzH8*S21 + T11; : 0.11820` prm ru22H8 = L11*rzH8^2 + L33*rxH8^2 - 2*rxH8*rzH8*L13 - 2*rzH8*S12 + 2*rxH8*S32 + T22; : 0.07971` prm ru33H8 = L11*ryH8^2 + L22*rxH8^2 - 2*rxH8*ryH8*L12 - 2*rxH8*S23 + 2*ryH8*S13 + T33; : 0.04957` prm ru23H8 = -ryH8*rzH8*L11 - rxH8^2*L23 + rxH8*ryH8*L13 + rxH8*rzH8*L12 - rxH8*S22 + rxH8*S33 + ryH8*S12 - rzH8*S13 + T23; : 0.02036` prm ru13H8 = -rxH8*rzH8*L22 + rxH8*ryH8*L23 - ryH8^2*L13 + ryH8*rzH8*L12 + ryH8*S11 - ryH8*S33 + rzH8*S23 - rxH8*S21 + T13; : -0.01708` prm ru12H8 = -rxH8*ryH8*L33 + rxH8*rzH8*L23 + ryH8*rzH8*L13 - rzH8^2*L12 - rzH8*S11 + rzH8*S22 + rxH8*S31 - ryH8*S32 + T12; : 0.03535` prm ru11C9 = L22*rzC9^2 + L33*ryC9^2 - 2*ryC9*rzC9*L23 - 2*ryC9*S31 + 2*rzC9*S21 + T11; : 0.14591` prm ru22C9 = L11*rzC9^2 + L33*rxC9^2 - 2*rxC9*rzC9*L13 - 2*rzC9*S12 + 2*rxC9*S32 + T22; : 0.09645` prm ru33C9 = L11*ryC9^2 + L22*rxC9^2 - 2*rxC9*ryC9*L12 - 2*rxC9*S23 + 2*ryC9*S13 + T33; : 0.15090` prm ru23C9 = -ryC9*rzC9*L11 - rxC9^2*L23 + rxC9*ryC9*L13 + rxC9*rzC9*L12 - rxC9*S22 + rxC9*S33 + ryC9*S12 - rzC9*S13 + T23; : -0.00666` prm ru13C9 = -rxC9*rzC9*L22 + rxC9*ryC9*L23 - ryC9^2*L13 + ryC9*rzC9*L12 + ryC9*S11 - ryC9*S33 + rzC9*S23 - rxC9*S21 + T13; : -0.08130` prm ru12C9 = -rxC9*ryC9*L33 + rxC9*rzC9*L23 + ryC9*rzC9*L13 - rzC9^2*L12 - rzC9*S11 + rzC9*S22 + rxC9*S31 - ryC9*S32 + T12; : -0.01871` prm ru11C10 = L22*rzC10^2 + L33*ryC10^2 - 2*ryC10*rzC10*L23 - 2*ryC10*S31 + 2*rzC10*S21 + T11; : 0.07545` prm ru22C10 = L11*rzC10^2 + L33*rxC10^2 - 2*rxC10*rzC10*L13 - 2*rzC10*S12 + 2*rxC10*S32 + T22; : 0.11358` prm ru33C10 = L11*ryC10^2 + L22*rxC10^2 - 2*rxC10*ryC10*L12 - 2*rxC10*S23 + 2*ryC10*S13 + T33; : 0.13455` prm ru23C10 = -ryC10*rzC10*L11 - rxC10^2*L23 + rxC10*ryC10*L13 + rxC10*rzC10*L12 - rxC10*S22 + rxC10*S33 + ryC10*S12 - rzC10*S13 + T23; : 0.04612` prm ru13C10 = -rxC10*rzC10*L22 + rxC10*ryC10*L23 - ryC10^2*L13 + ryC10*rzC10*L12 + ryC10*S11 - ryC10*S33 + rzC10*S23 - rxC10*S21 + T13; : -0.00396` prm ru12C10 = -rxC10*ryC10*L33 + rxC10*rzC10*L23 + ryC10*rzC10*L13 - rzC10^2*L12 - rzC10*S11 + rzC10*S22 + rxC10*S31 - ryC10*S32 + T12; : 0.00572` prm ru11H11 = L22*rzH11^2 + L33*ryH11^2 - 2*ryH11*rzH11*L23 - 2*ryH11*S31 + 2*rzH11*S21 + T11; : 0.07747` prm ru22H11 = L11*rzH11^2 + L33*rxH11^2 - 2*rxH11*rzH11*L13 - 2*rzH11*S12 + 2*rxH11*S32 + T22; : 0.07330` prm ru33H11 = L11*ryH11^2 + L22*rxH11^2 - 2*rxH11*ryH11*L12 - 2*rxH11*S23 + 2*ryH11*S13 + T33; : 0.09036` prm ru23H11 = -ryH11*rzH11*L11 - rxH11^2*L23 + rxH11*ryH11*L13 + rxH11*rzH11*L12 - rxH11*S22 + rxH11*S33 + ryH11*S12 - rzH11*S13 + T23; : 0.02036` prm ru13H11 = -rxH11*rzH11*L22 + rxH11*ryH11*L23 - ryH11^2*L13 + ryH11*rzH11*L12 + ryH11*S11 - ryH11*S33 + rzH11*S23 - rxH11*S21 + T13; : -0.03922` prm ru12H11 = -rxH11*ryH11*L33 + rxH11*rzH11*L23 + ryH11*rzH11*L13 - rzH11^2*L12 - rzH11*S11 + rzH11*S22 + rxH11*S31 - ryH11*S32 + T12; : 0.02705` prm ru11C15 = L22*rzC15^2 + L33*ryC15^2 - 2*ryC15*rzC15*L23 - 2*ryC15*S31 + 2*rzC15*S21 + T11; : 0.22487` prm ru22C15 = L11*rzC15^2 + L33*rxC15^2 - 2*rxC15*rzC15*L13 - 2*rzC15*S12 + 2*rxC15*S32 + T22; : 0.13608` prm ru33C15 = L11*ryC15^2 + L22*rxC15^2 - 2*rxC15*ryC15*L12 - 2*rxC15*S23 + 2*ryC15*S13 + T33; : 0.11289` prm ru23C15 = -ryC15*rzC15*L11 - rxC15^2*L23 + rxC15*ryC15*L13 + rxC15*rzC15*L12 - rxC15*S22 + rxC15*S33 + ryC15*S12 - rzC15*S13 + T23; : -0.04356` prm ru13C15 = -rxC15*rzC15*L22 + rxC15*ryC15*L23 - ryC15^2*L13 + ryC15*rzC15*L12 + ryC15*S11 - ryC15*S33 + rzC15*S23 - rxC15*S21 + T13; : -0.09115` prm ru12C15 = -rxC15*ryC15*L33 + rxC15*rzC15*L23 + ryC15*rzC15*L13 - rzC15^2*L12 - rzC15*S11 + rzC15*S22 + rxC15*S31 - ryC15*S32 + T12; : 0.01449` prm ru11H16 = L22*rzH16^2 + L33*ryH16^2 - 2*ryH16*rzH16*L23 - 2*ryH16*S31 + 2*rzH16*S21 + T11; : 0.23652` prm ru22H16 = L11*rzH16^2 + L33*rxH16^2 - 2*rxH16*rzH16*L13 - 2*rzH16*S12 + 2*rxH16*S32 + T22; : 0.10607` prm ru33H16 = L11*ryH16^2 + L22*rxH16^2 - 2*rxH16*ryH16*L12 - 2*rxH16*S23 + 2*ryH16*S13 + T33; : 0.10689` prm ru23H16 = -ryH16*rzH16*L11 - rxH16^2*L23 + rxH16*ryH16*L13 + rxH16*rzH16*L12 - rxH16*S22 + rxH16*S33 + ryH16*S12 - rzH16*S13 + T23; : -0.05686` prm ru13H16 = -rxH16*rzH16*L22 + rxH16*ryH16*L23 - ryH16^2*L13 + ryH16*rzH16*L12 + ryH16*S11 - ryH16*S33 + rzH16*S23 - rxH16*S21 + T13; : -0.02583` prm ru12H16 = -rxH16*ryH16*L33 + rxH16*rzH16*L23 + ryH16*rzH16*L13 - rzH16^2*L12 - rzH16*S11 + rzH16*S22 + rxH16*S31 - ryH16*S32 + T12; : 0.07192` prm ru11H17 = L22*rzH17^2 + L33*ryH17^2 - 2*ryH17*rzH17*L23 - 2*ryH17*S31 + 2*rzH17*S21 + T11; : 0.25331` prm ru22H17 = L11*rzH17^2 + L33*rxH17^2 - 2*rxH17*rzH17*L13 - 2*rzH17*S12 + 2*rxH17*S32 + T22; : 0.18775` prm ru33H17 = L11*ryH17^2 + L22*rxH17^2 - 2*rxH17*ryH17*L12 - 2*rxH17*S23 + 2*ryH17*S13 + T33; : 0.06008` prm ru23H17 = -ryH17*rzH17*L11 - rxH17^2*L23 + rxH17*ryH17*L13 + rxH17*rzH17*L12 - rxH17*S22 + rxH17*S33 + ryH17*S12 - rzH17*S13 + T23; : -0.03311` prm ru13H17 = -rxH17*rzH17*L22 + rxH17*ryH17*L23 - ryH17^2*L13 + ryH17*rzH17*L12 + ryH17*S11 - ryH17*S33 + rzH17*S23 - rxH17*S21 + T13; : -0.02271` prm ru12H17 = -rxH17*ryH17*L33 + rxH17*rzH17*L23 + ryH17*rzH17*L13 - rzH17^2*L12 - rzH17*S11 + rzH17*S22 + rxH17*S31 - ryH17*S32 + T12; : 0.07006` prm ru11H18 = L22*rzH18^2 + L33*ryH18^2 - 2*ryH18*rzH18*L23 - 2*ryH18*S31 + 2*rzH18*S21 + T11; : 0.13340` prm ru22H18 = L11*rzH18^2 + L33*rxH18^2 - 2*rxH18*rzH18*L13 - 2*rzH18*S12 + 2*rxH18*S32 + T22; : 0.15410` prm ru33H18 = L11*ryH18^2 + L22*rxH18^2 - 2*rxH18*ryH18*L12 - 2*rxH18*S23 + 2*ryH18*S13 + T33; : 0.11696` prm ru23H18 = -ryH18*rzH18*L11 - rxH18^2*L23 + rxH18*ryH18*L13 + rxH18*rzH18*L12 - rxH18*S22 + rxH18*S33 + ryH18*S12 - rzH18*S13 + T23; : 0.00666` prm ru13H18 = -rxH18*rzH18*L22 + rxH18*ryH18*L23 - ryH18^2*L13 + ryH18*rzH18*L12 + ryH18*S11 - ryH18*S33 + rzH18*S23 - rxH18*S21 + T13; : 0.03141` prm ru12H18 = -rxH18*ryH18*L33 + rxH18*rzH18*L23 + ryH18*rzH18*L13 - rzH18^2*L12 - rzH18*S11 + rzH18*S22 + rxH18*S31 - ryH18*S32 + T12; : 0.08871` prm ru11H19 = L22*rzH19^2 + L33*ryH19^2 - 2*ryH19*rzH19*L23 - 2*ryH19*S31 + 2*rzH19*S21 + T11; : 0.13353` prm ru22H19 = L11*rzH19^2 + L33*rxH19^2 - 2*rxH19*rzH19*L13 - 2*rzH19*S12 + 2*rxH19*S32 + T22; : 0.16499` prm ru33H19 = L11*ryH19^2 + L22*rxH19^2 - 2*rxH19*ryH19*L12 - 2*rxH19*S23 + 2*ryH19*S13 + T33; : 0.09044` prm ru23H19 = -ryH19*rzH19*L11 - rxH19^2*L23 + rxH19*ryH19*L13 + rxH19*rzH19*L12 - rxH19*S22 + rxH19*S33 + ryH19*S12 - rzH19*S13 + T23; : 0.03691` prm ru13H19 = -rxH19*rzH19*L22 + rxH19*ryH19*L23 - ryH19^2*L13 + ryH19*rzH19*L12 + ryH19*S11 - ryH19*S33 + rzH19*S23 - rxH19*S21 + T13; : 0.03598` prm ru12H19 = -rxH19*ryH19*L33 + rxH19*rzH19*L23 + ryH19*rzH19*L13 - rzH19^2*L12 - rzH19*S11 + rzH19*S22 + rxH19*S31 - ryH19*S32 + T12; : 0.05268` prm ru11H21 = L22*rzH21^2 + L33*ryH21^2 - 2*ryH21*rzH21*L23 - 2*ryH21*S31 + 2*rzH21*S21 + T11; : 0.17034` prm ru22H21 = L11*rzH21^2 + L33*rxH21^2 - 2*rxH21*rzH21*L13 - 2*rzH21*S12 + 2*rxH21*S32 + T22; : 0.16065` prm ru33H21 = L11*ryH21^2 + L22*rxH21^2 - 2*rxH21*ryH21*L12 - 2*rxH21*S23 + 2*ryH21*S13 + T33; : 0.21154` prm ru23H21 = -ryH21*rzH21*L11 - rxH21^2*L23 + rxH21*ryH21*L13 + rxH21*rzH21*L12 - rxH21*S22 + rxH21*S33 + ryH21*S12 - rzH21*S13 + T23; : -0.00495` prm ru13H21 = -rxH21*rzH21*L22 + rxH21*ryH21*L23 - ryH21^2*L13 + ryH21*rzH21*L12 + ryH21*S11 - ryH21*S33 + rzH21*S23 - rxH21*S21 + T13; : -0.11850` prm ru12H21 = -rxH21*ryH21*L33 + rxH21*rzH21*L23 + ryH21*rzH21*L13 - rzH21^2*L12 - rzH21*S11 + rzH21*S22 + rxH21*S31 - ryH21*S32 + T12; : -0.04182` prm ru11H22 = L22*rzH22^2 + L33*ryH22^2 - 2*ryH22*rzH22*L23 - 2*ryH22*S31 + 2*rzH22*S21 + T11; : 0.18935` prm ru22H22 = L11*rzH22^2 + L33*rxH22^2 - 2*rxH22*rzH22*L13 - 2*rzH22*S12 + 2*rxH22*S32 + T22; : 0.07431` prm ru33H22 = L11*ryH22^2 + L22*rxH22^2 - 2*rxH22*ryH22*L12 - 2*rxH22*S23 + 2*ryH22*S13 + T33; : 0.18273` prm ru23H22 = -ryH22*rzH22*L11 - rxH22^2*L23 + rxH22*ryH22*L13 + rxH22*rzH22*L12 - rxH22*S22 + rxH22*S33 + ryH22*S12 - rzH22*S13 + T23; : -0.01711` prm ru13H22 = -rxH22*rzH22*L22 + rxH22*ryH22*L23 - ryH22^2*L13 + ryH22*rzH22*L12 + ryH22*S11 - ryH22*S33 + rzH22*S23 - rxH22*S21 + T13; : -0.08376` prm ru12H22 = -rxH22*ryH22*L33 + rxH22*rzH22*L23 + ryH22*rzH22*L13 - rzH22^2*L12 - rzH22*S11 + rzH22*S22 + rxH22*S31 - ryH22*S32 + T12; : -0.02789` prm ru11H23 = L22*rzH23^2 + L33*ryH23^2 - 2*ryH23*rzH23*L23 - 2*ryH23*S31 + 2*rzH23*S21 + T11; : 0.07424` prm ru22H23 = L11*rzH23^2 + L33*rxH23^2 - 2*rxH23*rzH23*L13 - 2*rzH23*S12 + 2*rxH23*S32 + T22; : 0.18719` prm ru33H23 = L11*ryH23^2 + L22*rxH23^2 - 2*rxH23*ryH23*L12 - 2*rxH23*S23 + 2*ryH23*S13 + T33; : 0.20084` prm ru23H23 = -ryH23*rzH23*L11 - rxH23^2*L23 + rxH23*ryH23*L13 + rxH23*rzH23*L12 - rxH23*S22 + rxH23*S33 + ryH23*S12 - rzH23*S13 + T23; : 0.06530` prm ru13H23 = -rxH23*rzH23*L22 + rxH23*ryH23*L23 - ryH23^2*L13 + ryH23*rzH23*L12 + ryH23*S11 - ryH23*S33 + rzH23*S23 - rxH23*S21 + T13; : -0.00176` prm ru12H23 = -rxH23*ryH23*L33 + rxH23*rzH23*L23 + ryH23*rzH23*L13 - rzH23^2*L12 - rzH23*S11 + rzH23*S22 + rxH23*S31 - ryH23*S32 + T12; : -0.00162` prm ru11H24 = L22*rzH24^2 + L33*ryH24^2 - 2*ryH24*rzH24*L23 - 2*ryH24*S31 + 2*rzH24*S21 + T11; : 0.09790` prm ru22H24 = L11*rzH24^2 + L33*rxH24^2 - 2*rxH24*rzH24*L13 - 2*rzH24*S12 + 2*rxH24*S32 + T22; : 0.08621` prm ru33H24 = L11*ryH24^2 + L22*rxH24^2 - 2*rxH24*ryH24*L12 - 2*rxH24*S23 + 2*ryH24*S13 + T33; : 0.14262` prm ru23H24 = -ryH24*rzH24*L11 - rxH24^2*L23 + rxH24*ryH24*L13 + rxH24*rzH24*L12 - rxH24*S22 + rxH24*S33 + ryH24*S12 - rzH24*S13 + T23; : 0.05018` prm ru13H24 = -rxH24*rzH24*L22 + rxH24*ryH24*L23 - ryH24^2*L13 + ryH24*rzH24*L12 + ryH24*S11 - ryH24*S33 + rzH24*S23 - rxH24*S21 + T13; : -0.01433` prm ru12H24 = -rxH24*ryH24*L33 + rxH24*rzH24*L23 + ryH24*rzH24*L13 - rzH24^2*L12 - rzH24*S11 + rzH24*S22 + rxH24*S31 - ryH24*S32 + T12; : -0.01405` prm ru11H30 = L22*rzH30^2 + L33*ryH30^2 - 2*ryH30*rzH30*L23 - 2*ryH30*S31 + 2*rzH30*S21 + T11; : 0.32875` prm ru22H30 = L11*rzH30^2 + L33*rxH30^2 - 2*rxH30*rzH30*L13 - 2*rzH30*S12 + 2*rxH30*S32 + T22; : 0.20048` prm ru33H30 = L11*ryH30^2 + L22*rxH30^2 - 2*rxH30*ryH30*L12 - 2*rxH30*S23 + 2*ryH30*S13 + T33; : 0.14344` prm ru23H30 = -ryH30*rzH30*L11 - rxH30^2*L23 + rxH30*ryH30*L13 + rxH30*rzH30*L12 - rxH30*S22 + rxH30*S33 + ryH30*S12 - rzH30*S13 + T23; : -0.08241` prm ru13H30 = -rxH30*rzH30*L22 + rxH30*ryH30*L23 - ryH30^2*L13 + ryH30*rzH30*L12 + ryH30*S11 - ryH30*S33 + rzH30*S23 - rxH30*S21 + T13; : -0.12456` prm ru12H30 = -rxH30*ryH30*L33 + rxH30*rzH30*L23 + ryH30*rzH30*L13 - rzH30^2*L12 - rzH30*S11 + rzH30*S22 + rxH30*S31 - ryH30*S32 + T12; : 0.01738` prm ru11H31 = L22*rzH31^2 + L33*ryH31^2 - 2*ryH31*rzH31*L23 - 2*ryH31*S31 + 2*rzH31*S21 + T11; : 0.24153` prm ru22H31 = L11*rzH31^2 + L33*rxH31^2 - 2*rxH31*rzH31*L13 - 2*rzH31*S12 + 2*rxH31*S32 + T22; : 0.19262` prm ru33H31 = L11*ryH31^2 + L22*rxH31^2 - 2*rxH31*ryH31*L12 - 2*rxH31*S23 + 2*ryH31*S13 + T33; : 0.11353` prm ru23H31 = -ryH31*rzH31*L11 - rxH31^2*L23 + rxH31*ryH31*L13 + rxH31*rzH31*L12 - rxH31*S22 + rxH31*S33 + ryH31*S12 - rzH31*S13 + T23; : -0.03111` prm ru13H31 = -rxH31*rzH31*L22 + rxH31*ryH31*L23 - ryH31^2*L13 + ryH31*rzH31*L12 + ryH31*S11 - ryH31*S33 + rzH31*S23 - rxH31*S21 + T13; : -0.11387` prm ru12H31 = -rxH31*ryH31*L33 + rxH31*rzH31*L23 + ryH31*rzH31*L13 - rzH31^2*L12 - rzH31*S11 + rzH31*S22 + rxH31*S31 - ryH31*S32 + T12; : 0.01714` ' ru11N1 = u11 of atom N1 in Cartesian coordinates. ' u11N1 = u11 of atom N1 in cif coordinates. ' See R. W. Grosse-Kunstleve & P. D. Adams (2002). J. Appl. Cryst. 35, 477-480. prm u11C1 = 205.194 * ( 0.0697666 * ( ru11C1 * 0.0697666 + ru12C1 * 0.0 + ru13C1 * 0.00246215 ) + 0.0 * ( ru12C1 * 0.0697666 + ru22C1 * 0.0 + ru23C1 * 0.00246215 ) + 0.00246215 * ( ru13C1 * 0.0697666 + ru23C1 * 0.0 + ru33C1 * 0.00246215 ) ); prm u22C1 = 30.9386 * ( 0.0 * ( ru11C1 * 0.0 + ru12C1 * 0.179783 + ru13C1 * 0.0 ) + 0.179783 * ( ru12C1 * 0.0 + ru22C1 * 0.179783 + ru23C1 * 0.0 ) + 0.0 * ( ru13C1 * 0.0 + ru23C1 * 0.179783 + ru33C1 * 0.0 ) ); prm u33C1 = 72.6728 * ( 0.0 * ( ru11C1 * 0.0 + ru12C1 * 0.0 + ru13C1 * 0.117304 ) + 0.0 * ( ru12C1 * 0.0 + ru22C1 * 0.0 + ru23C1 * 0.117304 ) + 0.117304 * ( ru13C1 * 0.0 + ru23C1 * 0.0 + ru33C1 * 0.117304 ) ); prm u23C1 = 47.4173 * ( 0.0 * ( ru11C1 * 0.0 + ru12C1 * 0.0 + ru13C1 * 0.117304 ) + 0.179783 * ( ru12C1 * 0.0 + ru22C1 * 0.0 + ru23C1 * 0.117304 ) + 0.0 * ( ru13C1 * 0.0 + ru23C1 * 0.0 + ru33C1 * 0.117304 ) ); prm u13C1 = 122.115 * ( 0.0697666 * ( ru11C1 * 0.0 + ru12C1 * 0.0 + ru13C1 * 0.117304 ) + 0.0 * ( ru12C1 * 0.0 + ru22C1 * 0.0 + ru23C1 * 0.117304 ) + 0.00246215 * ( ru13C1 * 0.0 + ru23C1 * 0.0 + ru33C1 * 0.117304 ) ); prm u12C1 = 79.6769 * ( 0.0697666 * ( ru11C1 * 0.0 + ru12C1 * 0.179783 + ru13C1 * 0.0 ) + 0.0 * ( ru12C1 * 0.0 + ru22C1 * 0.179783 + ru23C1 * 0.0 ) + 0.00246215 * ( ru13C1 * 0.0 + ru23C1 * 0.179783 + ru33C1 * 0.0 ) ); prm u11C2 = 205.194 * ( 0.0697666 * ( ru11C2 * 0.0697666 + ru12C2 * 0.0 + ru13C2 * 0.00246215 ) + 0.0 * ( ru12C2 * 0.0697666 + ru22C2 * 0.0 + ru23C2 * 0.00246215 ) + 0.00246215 * ( ru13C2 * 0.0697666 + ru23C2 * 0.0 + ru33C2 * 0.00246215 ) ); prm u22C2 = 30.9386 * ( 0.0 * ( ru11C2 * 0.0 + ru12C2 * 0.179783 + ru13C2 * 0.0 ) + 0.179783 * ( ru12C2 * 0.0 + ru22C2 * 0.179783 + ru23C2 * 0.0 ) + 0.0 * ( ru13C2 * 0.0 + ru23C2 * 0.179783 + ru33C2 * 0.0 ) ); prm u33C2 = 72.6728 * ( 0.0 * ( ru11C2 * 0.0 + ru12C2 * 0.0 + ru13C2 * 0.117304 ) + 0.0 * ( ru12C2 * 0.0 + ru22C2 * 0.0 + ru23C2 * 0.117304 ) + 0.117304 * ( ru13C2 * 0.0 + ru23C2 * 0.0 + ru33C2 * 0.117304 ) ); prm u23C2 = 47.4173 * ( 0.0 * ( ru11C2 * 0.0 + ru12C2 * 0.0 + ru13C2 * 0.117304 ) + 0.179783 * ( ru12C2 * 0.0 + ru22C2 * 0.0 + ru23C2 * 0.117304 ) + 0.0 * ( ru13C2 * 0.0 + ru23C2 * 0.0 + ru33C2 * 0.117304 ) ); prm u13C2 = 122.115 * ( 0.0697666 * ( ru11C2 * 0.0 + ru12C2 * 0.0 + ru13C2 * 0.117304 ) + 0.0 * ( ru12C2 * 0.0 + ru22C2 * 0.0 + ru23C2 * 0.117304 ) + 0.00246215 * ( ru13C2 * 0.0 + ru23C2 * 0.0 + ru33C2 * 0.117304 ) ); prm u12C2 = 79.6769 * ( 0.0697666 * ( ru11C2 * 0.0 + ru12C2 * 0.179783 + ru13C2 * 0.0 ) + 0.0 * ( ru12C2 * 0.0 + ru22C2 * 0.179783 + ru23C2 * 0.0 ) + 0.00246215 * ( ru13C2 * 0.0 + ru23C2 * 0.179783 + ru33C2 * 0.0 ) ); prm u11C3 = 205.194 * ( 0.0697666 * ( ru11C3 * 0.0697666 + ru12C3 * 0.0 + ru13C3 * 0.00246215 ) + 0.0 * ( ru12C3 * 0.0697666 + ru22C3 * 0.0 + ru23C3 * 0.00246215 ) + 0.00246215 * ( ru13C3 * 0.0697666 + ru23C3 * 0.0 + ru33C3 * 0.00246215 ) ); prm u22C3 = 30.9386 * ( 0.0 * ( ru11C3 * 0.0 + ru12C3 * 0.179783 + ru13C3 * 0.0 ) + 0.179783 * ( ru12C3 * 0.0 + ru22C3 * 0.179783 + ru23C3 * 0.0 ) + 0.0 * ( ru13C3 * 0.0 + ru23C3 * 0.179783 + ru33C3 * 0.0 ) ); prm u33C3 = 72.6728 * ( 0.0 * ( ru11C3 * 0.0 + ru12C3 * 0.0 + ru13C3 * 0.117304 ) + 0.0 * ( ru12C3 * 0.0 + ru22C3 * 0.0 + ru23C3 * 0.117304 ) + 0.117304 * ( ru13C3 * 0.0 + ru23C3 * 0.0 + ru33C3 * 0.117304 ) ); prm u23C3 = 47.4173 * ( 0.0 * ( ru11C3 * 0.0 + ru12C3 * 0.0 + ru13C3 * 0.117304 ) + 0.179783 * ( ru12C3 * 0.0 + ru22C3 * 0.0 + ru23C3 * 0.117304 ) + 0.0 * ( ru13C3 * 0.0 + ru23C3 * 0.0 + ru33C3 * 0.117304 ) ); prm u13C3 = 122.115 * ( 0.0697666 * ( ru11C3 * 0.0 + ru12C3 * 0.0 + ru13C3 * 0.117304 ) + 0.0 * ( ru12C3 * 0.0 + ru22C3 * 0.0 + ru23C3 * 0.117304 ) + 0.00246215 * ( ru13C3 * 0.0 + ru23C3 * 0.0 + ru33C3 * 0.117304 ) ); prm u12C3 = 79.6769 * ( 0.0697666 * ( ru11C3 * 0.0 + ru12C3 * 0.179783 + ru13C3 * 0.0 ) + 0.0 * ( ru12C3 * 0.0 + ru22C3 * 0.179783 + ru23C3 * 0.0 ) + 0.00246215 * ( ru13C3 * 0.0 + ru23C3 * 0.179783 + ru33C3 * 0.0 ) ); prm u11H4 = 205.194 * ( 0.0697666 * ( ru11H4 * 0.0697666 + ru12H4 * 0.0 + ru13H4 * 0.00246215 ) + 0.0 * ( ru12H4 * 0.0697666 + ru22H4 * 0.0 + ru23H4 * 0.00246215 ) + 0.00246215 * ( ru13H4 * 0.0697666 + ru23H4 * 0.0 + ru33H4 * 0.00246215 ) ); prm u22H4 = 30.9386 * ( 0.0 * ( ru11H4 * 0.0 + ru12H4 * 0.179783 + ru13H4 * 0.0 ) + 0.179783 * ( ru12H4 * 0.0 + ru22H4 * 0.179783 + ru23H4 * 0.0 ) + 0.0 * ( ru13H4 * 0.0 + ru23H4 * 0.179783 + ru33H4 * 0.0 ) ); prm u33H4 = 72.6728 * ( 0.0 * ( ru11H4 * 0.0 + ru12H4 * 0.0 + ru13H4 * 0.117304 ) + 0.0 * ( ru12H4 * 0.0 + ru22H4 * 0.0 + ru23H4 * 0.117304 ) + 0.117304 * ( ru13H4 * 0.0 + ru23H4 * 0.0 + ru33H4 * 0.117304 ) ); prm u23H4 = 47.4173 * ( 0.0 * ( ru11H4 * 0.0 + ru12H4 * 0.0 + ru13H4 * 0.117304 ) + 0.179783 * ( ru12H4 * 0.0 + ru22H4 * 0.0 + ru23H4 * 0.117304 ) + 0.0 * ( ru13H4 * 0.0 + ru23H4 * 0.0 + ru33H4 * 0.117304 ) ); prm u13H4 = 122.115 * ( 0.0697666 * ( ru11H4 * 0.0 + ru12H4 * 0.0 + ru13H4 * 0.117304 ) + 0.0 * ( ru12H4 * 0.0 + ru22H4 * 0.0 + ru23H4 * 0.117304 ) + 0.00246215 * ( ru13H4 * 0.0 + ru23H4 * 0.0 + ru33H4 * 0.117304 ) ); prm u12H4 = 79.6769 * ( 0.0697666 * ( ru11H4 * 0.0 + ru12H4 * 0.179783 + ru13H4 * 0.0 ) + 0.0 * ( ru12H4 * 0.0 + ru22H4 * 0.179783 + ru23H4 * 0.0 ) + 0.00246215 * ( ru13H4 * 0.0 + ru23H4 * 0.179783 + ru33H4 * 0.0 ) ); prm u11C6 = 205.194 * ( 0.0697666 * ( ru11C6 * 0.0697666 + ru12C6 * 0.0 + ru13C6 * 0.00246215 ) + 0.0 * ( ru12C6 * 0.0697666 + ru22C6 * 0.0 + ru23C6 * 0.00246215 ) + 0.00246215 * ( ru13C6 * 0.0697666 + ru23C6 * 0.0 + ru33C6 * 0.00246215 ) ); prm u22C6 = 30.9386 * ( 0.0 * ( ru11C6 * 0.0 + ru12C6 * 0.179783 + ru13C6 * 0.0 ) + 0.179783 * ( ru12C6 * 0.0 + ru22C6 * 0.179783 + ru23C6 * 0.0 ) + 0.0 * ( ru13C6 * 0.0 + ru23C6 * 0.179783 + ru33C6 * 0.0 ) ); prm u33C6 = 72.6728 * ( 0.0 * ( ru11C6 * 0.0 + ru12C6 * 0.0 + ru13C6 * 0.117304 ) + 0.0 * ( ru12C6 * 0.0 + ru22C6 * 0.0 + ru23C6 * 0.117304 ) + 0.117304 * ( ru13C6 * 0.0 + ru23C6 * 0.0 + ru33C6 * 0.117304 ) ); prm u23C6 = 47.4173 * ( 0.0 * ( ru11C6 * 0.0 + ru12C6 * 0.0 + ru13C6 * 0.117304 ) + 0.179783 * ( ru12C6 * 0.0 + ru22C6 * 0.0 + ru23C6 * 0.117304 ) + 0.0 * ( ru13C6 * 0.0 + ru23C6 * 0.0 + ru33C6 * 0.117304 ) ); prm u13C6 = 122.115 * ( 0.0697666 * ( ru11C6 * 0.0 + ru12C6 * 0.0 + ru13C6 * 0.117304 ) + 0.0 * ( ru12C6 * 0.0 + ru22C6 * 0.0 + ru23C6 * 0.117304 ) + 0.00246215 * ( ru13C6 * 0.0 + ru23C6 * 0.0 + ru33C6 * 0.117304 ) ); prm u12C6 = 79.6769 * ( 0.0697666 * ( ru11C6 * 0.0 + ru12C6 * 0.179783 + ru13C6 * 0.0 ) + 0.0 * ( ru12C6 * 0.0 + ru22C6 * 0.179783 + ru23C6 * 0.0 ) + 0.00246215 * ( ru13C6 * 0.0 + ru23C6 * 0.179783 + ru33C6 * 0.0 ) ); prm u11C7 = 205.194 * ( 0.0697666 * ( ru11C7 * 0.0697666 + ru12C7 * 0.0 + ru13C7 * 0.00246215 ) + 0.0 * ( ru12C7 * 0.0697666 + ru22C7 * 0.0 + ru23C7 * 0.00246215 ) + 0.00246215 * ( ru13C7 * 0.0697666 + ru23C7 * 0.0 + ru33C7 * 0.00246215 ) ); prm u22C7 = 30.9386 * ( 0.0 * ( ru11C7 * 0.0 + ru12C7 * 0.179783 + ru13C7 * 0.0 ) + 0.179783 * ( ru12C7 * 0.0 + ru22C7 * 0.179783 + ru23C7 * 0.0 ) + 0.0 * ( ru13C7 * 0.0 + ru23C7 * 0.179783 + ru33C7 * 0.0 ) ); prm u33C7 = 72.6728 * ( 0.0 * ( ru11C7 * 0.0 + ru12C7 * 0.0 + ru13C7 * 0.117304 ) + 0.0 * ( ru12C7 * 0.0 + ru22C7 * 0.0 + ru23C7 * 0.117304 ) + 0.117304 * ( ru13C7 * 0.0 + ru23C7 * 0.0 + ru33C7 * 0.117304 ) ); prm u23C7 = 47.4173 * ( 0.0 * ( ru11C7 * 0.0 + ru12C7 * 0.0 + ru13C7 * 0.117304 ) + 0.179783 * ( ru12C7 * 0.0 + ru22C7 * 0.0 + ru23C7 * 0.117304 ) + 0.0 * ( ru13C7 * 0.0 + ru23C7 * 0.0 + ru33C7 * 0.117304 ) ); prm u13C7 = 122.115 * ( 0.0697666 * ( ru11C7 * 0.0 + ru12C7 * 0.0 + ru13C7 * 0.117304 ) + 0.0 * ( ru12C7 * 0.0 + ru22C7 * 0.0 + ru23C7 * 0.117304 ) + 0.00246215 * ( ru13C7 * 0.0 + ru23C7 * 0.0 + ru33C7 * 0.117304 ) ); prm u12C7 = 79.6769 * ( 0.0697666 * ( ru11C7 * 0.0 + ru12C7 * 0.179783 + ru13C7 * 0.0 ) + 0.0 * ( ru12C7 * 0.0 + ru22C7 * 0.179783 + ru23C7 * 0.0 ) + 0.00246215 * ( ru13C7 * 0.0 + ru23C7 * 0.179783 + ru33C7 * 0.0 ) ); prm u11H8 = 205.194 * ( 0.0697666 * ( ru11H8 * 0.0697666 + ru12H8 * 0.0 + ru13H8 * 0.00246215 ) + 0.0 * ( ru12H8 * 0.0697666 + ru22H8 * 0.0 + ru23H8 * 0.00246215 ) + 0.00246215 * ( ru13H8 * 0.0697666 + ru23H8 * 0.0 + ru33H8 * 0.00246215 ) ); prm u22H8 = 30.9386 * ( 0.0 * ( ru11H8 * 0.0 + ru12H8 * 0.179783 + ru13H8 * 0.0 ) + 0.179783 * ( ru12H8 * 0.0 + ru22H8 * 0.179783 + ru23H8 * 0.0 ) + 0.0 * ( ru13H8 * 0.0 + ru23H8 * 0.179783 + ru33H8 * 0.0 ) ); prm u33H8 = 72.6728 * ( 0.0 * ( ru11H8 * 0.0 + ru12H8 * 0.0 + ru13H8 * 0.117304 ) + 0.0 * ( ru12H8 * 0.0 + ru22H8 * 0.0 + ru23H8 * 0.117304 ) + 0.117304 * ( ru13H8 * 0.0 + ru23H8 * 0.0 + ru33H8 * 0.117304 ) ); prm u23H8 = 47.4173 * ( 0.0 * ( ru11H8 * 0.0 + ru12H8 * 0.0 + ru13H8 * 0.117304 ) + 0.179783 * ( ru12H8 * 0.0 + ru22H8 * 0.0 + ru23H8 * 0.117304 ) + 0.0 * ( ru13H8 * 0.0 + ru23H8 * 0.0 + ru33H8 * 0.117304 ) ); prm u13H8 = 122.115 * ( 0.0697666 * ( ru11H8 * 0.0 + ru12H8 * 0.0 + ru13H8 * 0.117304 ) + 0.0 * ( ru12H8 * 0.0 + ru22H8 * 0.0 + ru23H8 * 0.117304 ) + 0.00246215 * ( ru13H8 * 0.0 + ru23H8 * 0.0 + ru33H8 * 0.117304 ) ); prm u12H8 = 79.6769 * ( 0.0697666 * ( ru11H8 * 0.0 + ru12H8 * 0.179783 + ru13H8 * 0.0 ) + 0.0 * ( ru12H8 * 0.0 + ru22H8 * 0.179783 + ru23H8 * 0.0 ) + 0.00246215 * ( ru13H8 * 0.0 + ru23H8 * 0.179783 + ru33H8 * 0.0 ) ); prm u11C9 = 205.194 * ( 0.0697666 * ( ru11C9 * 0.0697666 + ru12C9 * 0.0 + ru13C9 * 0.00246215 ) + 0.0 * ( ru12C9 * 0.0697666 + ru22C9 * 0.0 + ru23C9 * 0.00246215 ) + 0.00246215 * ( ru13C9 * 0.0697666 + ru23C9 * 0.0 + ru33C9 * 0.00246215 ) ); prm u22C9 = 30.9386 * ( 0.0 * ( ru11C9 * 0.0 + ru12C9 * 0.179783 + ru13C9 * 0.0 ) + 0.179783 * ( ru12C9 * 0.0 + ru22C9 * 0.179783 + ru23C9 * 0.0 ) + 0.0 * ( ru13C9 * 0.0 + ru23C9 * 0.179783 + ru33C9 * 0.0 ) ); prm u33C9 = 72.6728 * ( 0.0 * ( ru11C9 * 0.0 + ru12C9 * 0.0 + ru13C9 * 0.117304 ) + 0.0 * ( ru12C9 * 0.0 + ru22C9 * 0.0 + ru23C9 * 0.117304 ) + 0.117304 * ( ru13C9 * 0.0 + ru23C9 * 0.0 + ru33C9 * 0.117304 ) ); prm u23C9 = 47.4173 * ( 0.0 * ( ru11C9 * 0.0 + ru12C9 * 0.0 + ru13C9 * 0.117304 ) + 0.179783 * ( ru12C9 * 0.0 + ru22C9 * 0.0 + ru23C9 * 0.117304 ) + 0.0 * ( ru13C9 * 0.0 + ru23C9 * 0.0 + ru33C9 * 0.117304 ) ); prm u13C9 = 122.115 * ( 0.0697666 * ( ru11C9 * 0.0 + ru12C9 * 0.0 + ru13C9 * 0.117304 ) + 0.0 * ( ru12C9 * 0.0 + ru22C9 * 0.0 + ru23C9 * 0.117304 ) + 0.00246215 * ( ru13C9 * 0.0 + ru23C9 * 0.0 + ru33C9 * 0.117304 ) ); prm u12C9 = 79.6769 * ( 0.0697666 * ( ru11C9 * 0.0 + ru12C9 * 0.179783 + ru13C9 * 0.0 ) + 0.0 * ( ru12C9 * 0.0 + ru22C9 * 0.179783 + ru23C9 * 0.0 ) + 0.00246215 * ( ru13C9 * 0.0 + ru23C9 * 0.179783 + ru33C9 * 0.0 ) ); prm u11C10 = 205.194 * ( 0.0697666 * ( ru11C10 * 0.0697666 + ru12C10 * 0.0 + ru13C10 * 0.00246215 ) + 0.0 * ( ru12C10 * 0.0697666 + ru22C10 * 0.0 + ru23C10 * 0.00246215 ) + 0.00246215 * ( ru13C10 * 0.0697666 + ru23C10 * 0.0 + ru33C10 * 0.00246215 ) ); prm u22C10 = 30.9386 * ( 0.0 * ( ru11C10 * 0.0 + ru12C10 * 0.179783 + ru13C10 * 0.0 ) + 0.179783 * ( ru12C10 * 0.0 + ru22C10 * 0.179783 + ru23C10 * 0.0 ) + 0.0 * ( ru13C10 * 0.0 + ru23C10 * 0.179783 + ru33C10 * 0.0 ) ); prm u33C10 = 72.6728 * ( 0.0 * ( ru11C10 * 0.0 + ru12C10 * 0.0 + ru13C10 * 0.117304 ) + 0.0 * ( ru12C10 * 0.0 + ru22C10 * 0.0 + ru23C10 * 0.117304 ) + 0.117304 * ( ru13C10 * 0.0 + ru23C10 * 0.0 + ru33C10 * 0.117304 ) ); prm u23C10 = 47.4173 * ( 0.0 * ( ru11C10 * 0.0 + ru12C10 * 0.0 + ru13C10 * 0.117304 ) + 0.179783 * ( ru12C10 * 0.0 + ru22C10 * 0.0 + ru23C10 * 0.117304 ) + 0.0 * ( ru13C10 * 0.0 + ru23C10 * 0.0 + ru33C10 * 0.117304 ) ); prm u13C10 = 122.115 * ( 0.0697666 * ( ru11C10 * 0.0 + ru12C10 * 0.0 + ru13C10 * 0.117304 ) + 0.0 * ( ru12C10 * 0.0 + ru22C10 * 0.0 + ru23C10 * 0.117304 ) + 0.00246215 * ( ru13C10 * 0.0 + ru23C10 * 0.0 + ru33C10 * 0.117304 ) ); prm u12C10 = 79.6769 * ( 0.0697666 * ( ru11C10 * 0.0 + ru12C10 * 0.179783 + ru13C10 * 0.0 ) + 0.0 * ( ru12C10 * 0.0 + ru22C10 * 0.179783 + ru23C10 * 0.0 ) + 0.00246215 * ( ru13C10 * 0.0 + ru23C10 * 0.179783 + ru33C10 * 0.0 ) ); prm u11H11 = 205.194 * ( 0.0697666 * ( ru11H11 * 0.0697666 + ru12H11 * 0.0 + ru13H11 * 0.00246215 ) + 0.0 * ( ru12H11 * 0.0697666 + ru22H11 * 0.0 + ru23H11 * 0.00246215 ) + 0.00246215 * ( ru13H11 * 0.0697666 + ru23H11 * 0.0 + ru33H11 * 0.00246215 ) ); prm u22H11 = 30.9386 * ( 0.0 * ( ru11H11 * 0.0 + ru12H11 * 0.179783 + ru13H11 * 0.0 ) + 0.179783 * ( ru12H11 * 0.0 + ru22H11 * 0.179783 + ru23H11 * 0.0 ) + 0.0 * ( ru13H11 * 0.0 + ru23H11 * 0.179783 + ru33H11 * 0.0 ) ); prm u33H11 = 72.6728 * ( 0.0 * ( ru11H11 * 0.0 + ru12H11 * 0.0 + ru13H11 * 0.117304 ) + 0.0 * ( ru12H11 * 0.0 + ru22H11 * 0.0 + ru23H11 * 0.117304 ) + 0.117304 * ( ru13H11 * 0.0 + ru23H11 * 0.0 + ru33H11 * 0.117304 ) ); prm u23H11 = 47.4173 * ( 0.0 * ( ru11H11 * 0.0 + ru12H11 * 0.0 + ru13H11 * 0.117304 ) + 0.179783 * ( ru12H11 * 0.0 + ru22H11 * 0.0 + ru23H11 * 0.117304 ) + 0.0 * ( ru13H11 * 0.0 + ru23H11 * 0.0 + ru33H11 * 0.117304 ) ); prm u13H11 = 122.115 * ( 0.0697666 * ( ru11H11 * 0.0 + ru12H11 * 0.0 + ru13H11 * 0.117304 ) + 0.0 * ( ru12H11 * 0.0 + ru22H11 * 0.0 + ru23H11 * 0.117304 ) + 0.00246215 * ( ru13H11 * 0.0 + ru23H11 * 0.0 + ru33H11 * 0.117304 ) ); prm u12H11 = 79.6769 * ( 0.0697666 * ( ru11H11 * 0.0 + ru12H11 * 0.179783 + ru13H11 * 0.0 ) + 0.0 * ( ru12H11 * 0.0 + ru22H11 * 0.179783 + ru23H11 * 0.0 ) + 0.00246215 * ( ru13H11 * 0.0 + ru23H11 * 0.179783 + ru33H11 * 0.0 ) ); prm u11C15 = 205.194 * ( 0.0697666 * ( ru11C15 * 0.0697666 + ru12C15 * 0.0 + ru13C15 * 0.00246215 ) + 0.0 * ( ru12C15 * 0.0697666 + ru22C15 * 0.0 + ru23C15 * 0.00246215 ) + 0.00246215 * ( ru13C15 * 0.0697666 + ru23C15 * 0.0 + ru33C15 * 0.00246215 ) ); prm u22C15 = 30.9386 * ( 0.0 * ( ru11C15 * 0.0 + ru12C15 * 0.179783 + ru13C15 * 0.0 ) + 0.179783 * ( ru12C15 * 0.0 + ru22C15 * 0.179783 + ru23C15 * 0.0 ) + 0.0 * ( ru13C15 * 0.0 + ru23C15 * 0.179783 + ru33C15 * 0.0 ) ); prm u33C15 = 72.6728 * ( 0.0 * ( ru11C15 * 0.0 + ru12C15 * 0.0 + ru13C15 * 0.117304 ) + 0.0 * ( ru12C15 * 0.0 + ru22C15 * 0.0 + ru23C15 * 0.117304 ) + 0.117304 * ( ru13C15 * 0.0 + ru23C15 * 0.0 + ru33C15 * 0.117304 ) ); prm u23C15 = 47.4173 * ( 0.0 * ( ru11C15 * 0.0 + ru12C15 * 0.0 + ru13C15 * 0.117304 ) + 0.179783 * ( ru12C15 * 0.0 + ru22C15 * 0.0 + ru23C15 * 0.117304 ) + 0.0 * ( ru13C15 * 0.0 + ru23C15 * 0.0 + ru33C15 * 0.117304 ) ); prm u13C15 = 122.115 * ( 0.0697666 * ( ru11C15 * 0.0 + ru12C15 * 0.0 + ru13C15 * 0.117304 ) + 0.0 * ( ru12C15 * 0.0 + ru22C15 * 0.0 + ru23C15 * 0.117304 ) + 0.00246215 * ( ru13C15 * 0.0 + ru23C15 * 0.0 + ru33C15 * 0.117304 ) ); prm u12C15 = 79.6769 * ( 0.0697666 * ( ru11C15 * 0.0 + ru12C15 * 0.179783 + ru13C15 * 0.0 ) + 0.0 * ( ru12C15 * 0.0 + ru22C15 * 0.179783 + ru23C15 * 0.0 ) + 0.00246215 * ( ru13C15 * 0.0 + ru23C15 * 0.179783 + ru33C15 * 0.0 ) ); prm u11H16 = 205.194 * ( 0.0697666 * ( ru11H16 * 0.0697666 + ru12H16 * 0.0 + ru13H16 * 0.00246215 ) + 0.0 * ( ru12H16 * 0.0697666 + ru22H16 * 0.0 + ru23H16 * 0.00246215 ) + 0.00246215 * ( ru13H16 * 0.0697666 + ru23H16 * 0.0 + ru33H16 * 0.00246215 ) ); prm u22H16 = 30.9386 * ( 0.0 * ( ru11H16 * 0.0 + ru12H16 * 0.179783 + ru13H16 * 0.0 ) + 0.179783 * ( ru12H16 * 0.0 + ru22H16 * 0.179783 + ru23H16 * 0.0 ) + 0.0 * ( ru13H16 * 0.0 + ru23H16 * 0.179783 + ru33H16 * 0.0 ) ); prm u33H16 = 72.6728 * ( 0.0 * ( ru11H16 * 0.0 + ru12H16 * 0.0 + ru13H16 * 0.117304 ) + 0.0 * ( ru12H16 * 0.0 + ru22H16 * 0.0 + ru23H16 * 0.117304 ) + 0.117304 * ( ru13H16 * 0.0 + ru23H16 * 0.0 + ru33H16 * 0.117304 ) ); prm u23H16 = 47.4173 * ( 0.0 * ( ru11H16 * 0.0 + ru12H16 * 0.0 + ru13H16 * 0.117304 ) + 0.179783 * ( ru12H16 * 0.0 + ru22H16 * 0.0 + ru23H16 * 0.117304 ) + 0.0 * ( ru13H16 * 0.0 + ru23H16 * 0.0 + ru33H16 * 0.117304 ) ); prm u13H16 = 122.115 * ( 0.0697666 * ( ru11H16 * 0.0 + ru12H16 * 0.0 + ru13H16 * 0.117304 ) + 0.0 * ( ru12H16 * 0.0 + ru22H16 * 0.0 + ru23H16 * 0.117304 ) + 0.00246215 * ( ru13H16 * 0.0 + ru23H16 * 0.0 + ru33H16 * 0.117304 ) ); prm u12H16 = 79.6769 * ( 0.0697666 * ( ru11H16 * 0.0 + ru12H16 * 0.179783 + ru13H16 * 0.0 ) + 0.0 * ( ru12H16 * 0.0 + ru22H16 * 0.179783 + ru23H16 * 0.0 ) + 0.00246215 * ( ru13H16 * 0.0 + ru23H16 * 0.179783 + ru33H16 * 0.0 ) ); prm u11H17 = 205.194 * ( 0.0697666 * ( ru11H17 * 0.0697666 + ru12H17 * 0.0 + ru13H17 * 0.00246215 ) + 0.0 * ( ru12H17 * 0.0697666 + ru22H17 * 0.0 + ru23H17 * 0.00246215 ) + 0.00246215 * ( ru13H17 * 0.0697666 + ru23H17 * 0.0 + ru33H17 * 0.00246215 ) ); prm u22H17 = 30.9386 * ( 0.0 * ( ru11H17 * 0.0 + ru12H17 * 0.179783 + ru13H17 * 0.0 ) + 0.179783 * ( ru12H17 * 0.0 + ru22H17 * 0.179783 + ru23H17 * 0.0 ) + 0.0 * ( ru13H17 * 0.0 + ru23H17 * 0.179783 + ru33H17 * 0.0 ) ); prm u33H17 = 72.6728 * ( 0.0 * ( ru11H17 * 0.0 + ru12H17 * 0.0 + ru13H17 * 0.117304 ) + 0.0 * ( ru12H17 * 0.0 + ru22H17 * 0.0 + ru23H17 * 0.117304 ) + 0.117304 * ( ru13H17 * 0.0 + ru23H17 * 0.0 + ru33H17 * 0.117304 ) ); prm u23H17 = 47.4173 * ( 0.0 * ( ru11H17 * 0.0 + ru12H17 * 0.0 + ru13H17 * 0.117304 ) + 0.179783 * ( ru12H17 * 0.0 + ru22H17 * 0.0 + ru23H17 * 0.117304 ) + 0.0 * ( ru13H17 * 0.0 + ru23H17 * 0.0 + ru33H17 * 0.117304 ) ); prm u13H17 = 122.115 * ( 0.0697666 * ( ru11H17 * 0.0 + ru12H17 * 0.0 + ru13H17 * 0.117304 ) + 0.0 * ( ru12H17 * 0.0 + ru22H17 * 0.0 + ru23H17 * 0.117304 ) + 0.00246215 * ( ru13H17 * 0.0 + ru23H17 * 0.0 + ru33H17 * 0.117304 ) ); prm u12H17 = 79.6769 * ( 0.0697666 * ( ru11H17 * 0.0 + ru12H17 * 0.179783 + ru13H17 * 0.0 ) + 0.0 * ( ru12H17 * 0.0 + ru22H17 * 0.179783 + ru23H17 * 0.0 ) + 0.00246215 * ( ru13H17 * 0.0 + ru23H17 * 0.179783 + ru33H17 * 0.0 ) ); prm u11H18 = 205.194 * ( 0.0697666 * ( ru11H18 * 0.0697666 + ru12H18 * 0.0 + ru13H18 * 0.00246215 ) + 0.0 * ( ru12H18 * 0.0697666 + ru22H18 * 0.0 + ru23H18 * 0.00246215 ) + 0.00246215 * ( ru13H18 * 0.0697666 + ru23H18 * 0.0 + ru33H18 * 0.00246215 ) ); prm u22H18 = 30.9386 * ( 0.0 * ( ru11H18 * 0.0 + ru12H18 * 0.179783 + ru13H18 * 0.0 ) + 0.179783 * ( ru12H18 * 0.0 + ru22H18 * 0.179783 + ru23H18 * 0.0 ) + 0.0 * ( ru13H18 * 0.0 + ru23H18 * 0.179783 + ru33H18 * 0.0 ) ); prm u33H18 = 72.6728 * ( 0.0 * ( ru11H18 * 0.0 + ru12H18 * 0.0 + ru13H18 * 0.117304 ) + 0.0 * ( ru12H18 * 0.0 + ru22H18 * 0.0 + ru23H18 * 0.117304 ) + 0.117304 * ( ru13H18 * 0.0 + ru23H18 * 0.0 + ru33H18 * 0.117304 ) ); prm u23H18 = 47.4173 * ( 0.0 * ( ru11H18 * 0.0 + ru12H18 * 0.0 + ru13H18 * 0.117304 ) + 0.179783 * ( ru12H18 * 0.0 + ru22H18 * 0.0 + ru23H18 * 0.117304 ) + 0.0 * ( ru13H18 * 0.0 + ru23H18 * 0.0 + ru33H18 * 0.117304 ) ); prm u13H18 = 122.115 * ( 0.0697666 * ( ru11H18 * 0.0 + ru12H18 * 0.0 + ru13H18 * 0.117304 ) + 0.0 * ( ru12H18 * 0.0 + ru22H18 * 0.0 + ru23H18 * 0.117304 ) + 0.00246215 * ( ru13H18 * 0.0 + ru23H18 * 0.0 + ru33H18 * 0.117304 ) ); prm u12H18 = 79.6769 * ( 0.0697666 * ( ru11H18 * 0.0 + ru12H18 * 0.179783 + ru13H18 * 0.0 ) + 0.0 * ( ru12H18 * 0.0 + ru22H18 * 0.179783 + ru23H18 * 0.0 ) + 0.00246215 * ( ru13H18 * 0.0 + ru23H18 * 0.179783 + ru33H18 * 0.0 ) ); prm u11H19 = 205.194 * ( 0.0697666 * ( ru11H19 * 0.0697666 + ru12H19 * 0.0 + ru13H19 * 0.00246215 ) + 0.0 * ( ru12H19 * 0.0697666 + ru22H19 * 0.0 + ru23H19 * 0.00246215 ) + 0.00246215 * ( ru13H19 * 0.0697666 + ru23H19 * 0.0 + ru33H19 * 0.00246215 ) ); prm u22H19 = 30.9386 * ( 0.0 * ( ru11H19 * 0.0 + ru12H19 * 0.179783 + ru13H19 * 0.0 ) + 0.179783 * ( ru12H19 * 0.0 + ru22H19 * 0.179783 + ru23H19 * 0.0 ) + 0.0 * ( ru13H19 * 0.0 + ru23H19 * 0.179783 + ru33H19 * 0.0 ) ); prm u33H19 = 72.6728 * ( 0.0 * ( ru11H19 * 0.0 + ru12H19 * 0.0 + ru13H19 * 0.117304 ) + 0.0 * ( ru12H19 * 0.0 + ru22H19 * 0.0 + ru23H19 * 0.117304 ) + 0.117304 * ( ru13H19 * 0.0 + ru23H19 * 0.0 + ru33H19 * 0.117304 ) ); prm u23H19 = 47.4173 * ( 0.0 * ( ru11H19 * 0.0 + ru12H19 * 0.0 + ru13H19 * 0.117304 ) + 0.179783 * ( ru12H19 * 0.0 + ru22H19 * 0.0 + ru23H19 * 0.117304 ) + 0.0 * ( ru13H19 * 0.0 + ru23H19 * 0.0 + ru33H19 * 0.117304 ) ); prm u13H19 = 122.115 * ( 0.0697666 * ( ru11H19 * 0.0 + ru12H19 * 0.0 + ru13H19 * 0.117304 ) + 0.0 * ( ru12H19 * 0.0 + ru22H19 * 0.0 + ru23H19 * 0.117304 ) + 0.00246215 * ( ru13H19 * 0.0 + ru23H19 * 0.0 + ru33H19 * 0.117304 ) ); prm u12H19 = 79.6769 * ( 0.0697666 * ( ru11H19 * 0.0 + ru12H19 * 0.179783 + ru13H19 * 0.0 ) + 0.0 * ( ru12H19 * 0.0 + ru22H19 * 0.179783 + ru23H19 * 0.0 ) + 0.00246215 * ( ru13H19 * 0.0 + ru23H19 * 0.179783 + ru33H19 * 0.0 ) ); prm u11H21 = 205.194 * ( 0.0697666 * ( ru11H21 * 0.0697666 + ru12H21 * 0.0 + ru13H21 * 0.00246215 ) + 0.0 * ( ru12H21 * 0.0697666 + ru22H21 * 0.0 + ru23H21 * 0.00246215 ) + 0.00246215 * ( ru13H21 * 0.0697666 + ru23H21 * 0.0 + ru33H21 * 0.00246215 ) ); prm u22H21 = 30.9386 * ( 0.0 * ( ru11H21 * 0.0 + ru12H21 * 0.179783 + ru13H21 * 0.0 ) + 0.179783 * ( ru12H21 * 0.0 + ru22H21 * 0.179783 + ru23H21 * 0.0 ) + 0.0 * ( ru13H21 * 0.0 + ru23H21 * 0.179783 + ru33H21 * 0.0 ) ); prm u33H21 = 72.6728 * ( 0.0 * ( ru11H21 * 0.0 + ru12H21 * 0.0 + ru13H21 * 0.117304 ) + 0.0 * ( ru12H21 * 0.0 + ru22H21 * 0.0 + ru23H21 * 0.117304 ) + 0.117304 * ( ru13H21 * 0.0 + ru23H21 * 0.0 + ru33H21 * 0.117304 ) ); prm u23H21 = 47.4173 * ( 0.0 * ( ru11H21 * 0.0 + ru12H21 * 0.0 + ru13H21 * 0.117304 ) + 0.179783 * ( ru12H21 * 0.0 + ru22H21 * 0.0 + ru23H21 * 0.117304 ) + 0.0 * ( ru13H21 * 0.0 + ru23H21 * 0.0 + ru33H21 * 0.117304 ) ); prm u13H21 = 122.115 * ( 0.0697666 * ( ru11H21 * 0.0 + ru12H21 * 0.0 + ru13H21 * 0.117304 ) + 0.0 * ( ru12H21 * 0.0 + ru22H21 * 0.0 + ru23H21 * 0.117304 ) + 0.00246215 * ( ru13H21 * 0.0 + ru23H21 * 0.0 + ru33H21 * 0.117304 ) ); prm u12H21 = 79.6769 * ( 0.0697666 * ( ru11H21 * 0.0 + ru12H21 * 0.179783 + ru13H21 * 0.0 ) + 0.0 * ( ru12H21 * 0.0 + ru22H21 * 0.179783 + ru23H21 * 0.0 ) + 0.00246215 * ( ru13H21 * 0.0 + ru23H21 * 0.179783 + ru33H21 * 0.0 ) ); prm u11H22 = 205.194 * ( 0.0697666 * ( ru11H22 * 0.0697666 + ru12H22 * 0.0 + ru13H22 * 0.00246215 ) + 0.0 * ( ru12H22 * 0.0697666 + ru22H22 * 0.0 + ru23H22 * 0.00246215 ) + 0.00246215 * ( ru13H22 * 0.0697666 + ru23H22 * 0.0 + ru33H22 * 0.00246215 ) ); prm u22H22 = 30.9386 * ( 0.0 * ( ru11H22 * 0.0 + ru12H22 * 0.179783 + ru13H22 * 0.0 ) + 0.179783 * ( ru12H22 * 0.0 + ru22H22 * 0.179783 + ru23H22 * 0.0 ) + 0.0 * ( ru13H22 * 0.0 + ru23H22 * 0.179783 + ru33H22 * 0.0 ) ); prm u33H22 = 72.6728 * ( 0.0 * ( ru11H22 * 0.0 + ru12H22 * 0.0 + ru13H22 * 0.117304 ) + 0.0 * ( ru12H22 * 0.0 + ru22H22 * 0.0 + ru23H22 * 0.117304 ) + 0.117304 * ( ru13H22 * 0.0 + ru23H22 * 0.0 + ru33H22 * 0.117304 ) ); prm u23H22 = 47.4173 * ( 0.0 * ( ru11H22 * 0.0 + ru12H22 * 0.0 + ru13H22 * 0.117304 ) + 0.179783 * ( ru12H22 * 0.0 + ru22H22 * 0.0 + ru23H22 * 0.117304 ) + 0.0 * ( ru13H22 * 0.0 + ru23H22 * 0.0 + ru33H22 * 0.117304 ) ); prm u13H22 = 122.115 * ( 0.0697666 * ( ru11H22 * 0.0 + ru12H22 * 0.0 + ru13H22 * 0.117304 ) + 0.0 * ( ru12H22 * 0.0 + ru22H22 * 0.0 + ru23H22 * 0.117304 ) + 0.00246215 * ( ru13H22 * 0.0 + ru23H22 * 0.0 + ru33H22 * 0.117304 ) ); prm u12H22 = 79.6769 * ( 0.0697666 * ( ru11H22 * 0.0 + ru12H22 * 0.179783 + ru13H22 * 0.0 ) + 0.0 * ( ru12H22 * 0.0 + ru22H22 * 0.179783 + ru23H22 * 0.0 ) + 0.00246215 * ( ru13H22 * 0.0 + ru23H22 * 0.179783 + ru33H22 * 0.0 ) ); prm u11H23 = 205.194 * ( 0.0697666 * ( ru11H23 * 0.0697666 + ru12H23 * 0.0 + ru13H23 * 0.00246215 ) + 0.0 * ( ru12H23 * 0.0697666 + ru22H23 * 0.0 + ru23H23 * 0.00246215 ) + 0.00246215 * ( ru13H23 * 0.0697666 + ru23H23 * 0.0 + ru33H23 * 0.00246215 ) ); prm u22H23 = 30.9386 * ( 0.0 * ( ru11H23 * 0.0 + ru12H23 * 0.179783 + ru13H23 * 0.0 ) + 0.179783 * ( ru12H23 * 0.0 + ru22H23 * 0.179783 + ru23H23 * 0.0 ) + 0.0 * ( ru13H23 * 0.0 + ru23H23 * 0.179783 + ru33H23 * 0.0 ) ); prm u33H23 = 72.6728 * ( 0.0 * ( ru11H23 * 0.0 + ru12H23 * 0.0 + ru13H23 * 0.117304 ) + 0.0 * ( ru12H23 * 0.0 + ru22H23 * 0.0 + ru23H23 * 0.117304 ) + 0.117304 * ( ru13H23 * 0.0 + ru23H23 * 0.0 + ru33H23 * 0.117304 ) ); prm u23H23 = 47.4173 * ( 0.0 * ( ru11H23 * 0.0 + ru12H23 * 0.0 + ru13H23 * 0.117304 ) + 0.179783 * ( ru12H23 * 0.0 + ru22H23 * 0.0 + ru23H23 * 0.117304 ) + 0.0 * ( ru13H23 * 0.0 + ru23H23 * 0.0 + ru33H23 * 0.117304 ) ); prm u13H23 = 122.115 * ( 0.0697666 * ( ru11H23 * 0.0 + ru12H23 * 0.0 + ru13H23 * 0.117304 ) + 0.0 * ( ru12H23 * 0.0 + ru22H23 * 0.0 + ru23H23 * 0.117304 ) + 0.00246215 * ( ru13H23 * 0.0 + ru23H23 * 0.0 + ru33H23 * 0.117304 ) ); prm u12H23 = 79.6769 * ( 0.0697666 * ( ru11H23 * 0.0 + ru12H23 * 0.179783 + ru13H23 * 0.0 ) + 0.0 * ( ru12H23 * 0.0 + ru22H23 * 0.179783 + ru23H23 * 0.0 ) + 0.00246215 * ( ru13H23 * 0.0 + ru23H23 * 0.179783 + ru33H23 * 0.0 ) ); prm u11H24 = 205.194 * ( 0.0697666 * ( ru11H24 * 0.0697666 + ru12H24 * 0.0 + ru13H24 * 0.00246215 ) + 0.0 * ( ru12H24 * 0.0697666 + ru22H24 * 0.0 + ru23H24 * 0.00246215 ) + 0.00246215 * ( ru13H24 * 0.0697666 + ru23H24 * 0.0 + ru33H24 * 0.00246215 ) ); prm u22H24 = 30.9386 * ( 0.0 * ( ru11H24 * 0.0 + ru12H24 * 0.179783 + ru13H24 * 0.0 ) + 0.179783 * ( ru12H24 * 0.0 + ru22H24 * 0.179783 + ru23H24 * 0.0 ) + 0.0 * ( ru13H24 * 0.0 + ru23H24 * 0.179783 + ru33H24 * 0.0 ) ); prm u33H24 = 72.6728 * ( 0.0 * ( ru11H24 * 0.0 + ru12H24 * 0.0 + ru13H24 * 0.117304 ) + 0.0 * ( ru12H24 * 0.0 + ru22H24 * 0.0 + ru23H24 * 0.117304 ) + 0.117304 * ( ru13H24 * 0.0 + ru23H24 * 0.0 + ru33H24 * 0.117304 ) ); prm u23H24 = 47.4173 * ( 0.0 * ( ru11H24 * 0.0 + ru12H24 * 0.0 + ru13H24 * 0.117304 ) + 0.179783 * ( ru12H24 * 0.0 + ru22H24 * 0.0 + ru23H24 * 0.117304 ) + 0.0 * ( ru13H24 * 0.0 + ru23H24 * 0.0 + ru33H24 * 0.117304 ) ); prm u13H24 = 122.115 * ( 0.0697666 * ( ru11H24 * 0.0 + ru12H24 * 0.0 + ru13H24 * 0.117304 ) + 0.0 * ( ru12H24 * 0.0 + ru22H24 * 0.0 + ru23H24 * 0.117304 ) + 0.00246215 * ( ru13H24 * 0.0 + ru23H24 * 0.0 + ru33H24 * 0.117304 ) ); prm u12H24 = 79.6769 * ( 0.0697666 * ( ru11H24 * 0.0 + ru12H24 * 0.179783 + ru13H24 * 0.0 ) + 0.0 * ( ru12H24 * 0.0 + ru22H24 * 0.179783 + ru23H24 * 0.0 ) + 0.00246215 * ( ru13H24 * 0.0 + ru23H24 * 0.179783 + ru33H24 * 0.0 ) ); prm u11H30 = 205.194 * ( 0.0697666 * ( ru11H30 * 0.0697666 + ru12H30 * 0.0 + ru13H30 * 0.00246215 ) + 0.0 * ( ru12H30 * 0.0697666 + ru22H30 * 0.0 + ru23H30 * 0.00246215 ) + 0.00246215 * ( ru13H30 * 0.0697666 + ru23H30 * 0.0 + ru33H30 * 0.00246215 ) ); prm u22H30 = 30.9386 * ( 0.0 * ( ru11H30 * 0.0 + ru12H30 * 0.179783 + ru13H30 * 0.0 ) + 0.179783 * ( ru12H30 * 0.0 + ru22H30 * 0.179783 + ru23H30 * 0.0 ) + 0.0 * ( ru13H30 * 0.0 + ru23H30 * 0.179783 + ru33H30 * 0.0 ) ); prm u33H30 = 72.6728 * ( 0.0 * ( ru11H30 * 0.0 + ru12H30 * 0.0 + ru13H30 * 0.117304 ) + 0.0 * ( ru12H30 * 0.0 + ru22H30 * 0.0 + ru23H30 * 0.117304 ) + 0.117304 * ( ru13H30 * 0.0 + ru23H30 * 0.0 + ru33H30 * 0.117304 ) ); prm u23H30 = 47.4173 * ( 0.0 * ( ru11H30 * 0.0 + ru12H30 * 0.0 + ru13H30 * 0.117304 ) + 0.179783 * ( ru12H30 * 0.0 + ru22H30 * 0.0 + ru23H30 * 0.117304 ) + 0.0 * ( ru13H30 * 0.0 + ru23H30 * 0.0 + ru33H30 * 0.117304 ) ); prm u13H30 = 122.115 * ( 0.0697666 * ( ru11H30 * 0.0 + ru12H30 * 0.0 + ru13H30 * 0.117304 ) + 0.0 * ( ru12H30 * 0.0 + ru22H30 * 0.0 + ru23H30 * 0.117304 ) + 0.00246215 * ( ru13H30 * 0.0 + ru23H30 * 0.0 + ru33H30 * 0.117304 ) ); prm u12H30 = 79.6769 * ( 0.0697666 * ( ru11H30 * 0.0 + ru12H30 * 0.179783 + ru13H30 * 0.0 ) + 0.0 * ( ru12H30 * 0.0 + ru22H30 * 0.179783 + ru23H30 * 0.0 ) + 0.00246215 * ( ru13H30 * 0.0 + ru23H30 * 0.179783 + ru33H30 * 0.0 ) ); prm u11H31 = 205.194 * ( 0.0697666 * ( ru11H31 * 0.0697666 + ru12H31 * 0.0 + ru13H31 * 0.00246215 ) + 0.0 * ( ru12H31 * 0.0697666 + ru22H31 * 0.0 + ru23H31 * 0.00246215 ) + 0.00246215 * ( ru13H31 * 0.0697666 + ru23H31 * 0.0 + ru33H31 * 0.00246215 ) ); prm u22H31 = 30.9386 * ( 0.0 * ( ru11H31 * 0.0 + ru12H31 * 0.179783 + ru13H31 * 0.0 ) + 0.179783 * ( ru12H31 * 0.0 + ru22H31 * 0.179783 + ru23H31 * 0.0 ) + 0.0 * ( ru13H31 * 0.0 + ru23H31 * 0.179783 + ru33H31 * 0.0 ) ); prm u33H31 = 72.6728 * ( 0.0 * ( ru11H31 * 0.0 + ru12H31 * 0.0 + ru13H31 * 0.117304 ) + 0.0 * ( ru12H31 * 0.0 + ru22H31 * 0.0 + ru23H31 * 0.117304 ) + 0.117304 * ( ru13H31 * 0.0 + ru23H31 * 0.0 + ru33H31 * 0.117304 ) ); prm u23H31 = 47.4173 * ( 0.0 * ( ru11H31 * 0.0 + ru12H31 * 0.0 + ru13H31 * 0.117304 ) + 0.179783 * ( ru12H31 * 0.0 + ru22H31 * 0.0 + ru23H31 * 0.117304 ) + 0.0 * ( ru13H31 * 0.0 + ru23H31 * 0.0 + ru33H31 * 0.117304 ) ); prm u13H31 = 122.115 * ( 0.0697666 * ( ru11H31 * 0.0 + ru12H31 * 0.0 + ru13H31 * 0.117304 ) + 0.0 * ( ru12H31 * 0.0 + ru22H31 * 0.0 + ru23H31 * 0.117304 ) + 0.00246215 * ( ru13H31 * 0.0 + ru23H31 * 0.0 + ru33H31 * 0.117304 ) ); prm u12H31 = 79.6769 * ( 0.0697666 * ( ru11H31 * 0.0 + ru12H31 * 0.179783 + ru13H31 * 0.0 ) + 0.0 * ( ru12H31 * 0.0 + ru22H31 * 0.179783 + ru23H31 * 0.0 ) + 0.00246215 * ( ru13H31 * 0.0 + ru23H31 * 0.179783 + ru33H31 * 0.0 ) ); site C1 x = C01_x; y = C01_y; z = C01_z; occ C 0.5 ADPs_Keep_PD u11=u11C1; u22=u22C1; u33=u33C1; u12=u12C1; u13=u13C1; u23=u23C1; site C5 x = -C01_x; y = -C01_y; z = -C01_z; occ C 0.5 ADPs_Keep_PD u11=u11C1; u22=u22C1; u33=u33C1; u12=u12C1; u13=u13C1; u23=u23C1; site C2 x = C02_x; y = C02_y; z = C02_z; occ C 0.5 ADPs_Keep_PD u11=u11C2; u22=u22C2; u33=u33C2; u12=u12C2; u13=u13C2; u23=u23C2; site C12 x = -C02_x; y = -C02_y; z = -C02_z; occ C 0.5 ADPs_Keep_PD u11=u11C2; u22=u22C2; u33=u33C2; u12=u12C2; u13=u13C2; u23=u23C2; site C3 x = C03_x; y = C03_y; z = C03_z; occ C 0.5 ADPs_Keep_PD u11=u11C3; u22=u22C3; u33=u33C3; u12=u12C3; u13=u13C3; u23=u23C3; site C13 x = -C03_x; y = -C03_y; z = -C03_z; occ C 0.5 ADPs_Keep_PD u11=u11C3; u22=u22C3; u33=u33C3; u12=u12C3; u13=u13C3; u23=u23C3; site H4 x = H04_x; y = H04_y; z = H04_z; occ H 0.5 ADPs_Keep_PD u11=u11H4; u22=u22H4; u33=u33H4; u12=u12H4; u13=u13H4; u23=u23H4; site H14 x = -H04_x; y = -H04_y; z = -H04_z; occ H 0.5 ADPs_Keep_PD u11=u11H4; u22=u22H4; u33=u33H4; u12=u12H4; u13=u13H4; u23=u23H4; site C6 x = C05_x; y = C05_y; z = C05_z; occ C 0.5 ADPs_Keep_PD u11=u11C6; u22=u22C6; u33=u33C6; u12=u12C6; u13=u13C6; u23=u23C6; site C26 x = -C05_x; y = -C05_y; z = -C05_z; occ C 0.5 ADPs_Keep_PD u11=u11C6; u22=u22C6; u33=u33C6; u12=u12C6; u13=u13C6; u23=u23C6; site C7 x = C06_x; y = C06_y; z = C06_z; occ C 0.5 ADPs_Keep_PD u11=u11C7; u22=u22C7; u33=u33C7; u12=u12C7; u13=u13C7; u23=u23C7; site C25 x = -C06_x; y = -C06_y; z = -C06_z; occ C 0.5 ADPs_Keep_PD u11=u11C7; u22=u22C7; u33=u33C7; u12=u12C7; u13=u13C7; u23=u23C7; site H8 x = H07_x; y = H07_y; z = H07_z; occ H 0.5 ADPs_Keep_PD u11=u11H8; u22=u22H8; u33=u33H8; u12=u12H8; u13=u13H8; u23=u23H8; site H27 x = -H07_x; y = -H07_y; z = -H07_z; occ H 0.5 ADPs_Keep_PD u11=u11H8; u22=u22H8; u33=u33H8; u12=u12H8; u13=u13H8; u23=u23H8; site C9 x = C08_x; y = C08_y; z = C08_z; occ C 0.5 ADPs_Keep_PD u11=u11C9; u22=u22C9; u33=u33C9; u12=u12C9; u13=u13C9; u23=u23C9; site C28 x = -C08_x; y = -C08_y; z = -C08_z; occ C 0.5 ADPs_Keep_PD u11=u11C9; u22=u22C9; u33=u33C9; u12=u12C9; u13=u13C9; u23=u23C9; site C10 x = C09_x; y = C09_y; z = C09_z; occ C 0.5 ADPs_Keep_PD u11=u11C10; u22=u22C10; u33=u33C10; u12=u12C10; u13=u13C10; u23=u23C10; site C20 x = -C09_x; y = -C09_y; z = -C09_z; occ C 0.5 ADPs_Keep_PD u11=u11C10; u22=u22C10; u33=u33C10; u12=u12C10; u13=u13C10; u23=u23C10; site H11 x = H10_x; y = H10_y; z = H10_z; occ H 0.5 ADPs_Keep_PD u11=u11H11; u22=u22H11; u33=u33H11; u12=u12H11; u13=u13H11; u23=u23H11; site H29 x = -H10_x; y = -H10_y; z = -H10_z; occ H 0.5 ADPs_Keep_PD u11=u11H11; u22=u22H11; u33=u33H11; u12=u12H11; u13=u13H11; u23=u23H11; site C15 x = C11_x; y = C11_y; z = C11_z; occ C 0.5 ADPs_Keep_PD u11=u11C15; u22=u22C15; u33=u33C15; u12=u12C15; u13=u13C15; u23=u23C15; site C36 x = -C11_x; y = -C11_y; z = -C11_z; occ C 0.5 ADPs_Keep_PD u11=u11C15; u22=u22C15; u33=u33C15; u12=u12C15; u13=u13C15; u23=u23C15; site H16 x = H12_x; y = H12_y; z = H12_z; occ H 0.5 ADPs_Keep_PD u11=u11H16; u22=u22H16; u33=u33H16; u12=u12H16; u13=u13H16; u23=u23H16; site H37 x = -H12_x; y = -H12_y; z = -H12_z; occ H 0.5 ADPs_Keep_PD u11=u11H16; u22=u22H16; u33=u33H16; u12=u12H16; u13=u13H16; u23=u23H16; site H17 x = H13_x; y = H13_y; z = H13_z; occ H 0.5 ADPs_Keep_PD u11=u11H17; u22=u22H17; u33=u33H17; u12=u12H17; u13=u13H17; u23=u23H17; site H38 x = -H13_x; y = -H13_y; z = -H13_z; occ H 0.5 ADPs_Keep_PD u11=u11H17; u22=u22H17; u33=u33H17; u12=u12H17; u13=u13H17; u23=u23H17; site H18 x = H14_x; y = H14_y; z = H14_z; occ H 0.5 ADPs_Keep_PD u11=u11H18; u22=u22H18; u33=u33H18; u12=u12H18; u13=u13H18; u23=u23H18; site H34 x = -H14_x; y = -H14_y; z = -H14_z; occ H 0.5 ADPs_Keep_PD u11=u11H18; u22=u22H18; u33=u33H18; u12=u12H18; u13=u13H18; u23=u23H18; site H19 x = H15_x; y = H15_y; z = H15_z; occ H 0.5 ADPs_Keep_PD u11=u11H19; u22=u22H19; u33=u33H19; u12=u12H19; u13=u13H19; u23=u23H19; site H35 x = -H15_x; y = -H15_y; z = -H15_z; occ H 0.5 ADPs_Keep_PD u11=u11H19; u22=u22H19; u33=u33H19; u12=u12H19; u13=u13H19; u23=u23H19; site H21 x = H16_x; y = H16_y; z = H16_z; occ H 0.5 ADPs_Keep_PD u11=u11H21; u22=u22H21; u33=u33H21; u12=u12H21; u13=u13H21; u23=u23H21; site H39 x = -H16_x; y = -H16_y; z = -H16_z; occ H 0.5 ADPs_Keep_PD u11=u11H21; u22=u22H21; u33=u33H21; u12=u12H21; u13=u13H21; u23=u23H21; site H22 x = H17_x; y = H17_y; z = H17_z; occ H 0.5 ADPs_Keep_PD u11=u11H22; u22=u22H22; u33=u33H22; u12=u12H22; u13=u13H22; u23=u23H22; site H40 x = -H17_x; y = -H17_y; z = -H17_z; occ H 0.5 ADPs_Keep_PD u11=u11H22; u22=u22H22; u33=u33H22; u12=u12H22; u13=u13H22; u23=u23H22; site H23 x = H18_x; y = H18_y; z = H18_z; occ H 0.5 ADPs_Keep_PD u11=u11H23; u22=u22H23; u33=u33H23; u12=u12H23; u13=u13H23; u23=u23H23; site H32 x = -H18_x; y = -H18_y; z = -H18_z; occ H 0.5 ADPs_Keep_PD u11=u11H23; u22=u22H23; u33=u33H23; u12=u12H23; u13=u13H23; u23=u23H23; site H24 x = H19_x; y = H19_y; z = H19_z; occ H 0.5 ADPs_Keep_PD u11=u11H24; u22=u22H24; u33=u33H24; u12=u12H24; u13=u13H24; u23=u23H24; site H33 x = -H19_x; y = -H19_y; z = -H19_z; occ H 0.5 ADPs_Keep_PD u11=u11H24; u22=u22H24; u33=u33H24; u12=u12H24; u13=u13H24; u23=u23H24; site H30 x = H20_x; y = H20_y; z = H20_z; occ H 0.5 ADPs_Keep_PD u11=u11H30; u22=u22H30; u33=u33H30; u12=u12H30; u13=u13H30; u23=u23H30; site H41 x = -H20_x; y = -H20_y; z = -H20_z; occ H 0.5 ADPs_Keep_PD u11=u11H30; u22=u22H30; u33=u33H30; u12=u12H30; u13=u13H30; u23=u23H30; site H31 x = H21_x; y = H21_y; z = H21_z; occ H 0.5 ADPs_Keep_PD u11=u11H31; u22=u22H31; u33=u33H31; u12=u12H31; u13=u13H31; u23=u23H31; site H42 x = -H21_x; y = -H21_y; z = -H21_z; occ H 0.5 ADPs_Keep_PD u11=u11H31; u22=u22H31; u33=u33H31; u12=u12H31; u13=u13H31; u23=u23H31; ' Calculate corrected Cartesian coordinates. See Downs, page 83. prm !drxC1 = 0.5*( (L22+L33)*rxC1 -L12*ryC1 -L13*rzC1 ) ; : 0.00271` prm !dryC1 = 0.5*( -L12*rxC1 + (L11+L33)*ryC1 -L23*rzC1 ) ; : 0.00737` prm !drzC1 = 0.5*( -L13*rxC1 -L23*ryC1 + (L11+L22)*rzC1 ) ; : 0.00693` prm !crxC1 = rxC1 + drxC1 ; : 0.22773` prm !cryC1 = ryC1 + dryC1 ; : 0.49376` prm !crzC1 = rzC1 + drzC1 ; : 0.54434` prm !drxC5 = 0.5*( (L22+L33)*rxC5 -L12*ryC5 -L13*rzC5 ) ; : -0.00271` prm !dryC5 = 0.5*( -L12*rxC5 + (L11+L33)*ryC5 -L23*rzC5 ) ; : -0.00737` prm !drzC5 = 0.5*( -L13*rxC5 -L23*ryC5 + (L11+L22)*rzC5 ) ; : -0.00693` prm !crxC5 = rxC5 + drxC5 ; : -0.22773` prm !cryC5 = ryC5 + dryC5 ; : -0.49376` prm !crzC5 = rzC5 + drzC5 ; : -0.54434` prm !drxC2 = 0.5*( (L22+L33)*rxC2 -L12*ryC2 -L13*rzC2 ) ; : -0.00798` prm !dryC2 = 0.5*( -L12*rxC2 + (L11+L33)*ryC2 -L23*rzC2 ) ; : 0.00690` prm !drzC2 = 0.5*( -L13*rxC2 -L23*ryC2 + (L11+L22)*rzC2 ) ; : 0.02350` prm !crxC2 = rxC2 + drxC2 ; : -0.50954` prm !cryC2 = ryC2 + dryC2 ; : 0.36225` prm !crzC2 = rzC2 + drzC2 ; : 1.88886` prm !drxC12 = 0.5*( (L22+L33)*rxC12 -L12*ryC12 -L13*rzC12 ) ; : 0.00798` prm !dryC12 = 0.5*( -L12*rxC12 + (L11+L33)*ryC12 -L23*rzC12 ) ; : -0.00690` prm !drzC12 = 0.5*( -L13*rxC12 -L23*ryC12 + (L11+L22)*rzC12 ) ; : -0.02350` prm !crxC12 = rxC12 + drxC12 ; : 0.50954` prm !cryC12 = ryC12 + dryC12 ; : -0.36225` prm !crzC12 = rzC12 + drzC12 ; : -1.88886` prm !drxC3 = 0.5*( (L22+L33)*rxC3 -L12*ryC3 -L13*rzC3 ) ; : 0.02133` prm !dryC3 = 0.5*( -L12*rxC3 + (L11+L33)*ryC3 -L23*rzC3 ) ; : 0.01038` prm !drzC3 = 0.5*( -L13*rxC3 -L23*ryC3 + (L11+L22)*rzC3 ) ; : 0.00609` prm !crxC3 = rxC3 + drxC3 ; : 1.76105` prm !cryC3 = ryC3 + dryC3 ; : 0.57708` prm !crzC3 = rzC3 + drzC3 ; : 0.61612` prm !drxC13 = 0.5*( (L22+L33)*rxC13 -L12*ryC13 -L13*rzC13 ) ; : -0.02133` prm !dryC13 = 0.5*( -L12*rxC13 + (L11+L33)*ryC13 -L23*rzC13 ) ; : -0.01038` prm !drzC13 = 0.5*( -L13*rxC13 -L23*ryC13 + (L11+L22)*rzC13 ) ; : -0.00609` prm !crxC13 = rxC13 + drxC13 ; : -1.76105` prm !cryC13 = ryC13 + dryC13 ; : -0.57708` prm !crzC13 = rzC13 + drzC13 ; : -0.61612` prm !drxH4 = 0.5*( (L22+L33)*rxH4 -L12*ryH4 -L13*rzH4 ) ; : -0.00254` prm !dryH4 = 0.5*( -L12*rxH4 + (L11+L33)*ryH4 -L23*rzH4 ) ; : 0.01327` prm !drzH4 = 0.5*( -L13*rxH4 -L23*ryH4 + (L11+L22)*rzH4 ) ; : 0.00216` prm !crxH4 = rxH4 + drxH4 ; : -0.31528` prm !cryH4 = ryH4 + dryH4 ; : 1.07724` prm !crzH4 = rzH4 + drzH4 ; : 0.00997` prm !drxH14 = 0.5*( (L22+L33)*rxH14 -L12*ryH14 -L13*rzH14 ) ; : 0.00254` prm !dryH14 = 0.5*( -L12*rxH14 + (L11+L33)*ryH14 -L23*rzH14 ) ; : -0.01327` prm !drzH14 = 0.5*( -L13*rxH14 -L23*ryH14 + (L11+L22)*rzH14 ) ; : -0.00216` prm !crxH14 = rxH14 + drxH14 ; : 0.31528` prm !cryH14 = ryH14 + dryH14 ; : -1.07724` prm !crzH14 = rzH14 + drzH14 ; : -0.00997` prm !drxC6 = 0.5*( (L22+L33)*rxC6 -L12*ryC6 -L13*rzC6 ) ; : -0.00203` prm !dryC6 = 0.5*( -L12*rxC6 + (L11+L33)*ryC6 -L23*rzC6 ) ; : 0.02287` prm !drzC6 = 0.5*( -L13*rxC6 -L23*ryC6 + (L11+L22)*rzC6 ) ; : 0.03597` prm !crxC6 = rxC6 + drxC6 ; : -0.03405` prm !cryC6 = ryC6 + dryC6 ; : 1.46117` prm !crzC6 = rzC6 + drzC6 ; : 2.84714` prm !drxC26 = 0.5*( (L22+L33)*rxC26 -L12*ryC26 -L13*rzC26 ) ; : 0.00203` prm !dryC26 = 0.5*( -L12*rxC26 + (L11+L33)*ryC26 -L23*rzC26 ) ; : -0.02287` prm !drzC26 = 0.5*( -L13*rxC26 -L23*ryC26 + (L11+L22)*rzC26 ) ; : -0.03597` prm !crxC26 = rxC26 + drxC26 ; : 0.03405` prm !cryC26 = ryC26 + dryC26 ; : -1.46117` prm !crzC26 = rzC26 + drzC26 ; : -2.84714` prm !drxC7 = 0.5*( (L22+L33)*rxC7 -L12*ryC7 -L13*rzC7 ) ; : -0.02602` prm !dryC7 = 0.5*( -L12*rxC7 + (L11+L33)*ryC7 -L23*rzC7 ) ; : 0.00443` prm !drzC7 = 0.5*( -L13*rxC7 -L23*ryC7 + (L11+L22)*rzC7 ) ; : 0.02218` prm !crxC7 = rxC7 + drxC7 ; : -2.01910` prm !cryC7 = ryC7 + dryC7 ; : 0.34173` prm !crzC7 = rzC7 + drzC7 ; : 1.62934` prm !drxC25 = 0.5*( (L22+L33)*rxC25 -L12*ryC25 -L13*rzC25 ) ; : 0.02602` prm !dryC25 = 0.5*( -L12*rxC25 + (L11+L33)*ryC25 -L23*rzC25 ) ; : -0.00443` prm !drzC25 = 0.5*( -L13*rxC25 -L23*ryC25 + (L11+L22)*rzC25 ) ; : -0.02218` prm !crxC25 = rxC25 + drxC25 ; : 2.01910` prm !cryC25 = ryC25 + dryC25 ; : -0.34173` prm !crzC25 = rzC25 + drzC25 ; : -1.62934` prm !drxH8 = 0.5*( (L22+L33)*rxH8 -L12*ryH8 -L13*rzH8 ) ; : -0.00254` prm !dryH8 = 0.5*( -L12*rxH8 + (L11+L33)*ryH8 -L23*rzH8 ) ; : -0.00079` prm !drzH8 = 0.5*( -L13*rxH8 -L23*ryH8 + (L11+L22)*rzH8 ) ; : 0.02588` prm !crxH8 = rxH8 + drxH8 ; : 0.04283` prm !cryH8 = ryH8 + dryH8 ; : -0.34062` prm !crzH8 = rzH8 + drzH8 ; : 2.23767` prm !drxH27 = 0.5*( (L22+L33)*rxH27 -L12*ryH27 -L13*rzH27 ) ; : 0.00254` prm !dryH27 = 0.5*( -L12*rxH27 + (L11+L33)*ryH27 -L23*rzH27 ) ; : 0.00079` prm !drzH27 = 0.5*( -L13*rxH27 -L23*ryH27 + (L11+L22)*rzH27 ) ; : -0.02588` prm !crxH27 = rxH27 + drxH27 ; : -0.04283` prm !cryH27 = ryH27 + dryH27 ; : 0.34062` prm !crzH27 = rzH27 + drzH27 ; : -2.23767` prm !drxC9 = 0.5*( (L22+L33)*rxC9 -L12*ryC9 -L13*rzC9 ) ; : 0.02659` prm !dryC9 = 0.5*( -L12*rxC9 + (L11+L33)*ryC9 -L23*rzC9 ) ; : 0.02580` prm !drzC9 = 0.5*( -L13*rxC9 -L23*ryC9 + (L11+L22)*rzC9 ) ; : 0.01934` prm !crxC9 = rxC9 + drxC9 ; : 2.19041` prm !cryC9 = ryC9 + dryC9 ; : 1.62894` prm !crzC9 = rzC9 + drzC9 ; : 1.64174` prm !drxC28 = 0.5*( (L22+L33)*rxC28 -L12*ryC28 -L13*rzC28 ) ; : -0.02659` prm !dryC28 = 0.5*( -L12*rxC28 + (L11+L33)*ryC28 -L23*rzC28 ) ; : -0.02580` prm !drzC28 = 0.5*( -L13*rxC28 -L23*ryC28 + (L11+L22)*rzC28 ) ; : -0.01934` prm !crxC28 = rxC28 + drxC28 ; : -2.19041` prm !cryC28 = ryC28 + dryC28 ; : -1.62894` prm !crzC28 = rzC28 + drzC28 ; : -1.64174` prm !drxC10 = 0.5*( (L22+L33)*rxC10 -L12*ryC10 -L13*rzC10 ) ; : 0.03213` prm !dryC10 = 0.5*( -L12*rxC10 + (L11+L33)*ryC10 -L23*rzC10 ) ; : 0.01177` prm !drzC10 = 0.5*( -L13*rxC10 -L23*ryC10 + (L11+L22)*rzC10 ) ; : -0.01013` prm !crxC10 = rxC10 + drxC10 ; : 2.50128` prm !cryC10 = ryC10 + dryC10 ; : 0.77914` prm !crzC10 = rzC10 + drzC10 ; : -0.70849` prm !drxC20 = 0.5*( (L22+L33)*rxC20 -L12*ryC20 -L13*rzC20 ) ; : -0.03213` prm !dryC20 = 0.5*( -L12*rxC20 + (L11+L33)*ryC20 -L23*rzC20 ) ; : -0.01177` prm !drzC20 = 0.5*( -L13*rxC20 -L23*ryC20 + (L11+L22)*rzC20 ) ; : 0.01013` prm !crxC20 = rxC20 + drxC20 ; : -2.50128` prm !cryC20 = ryC20 + dryC20 ; : -0.77914` prm !crzC20 = rzC20 + drzC20 ; : 0.70849` prm !drxH11 = 0.5*( (L22+L33)*rxH11 -L12*ryH11 -L13*rzH11 ) ; : 0.02247` prm !dryH11 = 0.5*( -L12*rxH11 + (L11+L33)*ryH11 -L23*rzH11 ) ; : 0.00098` prm !drzH11 = 0.5*( -L13*rxH11 -L23*ryH11 + (L11+L22)*rzH11 ) ; : 0.00991` prm !crxH11 = rxH11 + drxH11 ; : 1.97948` prm !cryH11 = ryH11 + dryH11 ; : -0.24134` prm !crzH11 = rzH11 + drzH11 ; : 1.06785` prm !drxH29 = 0.5*( (L22+L33)*rxH29 -L12*ryH29 -L13*rzH29 ) ; : -0.02247` prm !dryH29 = 0.5*( -L12*rxH29 + (L11+L33)*ryH29 -L23*rzH29 ) ; : -0.00098` prm !drzH29 = 0.5*( -L13*rxH29 -L23*ryH29 + (L11+L22)*rzH29 ) ; : -0.00991` prm !crxH29 = rxH29 + drxH29 ; : -1.97948` prm !cryH29 = ryH29 + dryH29 ; : 0.24134` prm !crzH29 = rzH29 + drzH29 ; : -1.06785` prm !drxC15 = 0.5*( (L22+L33)*rxC15 -L12*ryC15 -L13*rzC15 ) ; : 0.01636` prm !dryC15 = 0.5*( -L12*rxC15 + (L11+L33)*ryC15 -L23*rzC15 ) ; : 0.02603` prm !drzC15 = 0.5*( -L13*rxC15 -L23*ryC15 + (L11+L22)*rzC15 ) ; : 0.03609` prm !crxC15 = rxC15 + drxC15 ; : 1.48757` prm !cryC15 = ryC15 + dryC15 ; : 1.54763` prm !crzC15 = rzC15 + drzC15 ; : 2.99831` prm !drxC36 = 0.5*( (L22+L33)*rxC36 -L12*ryC36 -L13*rzC36 ) ; : -0.01636` prm !dryC36 = 0.5*( -L12*rxC36 + (L11+L33)*ryC36 -L23*rzC36 ) ; : -0.02603` prm !drzC36 = 0.5*( -L13*rxC36 -L23*ryC36 + (L11+L22)*rzC36 ) ; : -0.03609` prm !crxC36 = rxC36 + drxC36 ; : -1.48757` prm !cryC36 = ryC36 + dryC36 ; : -1.54763` prm !crzC36 = rzC36 + drzC36 ; : -2.99831` prm !drxH16 = 0.5*( (L22+L33)*rxH16 -L12*ryH16 -L13*rzH16 ) ; : -0.00624` prm !dryH16 = 0.5*( -L12*rxH16 + (L11+L33)*ryH16 -L23*rzH16 ) ; : 0.03177` prm !drzH16 = 0.5*( -L13*rxH16 -L23*ryH16 + (L11+L22)*rzH16 ) ; : 0.03402` prm !crxH16 = rxH16 + drxH16 ; : -0.48935` prm !cryH16 = ryH16 + dryH16 ; : 2.24565` prm !crzH16 = rzH16 + drzH16 ; : 2.53396` prm !drxH37 = 0.5*( (L22+L33)*rxH37 -L12*ryH37 -L13*rzH37 ) ; : 0.00624` prm !dryH37 = 0.5*( -L12*rxH37 + (L11+L33)*ryH37 -L23*rzH37 ) ; : -0.03177` prm !drzH37 = 0.5*( -L13*rxH37 -L23*ryH37 + (L11+L22)*rzH37 ) ; : -0.03402` prm !crxH37 = rxH37 + drxH37 ; : 0.48935` prm !cryH37 = ryH37 + dryH37 ; : -2.24565` prm !crzH37 = rzH37 + drzH37 ; : -2.53396` prm !drxH17 = 0.5*( (L22+L33)*rxH17 -L12*ryH17 -L13*rzH17 ) ; : -0.00487` prm !dryH17 = 0.5*( -L12*rxH17 + (L11+L33)*ryH17 -L23*rzH17 ) ; : 0.01836` prm !drzH17 = 0.5*( -L13*rxH17 -L23*ryH17 + (L11+L22)*rzH17 ) ; : 0.04536` prm !crxH17 = rxH17 + drxH17 ; : -0.14192` prm !cryH17 = ryH17 + dryH17 ; : 1.01243` prm !crzH17 = rzH17 + drzH17 ; : 3.68956` prm !drxH38 = 0.5*( (L22+L33)*rxH38 -L12*ryH38 -L13*rzH38 ) ; : 0.00487` prm !dryH38 = 0.5*( -L12*rxH38 + (L11+L33)*ryH38 -L23*rzH38 ) ; : -0.01836` prm !drzH38 = 0.5*( -L13*rxH38 -L23*ryH38 + (L11+L22)*rzH38 ) ; : -0.04536` prm !crxH38 = rxH38 + drxH38 ; : 0.14192` prm !cryH38 = ryH38 + dryH38 ; : -1.01243` prm !crzH38 = rzH38 + drzH38 ; : -3.68956` prm !drxH18 = 0.5*( (L22+L33)*rxH18 -L12*ryH18 -L13*rzH18 ) ; : -0.03004` prm !dryH18 = 0.5*( -L12*rxH18 + (L11+L33)*ryH18 -L23*rzH18 ) ; : 0.01504` prm !drzH18 = 0.5*( -L13*rxH18 -L23*ryH18 + (L11+L22)*rzH18 ) ; : 0.02606` prm !crxH18 = rxH18 + drxH18 ; : -2.41818` prm !cryH18 = ryH18 + dryH18 ; : 1.19687` prm !crzH18 = rzH18 + drzH18 ; : 1.80483` prm !drxH34 = 0.5*( (L22+L33)*rxH34 -L12*ryH34 -L13*rzH34 ) ; : 0.03004` prm !dryH34 = 0.5*( -L12*rxH34 + (L11+L33)*ryH34 -L23*rzH34 ) ; : -0.01504` prm !drzH34 = 0.5*( -L13*rxH34 -L23*ryH34 + (L11+L22)*rzH34 ) ; : -0.02606` prm !crxH34 = rxH34 + drxH34 ; : 2.41818` prm !cryH34 = ryH34 + dryH34 ; : -1.19687` prm !crzH34 = rzH34 + drzH34 ; : -1.80483` prm !drxH19 = 0.5*( (L22+L33)*rxH19 -L12*ryH19 -L13*rzH19 ) ; : -0.02648` prm !dryH19 = 0.5*( -L12*rxH19 + (L11+L33)*ryH19 -L23*rzH19 ) ; : 0.00060` prm !drzH19 = 0.5*( -L13*rxH19 -L23*ryH19 + (L11+L22)*rzH19 ) ; : 0.03162` prm !crxH19 = rxH19 + drxH19 ; : -1.93181` prm !cryH19 = ryH19 + dryH19 ; : -0.07378` prm !crzH19 = rzH19 + drzH19 ; : 2.49018` prm !drxH35 = 0.5*( (L22+L33)*rxH35 -L12*ryH35 -L13*rzH35 ) ; : 0.02648` prm !dryH35 = 0.5*( -L12*rxH35 + (L11+L33)*ryH35 -L23*rzH35 ) ; : -0.00060` prm !drzH35 = 0.5*( -L13*rxH35 -L23*ryH35 + (L11+L22)*rzH35 ) ; : -0.03162` prm !crxH35 = rxH35 + drxH35 ; : 1.93181` prm !cryH35 = ryH35 + dryH35 ; : 0.07378` prm !crzH35 = rzH35 + drzH35 ; : -2.49018` prm !drxH21 = 0.5*( (L22+L33)*rxH21 -L12*ryH21 -L13*rzH21 ) ; : 0.03668` prm !dryH21 = 0.5*( -L12*rxH21 + (L11+L33)*ryH21 -L23*rzH21 ) ; : 0.02824` prm !drzH21 = 0.5*( -L13*rxH21 -L23*ryH21 + (L11+L22)*rzH21 ) ; : 0.02328` prm !crxH21 = rxH21 + drxH21 ; : 3.05557` prm !cryH21 = ryH21 + dryH21 ; : 1.68956` prm !crzH21 = rzH21 + drzH21 ; : 2.05361` prm !drxH39 = 0.5*( (L22+L33)*rxH39 -L12*ryH39 -L13*rzH39 ) ; : -0.03668` prm !dryH39 = 0.5*( -L12*rxH39 + (L11+L33)*ryH39 -L23*rzH39 ) ; : -0.02824` prm !drzH39 = 0.5*( -L13*rxH39 -L23*ryH39 + (L11+L22)*rzH39 ) ; : -0.02328` prm !crxH39 = rxH39 + drxH39 ; : -3.05557` prm !cryH39 = ryH39 + dryH39 ; : -1.68956` prm !crzH39 = rzH39 + drzH39 ; : -2.05361` prm !drxH22 = 0.5*( (L22+L33)*rxH22 -L12*ryH22 -L13*rzH22 ) ; : 0.02351` prm !dryH22 = 0.5*( -L12*rxH22 + (L11+L33)*ryH22 -L23*rzH22 ) ; : 0.03595` prm !drzH22 = 0.5*( -L13*rxH22 -L23*ryH22 + (L11+L22)*rzH22 ) ; : 0.01854` prm !crxH22 = rxH22 + drxH22 ; : 1.82977` prm !cryH22 = ryH22 + dryH22 ; : 2.49194` prm !crzH22 = rzH22 + drzH22 ; : 1.42500` prm !drxH40 = 0.5*( (L22+L33)*rxH40 -L12*ryH40 -L13*rzH40 ) ; : -0.02351` prm !dryH40 = 0.5*( -L12*rxH40 + (L11+L33)*ryH40 -L23*rzH40 ) ; : -0.03595` prm !drzH40 = 0.5*( -L13*rxH40 -L23*ryH40 + (L11+L22)*rzH40 ) ; : -0.01854` prm !crxH40 = rxH40 + drxH40 ; : -1.82977` prm !cryH40 = ryH40 + dryH40 ; : -2.49194` prm !crzH40 = rzH40 + drzH40 ; : -1.42500` prm !drxH23 = 0.5*( (L22+L33)*rxH23 -L12*ryH23 -L13*rzH23 ) ; : 0.04362` prm !dryH23 = 0.5*( -L12*rxH23 + (L11+L33)*ryH23 -L23*rzH23 ) ; : 0.01276` prm !drzH23 = 0.5*( -L13*rxH23 -L23*ryH23 + (L11+L22)*rzH23 ) ; : -0.01033` prm !crxH23 = rxH23 + drxH23 ; : 3.45811` prm !cryH23 = ryH23 + dryH23 ; : 0.75638` prm !crzH23 = rzH23 + drzH23 ; : -0.62684` prm !drxH32 = 0.5*( (L22+L33)*rxH32 -L12*ryH32 -L13*rzH32 ) ; : -0.04362` prm !dryH32 = 0.5*( -L12*rxH32 + (L11+L33)*ryH32 -L23*rzH32 ) ; : -0.01276` prm !drzH32 = 0.5*( -L13*rxH32 -L23*ryH32 + (L11+L22)*rzH32 ) ; : 0.01033` prm !crxH32 = rxH32 + drxH32 ; : -3.45811` prm !cryH32 = ryH32 + dryH32 ; : -0.75638` prm !crzH32 = rzH32 + drzH32 ; : 0.62684` prm !drxH24 = 0.5*( (L22+L33)*rxH24 -L12*ryH24 -L13*rzH24 ) ; : 0.02763` prm !dryH24 = 0.5*( -L12*rxH24 + (L11+L33)*ryH24 -L23*rzH24 ) ; : 0.02186` prm !drzH24 = 0.5*( -L13*rxH24 -L23*ryH24 + (L11+L22)*rzH24 ) ; : -0.00863` prm !crxH24 = rxH24 + drxH24 ; : 2.04432` prm !cryH24 = ryH24 + dryH24 ; : 1.62312` prm !crzH24 = rzH24 + drzH24 ; : -0.73750` prm !drxH33 = 0.5*( (L22+L33)*rxH33 -L12*ryH33 -L13*rzH33 ) ; : -0.02763` prm !dryH33 = 0.5*( -L12*rxH33 + (L11+L33)*ryH33 -L23*rzH33 ) ; : -0.02186` prm !drzH33 = 0.5*( -L13*rxH33 -L23*ryH33 + (L11+L22)*rzH33 ) ; : 0.00863` prm !crxH33 = rxH33 + drxH33 ; : -2.04432` prm !cryH33 = ryH33 + dryH33 ; : -1.62312` prm !crzH33 = rzH33 + drzH33 ; : 0.73750` prm !drxH30 = 0.5*( (L22+L33)*rxH30 -L12*ryH30 -L13*rzH30 ) ; : 0.01746` prm !dryH30 = 0.5*( -L12*rxH30 + (L11+L33)*ryH30 -L23*rzH30 ) ; : 0.03373` prm !drzH30 = 0.5*( -L13*rxH30 -L23*ryH30 + (L11+L22)*rzH30 ) ; : 0.04632` prm !crxH30 = rxH30 + drxH30 ; : 1.60816` prm !cryH30 = ryH30 + dryH30 ; : 2.04516` prm !crzH30 = rzH30 + drzH30 ; : 3.81078` prm !drxH41 = 0.5*( (L22+L33)*rxH41 -L12*ryH41 -L13*rzH41 ) ; : -0.01746` prm !dryH41 = 0.5*( -L12*rxH41 + (L11+L33)*ryH41 -L23*rzH41 ) ; : -0.03373` prm !drzH41 = 0.5*( -L13*rxH41 -L23*ryH41 + (L11+L22)*rzH41 ) ; : -0.04632` prm !crxH41 = rxH41 + drxH41 ; : -1.60816` prm !cryH41 = ryH41 + dryH41 ; : -2.04516` prm !crzH41 = rzH41 + drzH41 ; : -3.81078` prm !drxH31 = 0.5*( (L22+L33)*rxH31 -L12*ryH31 -L13*rzH31 ) ; : 0.02119` prm !dryH31 = 0.5*( -L12*rxH31 + (L11+L33)*ryH31 -L23*rzH31 ) ; : 0.02027` prm !drzH31 = 0.5*( -L13*rxH31 -L23*ryH31 + (L11+L22)*rzH31 ) ; : 0.04140` prm !crxH31 = rxH31 + drxH31 ; : 1.99849` prm !cryH31 = ryH31 + dryH31 ; : 0.97441` prm !crzH31 = rzH31 + drzH31 ; : 3.57396` prm !drxH42 = 0.5*( (L22+L33)*rxH42 -L12*ryH42 -L13*rzH42 ) ; : -0.02119` prm !dryH42 = 0.5*( -L12*rxH42 + (L11+L33)*ryH42 -L23*rzH42 ) ; : -0.02027` prm !drzH42 = 0.5*( -L13*rxH42 -L23*ryH42 + (L11+L22)*rzH42 ) ; : -0.04140` prm !crxH42 = rxH42 + drxH42 ; : -1.99849` prm !cryH42 = ryH42 + dryH42 ; : -0.97441` prm !crzH42 = rzH42 + drzH42 ; : -3.57396` ' Calculate current bond lengths. prm !curr_dist_C1_C2 = Sqrt( (rxC1-rxC2)^2 + (ryC1-ryC2)^2 + (rzC1-rzC2)^2 ); : 1.51939` prm !curr_dist_C1_C3 = Sqrt( (rxC1-rxC3)^2 + (ryC1-ryC3)^2 + (rzC1-rzC3)^2 ); : 1.51856` prm !curr_dist_C1_C5 = Sqrt( (rxC1-rxC5)^2 + (ryC1-ryC5)^2 + (rzC1-rzC5)^2 ); : 1.51792` prm !curr_dist_C2_C6 = Sqrt( (rxC2-rxC6)^2 + (ryC2-ryC6)^2 + (rzC2-rzC6)^2 ); : 1.51255` prm !curr_dist_C2_C7 = Sqrt( (rxC2-rxC7)^2 + (ryC2-ryC7)^2 + (rzC2-rzC7)^2 ); : 1.51382` prm !curr_dist_C3_C9 = Sqrt( (rxC3-rxC9)^2 + (ryC3-ryC9)^2 + (rzC3-rzC9)^2 ); : 1.50963` prm !curr_dist_C3_C10 = Sqrt( (rxC3-rxC10)^2 + (ryC3-ryC10)^2 + (rzC3-rzC10)^2 ); : 1.51136` prm !curr_dist_C5_C12 = Sqrt( (rxC5-rxC12)^2 + (ryC5-ryC12)^2 + (rzC5-rzC12)^2 ); : 1.51939` prm !curr_dist_C5_C13 = Sqrt( (rxC5-rxC13)^2 + (ryC5-ryC13)^2 + (rzC5-rzC13)^2 ); : 1.51856` prm !curr_dist_C6_C15 = Sqrt( (rxC6-rxC15)^2 + (ryC6-ryC15)^2 + (rzC6-rzC15)^2 ); : 1.51310` prm !curr_dist_C7_C20 = Sqrt( (rxC7-rxC20)^2 + (ryC7-ryC20)^2 + (rzC7-rzC20)^2 ); : 1.50760` prm !curr_dist_C9_C15 = Sqrt( (rxC9-rxC15)^2 + (ryC9-ryC15)^2 + (rzC9-rzC15)^2 ); : 1.51046` prm !curr_dist_C10_C25 = Sqrt( (rxC10-rxC25)^2 + (ryC10-ryC25)^2 + (rzC10-rzC25)^2 ); : 1.50760` prm !curr_dist_C12_C25 = Sqrt( (rxC12-rxC25)^2 + (ryC12-ryC25)^2 + (rzC12-rzC25)^2 ); : 1.51382` prm !curr_dist_C12_C26 = Sqrt( (rxC12-rxC26)^2 + (ryC12-ryC26)^2 + (rzC12-rzC26)^2 ); : 1.51255` prm !curr_dist_C13_C20 = Sqrt( (rxC13-rxC20)^2 + (ryC13-ryC20)^2 + (rzC13-rzC20)^2 ); : 1.51136` prm !curr_dist_C13_C28 = Sqrt( (rxC13-rxC28)^2 + (ryC13-ryC28)^2 + (rzC13-rzC28)^2 ); : 1.50963` prm !curr_dist_C26_C36 = Sqrt( (rxC26-rxC36)^2 + (ryC26-ryC36)^2 + (rzC26-rzC36)^2 ); : 1.51310` prm !curr_dist_C28_C36 = Sqrt( (rxC28-rxC36)^2 + (ryC28-ryC36)^2 + (rzC28-rzC36)^2 ); : 1.51046` prm !curr_dist_C1_H4 = Sqrt( (rxC1-rxH4)^2 + (ryC1-ryH4)^2 + (rzC1-rzH4)^2 ); : 0.95039` prm !curr_dist_C2_H8 = Sqrt( (rxC2-rxH8)^2 + (ryC2-ryH8)^2 + (rzC2-rzH8)^2 ); : 0.94996` prm !curr_dist_C3_H11 = Sqrt( (rxC3-rxH11)^2 + (ryC3-ryH11)^2 + (rzC3-rzH11)^2 ); : 0.94993` prm !curr_dist_C5_H14 = Sqrt( (rxC5-rxH14)^2 + (ryC5-ryH14)^2 + (rzC5-rzH14)^2 ); : 0.95039` prm !curr_dist_C6_H16 = Sqrt( (rxC6-rxH16)^2 + (ryC6-ryH16)^2 + (rzC6-rzH16)^2 ); : 0.94967` prm !curr_dist_C6_H17 = Sqrt( (rxC6-rxH17)^2 + (ryC6-ryH17)^2 + (rzC6-rzH17)^2 ); : 0.94990` prm !curr_dist_C7_H18 = Sqrt( (rxC7-rxH18)^2 + (ryC7-ryH18)^2 + (rzC7-rzH18)^2 ); : 0.94802` prm !curr_dist_C7_H19 = Sqrt( (rxC7-rxH19)^2 + (ryC7-ryH19)^2 + (rzC7-rzH19)^2 ); : 0.94977` prm !curr_dist_C9_H21 = Sqrt( (rxC9-rxH21)^2 + (ryC9-ryH21)^2 + (rzC9-rzH21)^2 ); : 0.94918` prm !curr_dist_C9_H22 = Sqrt( (rxC9-rxH22)^2 + (ryC9-ryH22)^2 + (rzC9-rzH22)^2 ); : 0.94964` prm !curr_dist_C10_H23 = Sqrt( (rxC10-rxH23)^2 + (ryC10-ryH23)^2 + (rzC10-rzH23)^2 ); : 0.94918` prm !curr_dist_C10_H24 = Sqrt( (rxC10-rxH24)^2 + (ryC10-ryH24)^2 + (rzC10-rzH24)^2 ); : 0.94923` prm !curr_dist_C12_H27 = Sqrt( (rxC12-rxH27)^2 + (ryC12-ryH27)^2 + (rzC12-rzH27)^2 ); : 0.94996` prm !curr_dist_C13_H29 = Sqrt( (rxC13-rxH29)^2 + (ryC13-ryH29)^2 + (rzC13-rzH29)^2 ); : 0.94993` prm !curr_dist_C15_H30 = Sqrt( (rxC15-rxH30)^2 + (ryC15-ryH30)^2 + (rzC15-rzH30)^2 ); : 0.94752` prm !curr_dist_C15_H31 = Sqrt( (rxC15-rxH31)^2 + (ryC15-ryH31)^2 + (rzC15-rzH31)^2 ); : 0.95049` prm !curr_dist_C20_H32 = Sqrt( (rxC20-rxH32)^2 + (ryC20-ryH32)^2 + (rzC20-rzH32)^2 ); : 0.94918` prm !curr_dist_C20_H33 = Sqrt( (rxC20-rxH33)^2 + (ryC20-ryH33)^2 + (rzC20-rzH33)^2 ); : 0.94923` prm !curr_dist_C25_H34 = Sqrt( (rxC25-rxH34)^2 + (ryC25-ryH34)^2 + (rzC25-rzH34)^2 ); : 0.94802` prm !curr_dist_C25_H35 = Sqrt( (rxC25-rxH35)^2 + (ryC25-ryH35)^2 + (rzC25-rzH35)^2 ); : 0.94977` prm !curr_dist_C26_H37 = Sqrt( (rxC26-rxH37)^2 + (ryC26-ryH37)^2 + (rzC26-rzH37)^2 ); : 0.94967` prm !curr_dist_C26_H38 = Sqrt( (rxC26-rxH38)^2 + (ryC26-ryH38)^2 + (rzC26-rzH38)^2 ); : 0.94990` prm !curr_dist_C28_H39 = Sqrt( (rxC28-rxH39)^2 + (ryC28-ryH39)^2 + (rzC28-rzH39)^2 ); : 0.94918` prm !curr_dist_C28_H40 = Sqrt( (rxC28-rxH40)^2 + (ryC28-ryH40)^2 + (rzC28-rzH40)^2 ); : 0.94964` prm !curr_dist_C36_H41 = Sqrt( (rxC36-rxH41)^2 + (ryC36-ryH41)^2 + (rzC36-rzH41)^2 ); : 0.94752` prm !curr_dist_C36_H42 = Sqrt( (rxC36-rxH42)^2 + (ryC36-ryH42)^2 + (rzC36-rzH42)^2 ); : 0.95049` ' Calculate corrected bond lengths. See Downs, page 83. prm !corr_dist_C1_C2 = Sqrt( (crxC1-crxC2)^2 + (cryC1-cryC2)^2 + (crzC1-crzC2)^2 ); : 1.53903` prm !corr_dist_C1_C3 = Sqrt( (crxC1-crxC3)^2 + (cryC1-cryC3)^2 + (crzC1-crzC3)^2 ); : 1.53725` prm !corr_dist_C1_C5 = Sqrt( (crxC1-crxC5)^2 + (cryC1-cryC5)^2 + (crzC1-crzC5)^2 ); : 1.53879` prm !corr_dist_C2_C6 = Sqrt( (crxC2-crxC6)^2 + (cryC2-cryC6)^2 + (crzC2-crzC6)^2 ); : 1.53363` prm !corr_dist_C2_C7 = Sqrt( (crxC2-crxC7)^2 + (cryC2-cryC7)^2 + (crzC2-crzC7)^2 ); : 1.53184` prm !corr_dist_C3_C9 = Sqrt( (crxC3-crxC9)^2 + (cryC3-cryC9)^2 + (crzC3-crzC9)^2 ); : 1.53058` prm !corr_dist_C3_C10 = Sqrt( (crxC3-crxC10)^2 + (cryC3-cryC10)^2 + (crzC3-crzC10)^2 ); : 1.53080` prm !corr_dist_C5_C12 = Sqrt( (crxC5-crxC12)^2 + (cryC5-cryC12)^2 + (crzC5-crzC12)^2 ); : 1.53903` prm !corr_dist_C5_C13 = Sqrt( (crxC5-crxC13)^2 + (cryC5-cryC13)^2 + (crzC5-crzC13)^2 ); : 1.53725` prm !corr_dist_C6_C15 = Sqrt( (crxC6-crxC15)^2 + (cryC6-cryC15)^2 + (crzC6-crzC15)^2 ); : 1.53155` prm !corr_dist_C7_C20 = Sqrt( (crxC7-crxC20)^2 + (cryC7-cryC20)^2 + (crzC7-crzC20)^2 ); : 1.52866` prm !corr_dist_C9_C15 = Sqrt( (crxC9-crxC15)^2 + (cryC9-cryC15)^2 + (crzC9-crzC15)^2 ); : 1.53000` prm !corr_dist_C10_C25 = Sqrt( (crxC10-crxC25)^2 + (cryC10-cryC25)^2 + (crzC10-crzC25)^2 ); : 1.52866` prm !corr_dist_C12_C25 = Sqrt( (crxC12-crxC25)^2 + (cryC12-cryC25)^2 + (crzC12-crzC25)^2 ); : 1.53184` prm !corr_dist_C12_C26 = Sqrt( (crxC12-crxC26)^2 + (cryC12-cryC26)^2 + (crzC12-crzC26)^2 ); : 1.53363` prm !corr_dist_C13_C20 = Sqrt( (crxC13-crxC20)^2 + (cryC13-cryC20)^2 + (crzC13-crzC20)^2 ); : 1.53080` prm !corr_dist_C13_C28 = Sqrt( (crxC13-crxC28)^2 + (cryC13-cryC28)^2 + (crzC13-crzC28)^2 ); : 1.53058` prm !corr_dist_C26_C36 = Sqrt( (crxC26-crxC36)^2 + (cryC26-cryC36)^2 + (crzC26-crzC36)^2 ); : 1.53155` prm !corr_dist_C28_C36 = Sqrt( (crxC28-crxC36)^2 + (cryC28-cryC36)^2 + (crzC28-crzC36)^2 ); : 1.53000` prm !corr_dist_C1_H4 = Sqrt( (crxC1-crxH4)^2 + (cryC1-cryH4)^2 + (crzC1-crzH4)^2 ); : 0.95961` prm !corr_dist_C2_H8 = Sqrt( (crxC2-crxH8)^2 + (cryC2-cryH8)^2 + (crzC2-crzH8)^2 ); : 0.95959` prm !corr_dist_C3_H11 = Sqrt( (crxC3-crxH11)^2 + (cryC3-cryH11)^2 + (crzC3-crzH11)^2 ); : 0.95999` prm !corr_dist_C5_H14 = Sqrt( (crxC5-crxH14)^2 + (cryC5-cryH14)^2 + (crzC5-crzH14)^2 ); : 0.95961` prm !corr_dist_C6_H16 = Sqrt( (crxC6-crxH16)^2 + (cryC6-cryH16)^2 + (crzC6-crzH16)^2 ); : 0.95958` prm !corr_dist_C6_H17 = Sqrt( (crxC6-crxH17)^2 + (cryC6-cryH17)^2 + (crzC6-crzH17)^2 ); : 0.96056` prm !corr_dist_C7_H18 = Sqrt( (crxC7-crxH18)^2 + (cryC7-cryH18)^2 + (crzC7-crzH18)^2 ); : 0.95986` prm !corr_dist_C7_H19 = Sqrt( (crxC7-crxH19)^2 + (cryC7-cryH19)^2 + (crzC7-crzH19)^2 ); : 0.95984` prm !corr_dist_C9_H21 = Sqrt( (crxC9-crxH21)^2 + (cryC9-cryH21)^2 + (crzC9-crzH21)^2 ); : 0.96011` prm !corr_dist_C9_H22 = Sqrt( (crxC9-crxH22)^2 + (cryC9-cryH22)^2 + (crzC9-crzH22)^2 ); : 0.96011` prm !corr_dist_C10_H23 = Sqrt( (crxC10-crxH23)^2 + (cryC10-cryH23)^2 + (crzC10-crzH23)^2 ); : 0.96058` prm !corr_dist_C10_H24 = Sqrt( (crxC10-crxH24)^2 + (cryC10-cryH24)^2 + (crzC10-crzH24)^2 ); : 0.96019` prm !corr_dist_C12_H27 = Sqrt( (crxC12-crxH27)^2 + (cryC12-cryH27)^2 + (crzC12-crzH27)^2 ); : 0.95959` prm !corr_dist_C13_H29 = Sqrt( (crxC13-crxH29)^2 + (cryC13-cryH29)^2 + (crzC13-crzH29)^2 ); : 0.95999` prm !corr_dist_C15_H30 = Sqrt( (crxC15-crxH30)^2 + (cryC15-cryH30)^2 + (crzC15-crzH30)^2 ); : 0.96031` prm !corr_dist_C15_H31 = Sqrt( (crxC15-crxH31)^2 + (cryC15-cryH31)^2 + (crzC15-crzH31)^2 ); : 0.95968` prm !corr_dist_C20_H32 = Sqrt( (crxC20-crxH32)^2 + (cryC20-cryH32)^2 + (crzC20-crzH32)^2 ); : 0.96058` prm !corr_dist_C20_H33 = Sqrt( (crxC20-crxH33)^2 + (cryC20-cryH33)^2 + (crzC20-crzH33)^2 ); : 0.96019` prm !corr_dist_C25_H34 = Sqrt( (crxC25-crxH34)^2 + (cryC25-cryH34)^2 + (crzC25-crzH34)^2 ); : 0.95986` prm !corr_dist_C25_H35 = Sqrt( (crxC25-crxH35)^2 + (cryC25-cryH35)^2 + (crzC25-crzH35)^2 ); : 0.95984` prm !corr_dist_C26_H37 = Sqrt( (crxC26-crxH37)^2 + (cryC26-cryH37)^2 + (crzC26-crzH37)^2 ); : 0.95958` prm !corr_dist_C26_H38 = Sqrt( (crxC26-crxH38)^2 + (cryC26-cryH38)^2 + (crzC26-crzH38)^2 ); : 0.96056` prm !corr_dist_C28_H39 = Sqrt( (crxC28-crxH39)^2 + (cryC28-cryH39)^2 + (crzC28-crzH39)^2 ); : 0.96011` prm !corr_dist_C28_H40 = Sqrt( (crxC28-crxH40)^2 + (cryC28-cryH40)^2 + (crzC28-crzH40)^2 ); : 0.96011` prm !corr_dist_C36_H41 = Sqrt( (crxC36-crxH41)^2 + (cryC36-cryH41)^2 + (crzC36-crzH41)^2 ); : 0.96031` prm !corr_dist_C36_H42 = Sqrt( (crxC36-crxH42)^2 + (cryC36-cryH42)^2 + (crzC36-crzH42)^2 ); : 0.95968` prm !bond_weight 1 ' Restrain the corrected bond lengths. Angle_Distance_Restrain( corr_dist_C1_C2 , 1.54055 , 1.53903`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C1_C3 , 1.53784 , 1.53725`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C1_C5 , 1.53848 , 1.53879`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C2_C6 , 1.53374 , 1.53363`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C2_C7 , 1.5323 , 1.53184`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C3_C9 , 1.53118 , 1.53058`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C3_C10 , 1.53018 , 1.53080`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C5_C12 , 1.54055 , 1.53903`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C5_C13 , 1.53784 , 1.53725`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C6_C15 , 1.53105 , 1.53155`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C7_C20 , 1.52821 , 1.52866`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C9_C15 , 1.5297 , 1.53000`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C10_C25 , 1.5282 , 1.52866`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C12_C25 , 1.5323 , 1.53184`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C12_C26 , 1.53374 , 1.53363`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C13_C20 , 1.53018 , 1.53080`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C13_C28 , 1.53118 , 1.53058`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C26_C36 , 1.53105 , 1.53155`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C28_C36 , 1.5297 , 1.53000`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C1_H4 , 0.96 , 0.95961`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C2_H8 , 0.96 , 0.95959`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C3_H11 , 0.96 , 0.95999`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C5_H14 , 0.96 , 0.95961`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C6_H16 , 0.96 , 0.95958`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C6_H17 , 0.96 , 0.96056`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C7_H18 , 0.96 , 0.95986`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C7_H19 , 0.96 , 0.95984`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C9_H21 , 0.96 , 0.96011`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C9_H22 , 0.96 , 0.96011`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C10_H23 , 0.96 , 0.96058`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C10_H24 , 0.96 , 0.96019`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C12_H27 , 0.96 , 0.95959`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C13_H29 , 0.96 , 0.95999`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C15_H30 , 0.96 , 0.96031`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C15_H31 , 0.96 , 0.95968`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C20_H32 , 0.96 , 0.96058`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C20_H33 , 0.96 , 0.96019`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C25_H34 , 0.96 , 0.95986`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C25_H35 , 0.96 , 0.95984`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C26_H37 , 0.96 , 0.95958`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C26_H38 , 0.96 , 0.96056`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C28_H39 , 0.96 , 0.96011`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C28_H40 , 0.96 , 0.96011`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C36_H41 , 0.96 , 0.96031`, 0, bond_weight ) Angle_Distance_Restrain( corr_dist_C36_H42 , 0.96 , 0.95968`, 0, bond_weight ) ' Calculate corrected valence angles. prm !diff_x_C2_C1 = crxC2 - crxC1; : -0.73728` prm !diff_y_C2_C1 = cryC2 - cryC1; : -0.13151` prm !diff_z_C2_C1 = crzC2 - crzC1; : 1.34452` prm !diff_x_C3_C1 = crxC3 - crxC1; : 1.53332` prm !diff_y_C3_C1 = cryC3 - cryC1; : 0.08332` prm !diff_z_C3_C1 = crzC3 - crzC1; : 0.07178` prm !corr_ang_C2_C1_C3 = Rad * ArcCos( (diff_x_C2_C1 * diff_x_C3_C1 + diff_y_C2_C1 * diff_y_C3_C1 + diff_z_C2_C1 * diff_z_C3_C1 ) / (Sqrt(diff_x_C2_C1^2+diff_y_C2_C1^2+diff_z_C2_C1^2) * Sqrt(diff_x_C3_C1^2+diff_y_C3_C1^2+diff_z_C3_C1^2)) ); : 116.21015` prm !diff_x_C2_C1 = crxC2 - crxC1; : -0.73728` prm !diff_y_C2_C1 = cryC2 - cryC1; : -0.13151` prm !diff_z_C2_C1 = crzC2 - crzC1; : 1.34452` prm !diff_x_C5_C1 = crxC5 - crxC1; : -0.45547` prm !diff_y_C5_C1 = cryC5 - cryC1; : -0.98752` prm !diff_z_C5_C1 = crzC5 - crzC1; : -1.08867` prm !corr_ang_C2_C1_C5 = Rad * ArcCos( (diff_x_C2_C1 * diff_x_C5_C1 + diff_y_C2_C1 * diff_y_C5_C1 + diff_z_C2_C1 * diff_z_C5_C1 ) / (Sqrt(diff_x_C2_C1^2+diff_y_C2_C1^2+diff_z_C2_C1^2) * Sqrt(diff_x_C5_C1^2+diff_y_C5_C1^2+diff_z_C5_C1^2)) ); : 114.92553` prm !diff_x_C3_C1 = crxC3 - crxC1; : 1.53332` prm !diff_y_C3_C1 = cryC3 - cryC1; : 0.08332` prm !diff_z_C3_C1 = crzC3 - crzC1; : 0.07178` prm !diff_x_C5_C1 = crxC5 - crxC1; : -0.45547` prm !diff_y_C5_C1 = cryC5 - cryC1; : -0.98752` prm !diff_z_C5_C1 = crzC5 - crzC1; : -1.08867` prm !corr_ang_C3_C1_C5 = Rad * ArcCos( (diff_x_C3_C1 * diff_x_C5_C1 + diff_y_C3_C1 * diff_y_C5_C1 + diff_z_C3_C1 * diff_z_C5_C1 ) / (Sqrt(diff_x_C3_C1^2+diff_y_C3_C1^2+diff_z_C3_C1^2) * Sqrt(diff_x_C5_C1^2+diff_y_C5_C1^2+diff_z_C5_C1^2)) ); : 111.28771` prm !diff_x_C1_C2 = crxC1 - crxC2; : 0.73728` prm !diff_y_C1_C2 = cryC1 - cryC2; : 0.13151` prm !diff_z_C1_C2 = crzC1 - crzC2; : -1.34452` prm !diff_x_C6_C2 = crxC6 - crxC2; : 0.47549` prm !diff_y_C6_C2 = cryC6 - cryC2; : 1.09892` prm !diff_z_C6_C2 = crzC6 - crzC2; : 0.95828` prm !corr_ang_C1_C2_C6 = Rad * ArcCos( (diff_x_C1_C2 * diff_x_C6_C2 + diff_y_C1_C2 * diff_y_C6_C2 + diff_z_C1_C2 * diff_z_C6_C2 ) / (Sqrt(diff_x_C1_C2^2+diff_y_C1_C2^2+diff_z_C1_C2^2) * Sqrt(diff_x_C6_C2^2+diff_y_C6_C2^2+diff_z_C6_C2^2)) ); : 109.64067` prm !diff_x_C1_C2 = crxC1 - crxC2; : 0.73728` prm !diff_y_C1_C2 = cryC1 - cryC2; : 0.13151` prm !diff_z_C1_C2 = crzC1 - crzC2; : -1.34452` prm !diff_x_C7_C2 = crxC7 - crxC2; : -1.50956` prm !diff_y_C7_C2 = cryC7 - cryC2; : -0.02053` prm !diff_z_C7_C2 = crzC7 - crzC2; : -0.25951` prm !corr_ang_C1_C2_C7 = Rad * ArcCos( (diff_x_C1_C2 * diff_x_C7_C2 + diff_y_C1_C2 * diff_y_C7_C2 + diff_z_C1_C2 * diff_z_C7_C2 ) / (Sqrt(diff_x_C1_C2^2+diff_y_C1_C2^2+diff_z_C1_C2^2) * Sqrt(diff_x_C7_C2^2+diff_y_C7_C2^2+diff_z_C7_C2^2)) ); : 108.97936` prm !diff_x_C6_C2 = crxC6 - crxC2; : 0.47549` prm !diff_y_C6_C2 = cryC6 - cryC2; : 1.09892` prm !diff_z_C6_C2 = crzC6 - crzC2; : 0.95828` prm !diff_x_C7_C2 = crxC7 - crxC2; : -1.50956` prm !diff_y_C7_C2 = cryC7 - cryC2; : -0.02053` prm !diff_z_C7_C2 = crzC7 - crzC2; : -0.25951` prm !corr_ang_C6_C2_C7 = Rad * ArcCos( (diff_x_C6_C2 * diff_x_C7_C2 + diff_y_C6_C2 * diff_y_C7_C2 + diff_z_C6_C2 * diff_z_C7_C2 ) / (Sqrt(diff_x_C6_C2^2+diff_y_C6_C2^2+diff_z_C6_C2^2) * Sqrt(diff_x_C7_C2^2+diff_y_C7_C2^2+diff_z_C7_C2^2)) ); : 114.89725` prm !diff_x_C1_C3 = crxC1 - crxC3; : -1.53332` prm !diff_y_C1_C3 = cryC1 - cryC3; : -0.08332` prm !diff_z_C1_C3 = crzC1 - crzC3; : -0.07178` prm !diff_x_C9_C3 = crxC9 - crxC3; : 0.42937` prm !diff_y_C9_C3 = cryC9 - cryC3; : 1.05186` prm !diff_z_C9_C3 = crzC9 - crzC3; : 1.02563` prm !corr_ang_C1_C3_C9 = Rad * ArcCos( (diff_x_C1_C3 * diff_x_C9_C3 + diff_y_C1_C3 * diff_y_C9_C3 + diff_z_C1_C3 * diff_z_C9_C3 ) / (Sqrt(diff_x_C1_C3^2+diff_y_C1_C3^2+diff_z_C1_C3^2) * Sqrt(diff_x_C9_C3^2+diff_y_C9_C3^2+diff_z_C9_C3^2)) ); : 110.38609` prm !diff_x_C1_C3 = crxC1 - crxC3; : -1.53332` prm !diff_y_C1_C3 = cryC1 - cryC3; : -0.08332` prm !diff_z_C1_C3 = crzC1 - crzC3; : -0.07178` prm !diff_x_C10_C3 = crxC10 - crxC3; : 0.74023` prm !diff_y_C10_C3 = cryC10 - cryC3; : 0.20205` prm !diff_z_C10_C3 = crzC10 - crzC3; : -1.32460` prm !corr_ang_C1_C3_C10 = Rad * ArcCos( (diff_x_C1_C3 * diff_x_C10_C3 + diff_y_C1_C3 * diff_y_C10_C3 + diff_z_C1_C3 * diff_z_C10_C3 ) / (Sqrt(diff_x_C1_C3^2+diff_y_C1_C3^2+diff_z_C1_C3^2) * Sqrt(diff_x_C10_C3^2+diff_y_C10_C3^2+diff_z_C10_C3^2)) ); : 116.68397` prm !diff_x_C9_C3 = crxC9 - crxC3; : 0.42937` prm !diff_y_C9_C3 = cryC9 - cryC3; : 1.05186` prm !diff_z_C9_C3 = crzC9 - crzC3; : 1.02563` prm !diff_x_C10_C3 = crxC10 - crxC3; : 0.74023` prm !diff_y_C10_C3 = cryC10 - cryC3; : 0.20205` prm !diff_z_C10_C3 = crzC10 - crzC3; : -1.32460` prm !corr_ang_C9_C3_C10 = Rad * ArcCos( (diff_x_C9_C3 * diff_x_C10_C3 + diff_y_C9_C3 * diff_y_C10_C3 + diff_z_C9_C3 * diff_z_C10_C3 ) / (Sqrt(diff_x_C9_C3^2+diff_y_C9_C3^2+diff_z_C9_C3^2) * Sqrt(diff_x_C10_C3^2+diff_y_C10_C3^2+diff_z_C10_C3^2)) ); : 110.69983` prm !diff_x_C1_C5 = crxC1 - crxC5; : 0.45547` prm !diff_y_C1_C5 = cryC1 - cryC5; : 0.98752` prm !diff_z_C1_C5 = crzC1 - crzC5; : 1.08867` prm !diff_x_C12_C5 = crxC12 - crxC5; : 0.73728` prm !diff_y_C12_C5 = cryC12 - cryC5; : 0.13151` prm !diff_z_C12_C5 = crzC12 - crzC5; : -1.34452` prm !corr_ang_C1_C5_C12 = Rad * ArcCos( (diff_x_C1_C5 * diff_x_C12_C5 + diff_y_C1_C5 * diff_y_C12_C5 + diff_z_C1_C5 * diff_z_C12_C5 ) / (Sqrt(diff_x_C1_C5^2+diff_y_C1_C5^2+diff_z_C1_C5^2) * Sqrt(diff_x_C12_C5^2+diff_y_C12_C5^2+diff_z_C12_C5^2)) ); : 114.92553` prm !diff_x_C1_C5 = crxC1 - crxC5; : 0.45547` prm !diff_y_C1_C5 = cryC1 - cryC5; : 0.98752` prm !diff_z_C1_C5 = crzC1 - crzC5; : 1.08867` prm !diff_x_C13_C5 = crxC13 - crxC5; : -1.53332` prm !diff_y_C13_C5 = cryC13 - cryC5; : -0.08332` prm !diff_z_C13_C5 = crzC13 - crzC5; : -0.07178` prm !corr_ang_C1_C5_C13 = Rad * ArcCos( (diff_x_C1_C5 * diff_x_C13_C5 + diff_y_C1_C5 * diff_y_C13_C5 + diff_z_C1_C5 * diff_z_C13_C5 ) / (Sqrt(diff_x_C1_C5^2+diff_y_C1_C5^2+diff_z_C1_C5^2) * Sqrt(diff_x_C13_C5^2+diff_y_C13_C5^2+diff_z_C13_C5^2)) ); : 111.28771` prm !diff_x_C12_C5 = crxC12 - crxC5; : 0.73728` prm !diff_y_C12_C5 = cryC12 - cryC5; : 0.13151` prm !diff_z_C12_C5 = crzC12 - crzC5; : -1.34452` prm !diff_x_C13_C5 = crxC13 - crxC5; : -1.53332` prm !diff_y_C13_C5 = cryC13 - cryC5; : -0.08332` prm !diff_z_C13_C5 = crzC13 - crzC5; : -0.07178` prm !corr_ang_C12_C5_C13 = Rad * ArcCos( (diff_x_C12_C5 * diff_x_C13_C5 + diff_y_C12_C5 * diff_y_C13_C5 + diff_z_C12_C5 * diff_z_C13_C5 ) / (Sqrt(diff_x_C12_C5^2+diff_y_C12_C5^2+diff_z_C12_C5^2) * Sqrt(diff_x_C13_C5^2+diff_y_C13_C5^2+diff_z_C13_C5^2)) ); : 116.21015` prm !diff_x_C2_C6 = crxC2 - crxC6; : -0.47549` prm !diff_y_C2_C6 = cryC2 - cryC6; : -1.09892` prm !diff_z_C2_C6 = crzC2 - crzC6; : -0.95828` prm !diff_x_C15_C6 = crxC15 - crxC6; : 1.52162` prm !diff_y_C15_C6 = cryC15 - cryC6; : 0.08646` prm !diff_z_C15_C6 = crzC15 - crzC6; : 0.15117` prm !corr_ang_C2_C6_C15 = Rad * ArcCos( (diff_x_C2_C6 * diff_x_C15_C6 + diff_y_C2_C6 * diff_y_C15_C6 + diff_z_C2_C6 * diff_z_C15_C6 ) / (Sqrt(diff_x_C2_C6^2+diff_y_C2_C6^2+diff_z_C2_C6^2) * Sqrt(diff_x_C15_C6^2+diff_y_C15_C6^2+diff_z_C15_C6^2)) ); : 114.21487` prm !diff_x_C2_C7 = crxC2 - crxC7; : 1.50956` prm !diff_y_C2_C7 = cryC2 - cryC7; : 0.02053` prm !diff_z_C2_C7 = crzC2 - crzC7; : 0.25951` prm !diff_x_C20_C7 = crxC20 - crxC7; : -0.48217` prm !diff_y_C20_C7 = cryC20 - cryC7; : -1.12086` prm !diff_z_C20_C7 = crzC20 - crzC7; : -0.92085` prm !corr_ang_C2_C7_C20 = Rad * ArcCos( (diff_x_C2_C7 * diff_x_C20_C7 + diff_y_C2_C7 * diff_y_C20_C7 + diff_z_C2_C7 * diff_z_C20_C7 ) / (Sqrt(diff_x_C2_C7^2+diff_y_C2_C7^2+diff_z_C2_C7^2) * Sqrt(diff_x_C20_C7^2+diff_y_C20_C7^2+diff_z_C20_C7^2)) ); : 115.00598` prm !diff_x_C3_C9 = crxC3 - crxC9; : -0.42937` prm !diff_y_C3_C9 = cryC3 - cryC9; : -1.05186` prm !diff_z_C3_C9 = crzC3 - crzC9; : -1.02563` prm !diff_x_C15_C9 = crxC15 - crxC9; : -0.70285` prm !diff_y_C15_C9 = cryC15 - cryC9; : -0.08131` prm !diff_z_C15_C9 = crzC15 - crzC9; : 1.35657` prm !corr_ang_C3_C9_C15 = Rad * ArcCos( (diff_x_C3_C9 * diff_x_C15_C9 + diff_y_C3_C9 * diff_y_C15_C9 + diff_z_C3_C9 * diff_z_C15_C9 ) / (Sqrt(diff_x_C3_C9^2+diff_y_C3_C9^2+diff_z_C3_C9^2) * Sqrt(diff_x_C15_C9^2+diff_y_C15_C9^2+diff_z_C15_C9^2)) ); : 115.38792` prm !diff_x_C3_C10 = crxC3 - crxC10; : -0.74023` prm !diff_y_C3_C10 = cryC3 - cryC10; : -0.20205` prm !diff_z_C3_C10 = crzC3 - crzC10; : 1.32460` prm !diff_x_C25_C10 = crxC25 - crxC10; : -0.48217` prm !diff_y_C25_C10 = cryC25 - cryC10; : -1.12086` prm !diff_z_C25_C10 = crzC25 - crzC10; : -0.92085` prm !corr_ang_C3_C10_C25 = Rad * ArcCos( (diff_x_C3_C10 * diff_x_C25_C10 + diff_y_C3_C10 * diff_y_C25_C10 + diff_z_C3_C10 * diff_z_C25_C10 ) / (Sqrt(diff_x_C3_C10^2+diff_y_C3_C10^2+diff_z_C3_C10^2) * Sqrt(diff_x_C25_C10^2+diff_y_C25_C10^2+diff_z_C25_C10^2)) ); : 105.78013` prm !diff_x_C5_C12 = crxC5 - crxC12; : -0.73728` prm !diff_y_C5_C12 = cryC5 - cryC12; : -0.13151` prm !diff_z_C5_C12 = crzC5 - crzC12; : 1.34452` prm !diff_x_C25_C12 = crxC25 - crxC12; : 1.50956` prm !diff_y_C25_C12 = cryC25 - cryC12; : 0.02053` prm !diff_z_C25_C12 = crzC25 - crzC12; : 0.25951` prm !corr_ang_C5_C12_C25 = Rad * ArcCos( (diff_x_C5_C12 * diff_x_C25_C12 + diff_y_C5_C12 * diff_y_C25_C12 + diff_z_C5_C12 * diff_z_C25_C12 ) / (Sqrt(diff_x_C5_C12^2+diff_y_C5_C12^2+diff_z_C5_C12^2) * Sqrt(diff_x_C25_C12^2+diff_y_C25_C12^2+diff_z_C25_C12^2)) ); : 108.97936` prm !diff_x_C5_C12 = crxC5 - crxC12; : -0.73728` prm !diff_y_C5_C12 = cryC5 - cryC12; : -0.13151` prm !diff_z_C5_C12 = crzC5 - crzC12; : 1.34452` prm !diff_x_C26_C12 = crxC26 - crxC12; : -0.47549` prm !diff_y_C26_C12 = cryC26 - cryC12; : -1.09892` prm !diff_z_C26_C12 = crzC26 - crzC12; : -0.95828` prm !corr_ang_C5_C12_C26 = Rad * ArcCos( (diff_x_C5_C12 * diff_x_C26_C12 + diff_y_C5_C12 * diff_y_C26_C12 + diff_z_C5_C12 * diff_z_C26_C12 ) / (Sqrt(diff_x_C5_C12^2+diff_y_C5_C12^2+diff_z_C5_C12^2) * Sqrt(diff_x_C26_C12^2+diff_y_C26_C12^2+diff_z_C26_C12^2)) ); : 109.64067` prm !diff_x_C25_C12 = crxC25 - crxC12; : 1.50956` prm !diff_y_C25_C12 = cryC25 - cryC12; : 0.02053` prm !diff_z_C25_C12 = crzC25 - crzC12; : 0.25951` prm !diff_x_C26_C12 = crxC26 - crxC12; : -0.47549` prm !diff_y_C26_C12 = cryC26 - cryC12; : -1.09892` prm !diff_z_C26_C12 = crzC26 - crzC12; : -0.95828` prm !corr_ang_C25_C12_C26 = Rad * ArcCos( (diff_x_C25_C12 * diff_x_C26_C12 + diff_y_C25_C12 * diff_y_C26_C12 + diff_z_C25_C12 * diff_z_C26_C12 ) / (Sqrt(diff_x_C25_C12^2+diff_y_C25_C12^2+diff_z_C25_C12^2) * Sqrt(diff_x_C26_C12^2+diff_y_C26_C12^2+diff_z_C26_C12^2)) ); : 114.89725` prm !diff_x_C5_C13 = crxC5 - crxC13; : 1.53332` prm !diff_y_C5_C13 = cryC5 - cryC13; : 0.08332` prm !diff_z_C5_C13 = crzC5 - crzC13; : 0.07178` prm !diff_x_C20_C13 = crxC20 - crxC13; : -0.74023` prm !diff_y_C20_C13 = cryC20 - cryC13; : -0.20205` prm !diff_z_C20_C13 = crzC20 - crzC13; : 1.32460` prm !corr_ang_C5_C13_C20 = Rad * ArcCos( (diff_x_C5_C13 * diff_x_C20_C13 + diff_y_C5_C13 * diff_y_C20_C13 + diff_z_C5_C13 * diff_z_C20_C13 ) / (Sqrt(diff_x_C5_C13^2+diff_y_C5_C13^2+diff_z_C5_C13^2) * Sqrt(diff_x_C20_C13^2+diff_y_C20_C13^2+diff_z_C20_C13^2)) ); : 116.68397` prm !diff_x_C5_C13 = crxC5 - crxC13; : 1.53332` prm !diff_y_C5_C13 = cryC5 - cryC13; : 0.08332` prm !diff_z_C5_C13 = crzC5 - crzC13; : 0.07178` prm !diff_x_C28_C13 = crxC28 - crxC13; : -0.42937` prm !diff_y_C28_C13 = cryC28 - cryC13; : -1.05186` prm !diff_z_C28_C13 = crzC28 - crzC13; : -1.02563` prm !corr_ang_C5_C13_C28 = Rad * ArcCos( (diff_x_C5_C13 * diff_x_C28_C13 + diff_y_C5_C13 * diff_y_C28_C13 + diff_z_C5_C13 * diff_z_C28_C13 ) / (Sqrt(diff_x_C5_C13^2+diff_y_C5_C13^2+diff_z_C5_C13^2) * Sqrt(diff_x_C28_C13^2+diff_y_C28_C13^2+diff_z_C28_C13^2)) ); : 110.38609` prm !diff_x_C20_C13 = crxC20 - crxC13; : -0.74023` prm !diff_y_C20_C13 = cryC20 - cryC13; : -0.20205` prm !diff_z_C20_C13 = crzC20 - crzC13; : 1.32460` prm !diff_x_C28_C13 = crxC28 - crxC13; : -0.42937` prm !diff_y_C28_C13 = cryC28 - cryC13; : -1.05186` prm !diff_z_C28_C13 = crzC28 - crzC13; : -1.02563` prm !corr_ang_C20_C13_C28 = Rad * ArcCos( (diff_x_C20_C13 * diff_x_C28_C13 + diff_y_C20_C13 * diff_y_C28_C13 + diff_z_C20_C13 * diff_z_C28_C13 ) / (Sqrt(diff_x_C20_C13^2+diff_y_C20_C13^2+diff_z_C20_C13^2) * Sqrt(diff_x_C28_C13^2+diff_y_C28_C13^2+diff_z_C28_C13^2)) ); : 110.69983` prm !diff_x_C6_C15 = crxC6 - crxC15; : -1.52162` prm !diff_y_C6_C15 = cryC6 - cryC15; : -0.08646` prm !diff_z_C6_C15 = crzC6 - crzC15; : -0.15117` prm !diff_x_C9_C15 = crxC9 - crxC15; : 0.70285` prm !diff_y_C9_C15 = cryC9 - cryC15; : 0.08131` prm !diff_z_C9_C15 = crzC9 - crzC15; : -1.35657` prm !corr_ang_C6_C15_C9 = Rad * ArcCos( (diff_x_C6_C15 * diff_x_C9_C15 + diff_y_C6_C15 * diff_y_C9_C15 + diff_z_C6_C15 * diff_z_C9_C15 ) / (Sqrt(diff_x_C6_C15^2+diff_y_C6_C15^2+diff_z_C6_C15^2) * Sqrt(diff_x_C9_C15^2+diff_y_C9_C15^2+diff_z_C9_C15^2)) ); : 111.83165` prm !diff_x_C7_C20 = crxC7 - crxC20; : 0.48217` prm !diff_y_C7_C20 = cryC7 - cryC20; : 1.12086` prm !diff_z_C7_C20 = crzC7 - crzC20; : 0.92085` prm !diff_x_C13_C20 = crxC13 - crxC20; : 0.74023` prm !diff_y_C13_C20 = cryC13 - cryC20; : 0.20205` prm !diff_z_C13_C20 = crzC13 - crzC20; : -1.32460` prm !corr_ang_C7_C20_C13 = Rad * ArcCos( (diff_x_C7_C20 * diff_x_C13_C20 + diff_y_C7_C20 * diff_y_C13_C20 + diff_z_C7_C20 * diff_z_C13_C20 ) / (Sqrt(diff_x_C7_C20^2+diff_y_C7_C20^2+diff_z_C7_C20^2) * Sqrt(diff_x_C13_C20^2+diff_y_C13_C20^2+diff_z_C13_C20^2)) ); : 105.78013` prm !diff_x_C10_C25 = crxC10 - crxC25; : 0.48217` prm !diff_y_C10_C25 = cryC10 - cryC25; : 1.12086` prm !diff_z_C10_C25 = crzC10 - crzC25; : 0.92085` prm !diff_x_C12_C25 = crxC12 - crxC25; : -1.50956` prm !diff_y_C12_C25 = cryC12 - cryC25; : -0.02053` prm !diff_z_C12_C25 = crzC12 - crzC25; : -0.25951` prm !corr_ang_C10_C25_C12 = Rad * ArcCos( (diff_x_C10_C25 * diff_x_C12_C25 + diff_y_C10_C25 * diff_y_C12_C25 + diff_z_C10_C25 * diff_z_C12_C25 ) / (Sqrt(diff_x_C10_C25^2+diff_y_C10_C25^2+diff_z_C10_C25^2) * Sqrt(diff_x_C12_C25^2+diff_y_C12_C25^2+diff_z_C12_C25^2)) ); : 115.00598` prm !diff_x_C12_C26 = crxC12 - crxC26; : 0.47549` prm !diff_y_C12_C26 = cryC12 - cryC26; : 1.09892` prm !diff_z_C12_C26 = crzC12 - crzC26; : 0.95828` prm !diff_x_C36_C26 = crxC36 - crxC26; : -1.52162` prm !diff_y_C36_C26 = cryC36 - cryC26; : -0.08646` prm !diff_z_C36_C26 = crzC36 - crzC26; : -0.15117` prm !corr_ang_C12_C26_C36 = Rad * ArcCos( (diff_x_C12_C26 * diff_x_C36_C26 + diff_y_C12_C26 * diff_y_C36_C26 + diff_z_C12_C26 * diff_z_C36_C26 ) / (Sqrt(diff_x_C12_C26^2+diff_y_C12_C26^2+diff_z_C12_C26^2) * Sqrt(diff_x_C36_C26^2+diff_y_C36_C26^2+diff_z_C36_C26^2)) ); : 114.21487` prm !diff_x_C13_C28 = crxC13 - crxC28; : 0.42937` prm !diff_y_C13_C28 = cryC13 - cryC28; : 1.05186` prm !diff_z_C13_C28 = crzC13 - crzC28; : 1.02563` prm !diff_x_C36_C28 = crxC36 - crxC28; : 0.70285` prm !diff_y_C36_C28 = cryC36 - cryC28; : 0.08131` prm !diff_z_C36_C28 = crzC36 - crzC28; : -1.35657` prm !corr_ang_C13_C28_C36 = Rad * ArcCos( (diff_x_C13_C28 * diff_x_C36_C28 + diff_y_C13_C28 * diff_y_C36_C28 + diff_z_C13_C28 * diff_z_C36_C28 ) / (Sqrt(diff_x_C13_C28^2+diff_y_C13_C28^2+diff_z_C13_C28^2) * Sqrt(diff_x_C36_C28^2+diff_y_C36_C28^2+diff_z_C36_C28^2)) ); : 115.38792` prm !diff_x_C26_C36 = crxC26 - crxC36; : 1.52162` prm !diff_y_C26_C36 = cryC26 - cryC36; : 0.08646` prm !diff_z_C26_C36 = crzC26 - crzC36; : 0.15117` prm !diff_x_C28_C36 = crxC28 - crxC36; : -0.70285` prm !diff_y_C28_C36 = cryC28 - cryC36; : -0.08131` prm !diff_z_C28_C36 = crzC28 - crzC36; : 1.35657` prm !corr_ang_C26_C36_C28 = Rad * ArcCos( (diff_x_C26_C36 * diff_x_C28_C36 + diff_y_C26_C36 * diff_y_C28_C36 + diff_z_C26_C36 * diff_z_C28_C36 ) / (Sqrt(diff_x_C26_C36^2+diff_y_C26_C36^2+diff_z_C26_C36^2) * Sqrt(diff_x_C28_C36^2+diff_y_C28_C36^2+diff_z_C28_C36^2)) ); : 111.83165` prm !diff_x_H23_C10 = crxH23 - crxC10; : 0.95683` prm !diff_y_H23_C10 = cryH23 - cryC10; : -0.02276` prm !diff_z_H23_C10 = crzH23 - crzC10; : 0.08165` prm !diff_x_C25_C10 = crxC25 - crxC10; : -0.48217` prm !diff_y_C25_C10 = cryC25 - cryC10; : -1.12086` prm !diff_z_C25_C10 = crzC25 - crzC10; : -0.92085` prm !corr_ang_H23_C10_C25 = Rad * ArcCos( (diff_x_H23_C10 * diff_x_C25_C10 + diff_y_H23_C10 * diff_y_C25_C10 + diff_z_H23_C10 * diff_z_C25_C10 ) / (Sqrt(diff_x_H23_C10^2+diff_y_H23_C10^2+diff_z_H23_C10^2) * Sqrt(diff_x_C25_C10^2+diff_y_C25_C10^2+diff_z_C25_C10^2)) ); : 110.36636` prm !diff_x_H18_C7 = crxH18 - crxC7; : -0.39907` prm !diff_y_H18_C7 = cryH18 - cryC7; : 0.85514` prm !diff_z_H18_C7 = crzH18 - crzC7; : 0.17549` prm !diff_x_C20_C7 = crxC20 - crxC7; : -0.48217` prm !diff_y_C20_C7 = cryC20 - cryC7; : -1.12086` prm !diff_z_C20_C7 = crzC20 - crzC7; : -0.92085` prm !corr_ang_H18_C7_C20 = Rad * ArcCos( (diff_x_H18_C7 * diff_x_C20_C7 + diff_y_H18_C7 * diff_y_C20_C7 + diff_z_H18_C7 * diff_z_C20_C7 ) / (Sqrt(diff_x_H18_C7^2+diff_y_H18_C7^2+diff_z_H18_C7^2) * Sqrt(diff_x_C20_C7^2+diff_y_C20_C7^2+diff_z_C20_C7^2)) ); : 129.21539` prm !diff_x_H19_C7 = crxH19 - crxC7; : 0.08730` prm !diff_y_H19_C7 = cryH19 - cryC7; : -0.41550` prm !diff_z_H19_C7 = crzH19 - crzC7; : 0.86083` prm !diff_x_C20_C7 = crxC20 - crxC7; : -0.48217` prm !diff_y_C20_C7 = cryC20 - cryC7; : -1.12086` prm !diff_z_C20_C7 = crzC20 - crzC7; : -0.92085` prm !corr_ang_H19_C7_C20 = Rad * ArcCos( (diff_x_H19_C7 * diff_x_C20_C7 + diff_y_H19_C7 * diff_y_C20_C7 + diff_z_H19_C7 * diff_z_C20_C7 ) / (Sqrt(diff_x_H19_C7^2+diff_y_H19_C7^2+diff_z_H19_C7^2) * Sqrt(diff_x_C20_C7^2+diff_y_C20_C7^2+diff_z_C20_C7^2)) ); : 104.56848` prm !diff_x_H24_C10 = crxH24 - crxC10; : -0.45696` prm !diff_y_H24_C10 = cryH24 - cryC10; : 0.84399` prm !diff_z_H24_C10 = crzH24 - crzC10; : -0.02901` prm !diff_x_C25_C10 = crxC25 - crxC10; : -0.48217` prm !diff_y_C25_C10 = cryC25 - cryC10; : -1.12086` prm !diff_z_C25_C10 = crzC25 - crzC10; : -0.92085` prm !corr_ang_H24_C10_C25 = Rad * ArcCos( (diff_x_H24_C10 * diff_x_C25_C10 + diff_y_H24_C10 * diff_y_C25_C10 + diff_z_H24_C10 * diff_z_C25_C10 ) / (Sqrt(diff_x_H24_C10^2+diff_y_H24_C10^2+diff_z_H24_C10^2) * Sqrt(diff_x_C25_C10^2+diff_y_C25_C10^2+diff_z_C25_C10^2)) ); : 118.43651` prm !diff_x_H4_C1 = crxH4 - crxC1; : -0.54301` prm !diff_y_H4_C1 = cryH4 - cryC1; : 0.58348` prm !diff_z_H4_C1 = crzH4 - crzC1; : -0.53437` prm !diff_x_C5_C1 = crxC5 - crxC1; : -0.45547` prm !diff_y_C5_C1 = cryC5 - cryC1; : -0.98752` prm !diff_z_C5_C1 = crzC5 - crzC1; : -1.08867` prm !corr_ang_H4_C1_C5 = Rad * ArcCos( (diff_x_H4_C1 * diff_x_C5_C1 + diff_y_H4_C1 * diff_y_C5_C1 + diff_z_H4_C1 * diff_z_C5_C1 ) / (Sqrt(diff_x_H4_C1^2+diff_y_H4_C1^2+diff_z_H4_C1^2) * Sqrt(diff_x_C5_C1^2+diff_y_C5_C1^2+diff_z_C5_C1^2)) ); : 80.13944` prm !diff_x_C3_C1 = crxC3 - crxC1; : 1.53332` prm !diff_y_C3_C1 = cryC3 - cryC1; : 0.08332` prm !diff_z_C3_C1 = crzC3 - crzC1; : 0.07178` prm !diff_x_H4_C1 = crxH4 - crxC1; : -0.54301` prm !diff_y_H4_C1 = cryH4 - cryC1; : 0.58348` prm !diff_z_H4_C1 = crzH4 - crzC1; : -0.53437` prm !corr_ang_C3_C1_H4 = Rad * ArcCos( (diff_x_C3_C1 * diff_x_H4_C1 + diff_y_C3_C1 * diff_y_H4_C1 + diff_z_C3_C1 * diff_z_H4_C1 ) / (Sqrt(diff_x_C3_C1^2+diff_y_C3_C1^2+diff_z_C3_C1^2) * Sqrt(diff_x_H4_C1^2+diff_y_H4_C1^2+diff_z_H4_C1^2)) ); : 123.88034` prm !diff_x_C1_C2 = crxC1 - crxC2; : 0.73728` prm !diff_y_C1_C2 = cryC1 - cryC2; : 0.13151` prm !diff_z_C1_C2 = crzC1 - crzC2; : -1.34452` prm !diff_x_H8_C2 = crxH8 - crxC2; : 0.55237` prm !diff_y_H8_C2 = cryH8 - cryC2; : -0.70287` prm !diff_z_H8_C2 = crzH8 - crzC2; : 0.34881` prm !corr_ang_C1_C2_H8 = Rad * ArcCos( (diff_x_C1_C2 * diff_x_H8_C2 + diff_y_C1_C2 * diff_y_H8_C2 + diff_z_C1_C2 * diff_z_H8_C2 ) / (Sqrt(diff_x_C1_C2^2+diff_y_C1_C2^2+diff_z_C1_C2^2) * Sqrt(diff_x_H8_C2^2+diff_y_H8_C2^2+diff_z_H8_C2^2)) ); : 95.99197` prm !diff_x_C6_C2 = crxC6 - crxC2; : 0.47549` prm !diff_y_C6_C2 = cryC6 - cryC2; : 1.09892` prm !diff_z_C6_C2 = crzC6 - crzC2; : 0.95828` prm !diff_x_H8_C2 = crxH8 - crxC2; : 0.55237` prm !diff_y_H8_C2 = cryH8 - cryC2; : -0.70287` prm !diff_z_H8_C2 = crzH8 - crzC2; : 0.34881` prm !corr_ang_C6_C2_H8 = Rad * ArcCos( (diff_x_C6_C2 * diff_x_H8_C2 + diff_y_C6_C2 * diff_y_H8_C2 + diff_z_C6_C2 * diff_z_H8_C2 ) / (Sqrt(diff_x_C6_C2^2+diff_y_C6_C2^2+diff_z_C6_C2^2) * Sqrt(diff_x_H8_C2^2+diff_y_H8_C2^2+diff_z_H8_C2^2)) ); : 96.84874` prm !diff_x_C7_C2 = crxC7 - crxC2; : -1.50956` prm !diff_y_C7_C2 = cryC7 - cryC2; : -0.02053` prm !diff_z_C7_C2 = crzC7 - crzC2; : -0.25951` prm !diff_x_H8_C2 = crxH8 - crxC2; : 0.55237` prm !diff_y_H8_C2 = cryH8 - cryC2; : -0.70287` prm !diff_z_H8_C2 = crzH8 - crzC2; : 0.34881` prm !corr_ang_C7_C2_H8 = Rad * ArcCos( (diff_x_C7_C2 * diff_x_H8_C2 + diff_y_C7_C2 * diff_y_H8_C2 + diff_z_C7_C2 * diff_z_H8_C2 ) / (Sqrt(diff_x_C7_C2^2+diff_y_C7_C2^2+diff_z_C7_C2^2) * Sqrt(diff_x_H8_C2^2+diff_y_H8_C2^2+diff_z_H8_C2^2)) ); : 128.24510` prm !diff_x_C1_C3 = crxC1 - crxC3; : -1.53332` prm !diff_y_C1_C3 = cryC1 - cryC3; : -0.08332` prm !diff_z_C1_C3 = crzC1 - crzC3; : -0.07178` prm !diff_x_H11_C3 = crxH11 - crxC3; : 0.21843` prm !diff_y_H11_C3 = cryH11 - cryC3; : -0.81842` prm !diff_z_H11_C3 = crzH11 - crzC3; : 0.45173` prm !corr_ang_C1_C3_H11 = Rad * ArcCos( (diff_x_C1_C3 * diff_x_H11_C3 + diff_y_C1_C3 * diff_y_H11_C3 + diff_z_C1_C3 * diff_z_H11_C3 ) / (Sqrt(diff_x_C1_C3^2+diff_y_C1_C3^2+diff_z_C1_C3^2) * Sqrt(diff_x_H11_C3^2+diff_y_H11_C3^2+diff_z_H11_C3^2)) ); : 101.69565` prm !diff_x_C9_C3 = crxC9 - crxC3; : 0.42937` prm !diff_y_C9_C3 = cryC9 - cryC3; : 1.05186` prm !diff_z_C9_C3 = crzC9 - crzC3; : 1.02563` prm !diff_x_H11_C3 = crxH11 - crxC3; : 0.21843` prm !diff_y_H11_C3 = cryH11 - cryC3; : -0.81842` prm !diff_z_H11_C3 = crzH11 - crzC3; : 0.45173` prm !corr_ang_C9_C3_H11 = Rad * ArcCos( (diff_x_C9_C3 * diff_x_H11_C3 + diff_y_C9_C3 * diff_y_H11_C3 + diff_z_C9_C3 * diff_z_H11_C3 ) / (Sqrt(diff_x_C9_C3^2+diff_y_C9_C3^2+diff_z_C9_C3^2) * Sqrt(diff_x_H11_C3^2+diff_y_H11_C3^2+diff_z_H11_C3^2)) ); : 101.93112` prm !diff_x_C10_C3 = crxC10 - crxC3; : 0.74023` prm !diff_y_C10_C3 = cryC10 - cryC3; : 0.20205` prm !diff_z_C10_C3 = crzC10 - crzC3; : -1.32460` prm !diff_x_H11_C3 = crxH11 - crxC3; : 0.21843` prm !diff_y_H11_C3 = cryH11 - cryC3; : -0.81842` prm !diff_z_H11_C3 = crzH11 - crzC3; : 0.45173` prm !corr_ang_C10_C3_H11 = Rad * ArcCos( (diff_x_C10_C3 * diff_x_H11_C3 + diff_y_C10_C3 * diff_y_H11_C3 + diff_z_C10_C3 * diff_z_H11_C3 ) / (Sqrt(diff_x_C10_C3^2+diff_y_C10_C3^2+diff_z_C10_C3^2) * Sqrt(diff_x_H11_C3^2+diff_y_H11_C3^2+diff_z_H11_C3^2)) ); : 114.18468` prm !diff_x_C1_C5 = crxC1 - crxC5; : 0.45547` prm !diff_y_C1_C5 = cryC1 - cryC5; : 0.98752` prm !diff_z_C1_C5 = crzC1 - crzC5; : 1.08867` prm !diff_x_H14_C5 = crxH14 - crxC5; : 0.54301` prm !diff_y_H14_C5 = cryH14 - cryC5; : -0.58348` prm !diff_z_H14_C5 = crzH14 - crzC5; : 0.53437` prm !corr_ang_C1_C5_H14 = Rad * ArcCos( (diff_x_C1_C5 * diff_x_H14_C5 + diff_y_C1_C5 * diff_y_H14_C5 + diff_z_C1_C5 * diff_z_H14_C5 ) / (Sqrt(diff_x_C1_C5^2+diff_y_C1_C5^2+diff_z_C1_C5^2) * Sqrt(diff_x_H14_C5^2+diff_y_H14_C5^2+diff_z_H14_C5^2)) ); : 80.13944` prm !diff_x_C12_C5 = crxC12 - crxC5; : 0.73728` prm !diff_y_C12_C5 = cryC12 - cryC5; : 0.13151` prm !diff_z_C12_C5 = crzC12 - crzC5; : -1.34452` prm !diff_x_H14_C5 = crxH14 - crxC5; : 0.54301` prm !diff_y_H14_C5 = cryH14 - cryC5; : -0.58348` prm !diff_z_H14_C5 = crzH14 - crzC5; : 0.53437` prm !corr_ang_C12_C5_H14 = Rad * ArcCos( (diff_x_C12_C5 * diff_x_H14_C5 + diff_y_C12_C5 * diff_y_H14_C5 + diff_z_C12_C5 * diff_z_H14_C5 ) / (Sqrt(diff_x_C12_C5^2+diff_y_C12_C5^2+diff_z_C12_C5^2) * Sqrt(diff_x_H14_C5^2+diff_y_H14_C5^2+diff_z_H14_C5^2)) ); : 105.50709` prm !diff_x_C13_C5 = crxC13 - crxC5; : -1.53332` prm !diff_y_C13_C5 = cryC13 - cryC5; : -0.08332` prm !diff_z_C13_C5 = crzC13 - crzC5; : -0.07178` prm !diff_x_H14_C5 = crxH14 - crxC5; : 0.54301` prm !diff_y_H14_C5 = cryH14 - cryC5; : -0.58348` prm !diff_z_H14_C5 = crzH14 - crzC5; : 0.53437` prm !corr_ang_C13_C5_H14 = Rad * ArcCos( (diff_x_C13_C5 * diff_x_H14_C5 + diff_y_C13_C5 * diff_y_H14_C5 + diff_z_C13_C5 * diff_z_H14_C5 ) / (Sqrt(diff_x_C13_C5^2+diff_y_C13_C5^2+diff_z_C13_C5^2) * Sqrt(diff_x_H14_C5^2+diff_y_H14_C5^2+diff_z_H14_C5^2)) ); : 123.88034` prm !diff_x_C2_C6 = crxC2 - crxC6; : -0.47549` prm !diff_y_C2_C6 = cryC2 - cryC6; : -1.09892` prm !diff_z_C2_C6 = crzC2 - crzC6; : -0.95828` prm !diff_x_H16_C6 = crxH16 - crxC6; : -0.45529` prm !diff_y_H16_C6 = cryH16 - cryC6; : 0.78448` prm !diff_z_H16_C6 = crzH16 - crzC6; : -0.31318` prm !corr_ang_C2_C6_H16 = Rad * ArcCos( (diff_x_C2_C6 * diff_x_H16_C6 + diff_y_C2_C6 * diff_y_H16_C6 + diff_z_C2_C6 * diff_z_H16_C6 ) / (Sqrt(diff_x_C2_C6^2+diff_y_C2_C6^2+diff_z_C2_C6^2) * Sqrt(diff_x_H16_C6^2+diff_y_H16_C6^2+diff_z_H16_C6^2)) ); : 103.57748` prm !diff_x_C2_C6 = crxC2 - crxC6; : -0.47549` prm !diff_y_C2_C6 = cryC2 - cryC6; : -1.09892` prm !diff_z_C2_C6 = crzC2 - crzC6; : -0.95828` prm !diff_x_H17_C6 = crxH17 - crxC6; : -0.10787` prm !diff_y_H17_C6 = cryH17 - cryC6; : -0.44874` prm !diff_z_H17_C6 = crzH17 - crzC6; : 0.84243` prm !corr_ang_C2_C6_H17 = Rad * ArcCos( (diff_x_C2_C6 * diff_x_H17_C6 + diff_y_C2_C6 * diff_y_H17_C6 + diff_z_C2_C6 * diff_z_H17_C6 ) / (Sqrt(diff_x_C2_C6^2+diff_y_C2_C6^2+diff_z_C2_C6^2) * Sqrt(diff_x_H17_C6^2+diff_y_H17_C6^2+diff_z_H17_C6^2)) ); : 100.27883` prm !diff_x_C15_C6 = crxC15 - crxC6; : 1.52162` prm !diff_y_C15_C6 = cryC15 - cryC6; : 0.08646` prm !diff_z_C15_C6 = crzC15 - crzC6; : 0.15117` prm !diff_x_H16_C6 = crxH16 - crxC6; : -0.45529` prm !diff_y_H16_C6 = cryH16 - cryC6; : 0.78448` prm !diff_z_H16_C6 = crzH16 - crzC6; : -0.31318` prm !corr_ang_C15_C6_H16 = Rad * ArcCos( (diff_x_C15_C6 * diff_x_H16_C6 + diff_y_C15_C6 * diff_y_H16_C6 + diff_z_C15_C6 * diff_z_H16_C6 ) / (Sqrt(diff_x_C15_C6^2+diff_y_C15_C6^2+diff_z_C15_C6^2) * Sqrt(diff_x_H16_C6^2+diff_y_H16_C6^2+diff_z_H16_C6^2)) ); : 117.22332` prm !diff_x_C15_C6 = crxC15 - crxC6; : 1.52162` prm !diff_y_C15_C6 = cryC15 - cryC6; : 0.08646` prm !diff_z_C15_C6 = crzC15 - crzC6; : 0.15117` prm !diff_x_H17_C6 = crxH17 - crxC6; : -0.10787` prm !diff_y_H17_C6 = cryH17 - cryC6; : -0.44874` prm !diff_z_H17_C6 = crzH17 - crzC6; : 0.84243` prm !corr_ang_C15_C6_H17 = Rad * ArcCos( (diff_x_C15_C6 * diff_x_H17_C6 + diff_y_C15_C6 * diff_y_H17_C6 + diff_z_C15_C6 * diff_z_H17_C6 ) / (Sqrt(diff_x_C15_C6^2+diff_y_C15_C6^2+diff_z_C15_C6^2) * Sqrt(diff_x_H17_C6^2+diff_y_H17_C6^2+diff_z_H17_C6^2)) ); : 92.94479` prm !diff_x_H16_C6 = crxH16 - crxC6; : -0.45529` prm !diff_y_H16_C6 = cryH16 - cryC6; : 0.78448` prm !diff_z_H16_C6 = crzH16 - crzC6; : -0.31318` prm !diff_x_H17_C6 = crxH17 - crxC6; : -0.10787` prm !diff_y_H17_C6 = cryH17 - cryC6; : -0.44874` prm !diff_z_H17_C6 = crzH17 - crzC6; : 0.84243` prm !corr_ang_H16_C6_H17 = Rad * ArcCos( (diff_x_H16_C6 * diff_x_H17_C6 + diff_y_H16_C6 * diff_y_H17_C6 + diff_z_H16_C6 * diff_z_H17_C6 ) / (Sqrt(diff_x_H16_C6^2+diff_y_H16_C6^2+diff_z_H16_C6^2) * Sqrt(diff_x_H17_C6^2+diff_y_H17_C6^2+diff_z_H17_C6^2)) ); : 127.94230` prm !diff_x_C2_C7 = crxC2 - crxC7; : 1.50956` prm !diff_y_C2_C7 = cryC2 - cryC7; : 0.02053` prm !diff_z_C2_C7 = crzC2 - crzC7; : 0.25951` prm !diff_x_H18_C7 = crxH18 - crxC7; : -0.39907` prm !diff_y_H18_C7 = cryH18 - cryC7; : 0.85514` prm !diff_z_H18_C7 = crzH18 - crzC7; : 0.17549` prm !corr_ang_C2_C7_H18 = Rad * ArcCos( (diff_x_C2_C7 * diff_x_H18_C7 + diff_y_C2_C7 * diff_y_H18_C7 + diff_z_C2_C7 * diff_z_H18_C7 ) / (Sqrt(diff_x_C2_C7^2+diff_y_C2_C7^2+diff_z_C2_C7^2) * Sqrt(diff_x_H18_C7^2+diff_y_H18_C7^2+diff_z_H18_C7^2)) ); : 111.51861` prm !diff_x_C2_C7 = crxC2 - crxC7; : 1.50956` prm !diff_y_C2_C7 = cryC2 - cryC7; : 0.02053` prm !diff_z_C2_C7 = crzC2 - crzC7; : 0.25951` prm !diff_x_H19_C7 = crxH19 - crxC7; : 0.08730` prm !diff_y_H19_C7 = cryH19 - cryC7; : -0.41550` prm !diff_z_H19_C7 = crzH19 - crzC7; : 0.86083` prm !corr_ang_C2_C7_H19 = Rad * ArcCos( (diff_x_C2_C7 * diff_x_H19_C7 + diff_y_C2_C7 * diff_y_H19_C7 + diff_z_C2_C7 * diff_z_H19_C7 ) / (Sqrt(diff_x_C2_C7^2+diff_y_C2_C7^2+diff_z_C2_C7^2) * Sqrt(diff_x_H19_C7^2+diff_y_H19_C7^2+diff_z_H19_C7^2)) ); : 76.36332` prm !diff_x_H18_C7 = crxH18 - crxC7; : -0.39907` prm !diff_y_H18_C7 = cryH18 - cryC7; : 0.85514` prm !diff_z_H18_C7 = crzH18 - crzC7; : 0.17549` prm !diff_x_H19_C7 = crxH19 - crxC7; : 0.08730` prm !diff_y_H19_C7 = cryH19 - cryC7; : -0.41550` prm !diff_z_H19_C7 = crzH19 - crzC7; : 0.86083` prm !corr_ang_H18_C7_H19 = Rad * ArcCos( (diff_x_H18_C7 * diff_x_H19_C7 + diff_y_H18_C7 * diff_y_H19_C7 + diff_z_H18_C7 * diff_z_H19_C7 ) / (Sqrt(diff_x_H18_C7^2+diff_y_H18_C7^2+diff_z_H18_C7^2) * Sqrt(diff_x_H19_C7^2+diff_y_H19_C7^2+diff_z_H19_C7^2)) ); : 105.04053` prm !diff_x_C3_C9 = crxC3 - crxC9; : -0.42937` prm !diff_y_C3_C9 = cryC3 - cryC9; : -1.05186` prm !diff_z_C3_C9 = crzC3 - crzC9; : -1.02563` prm !diff_x_H21_C9 = crxH21 - crxC9; : 0.86515` prm !diff_y_H21_C9 = cryH21 - cryC9; : 0.06062` prm !diff_z_H21_C9 = crzH21 - crzC9; : 0.41187` prm !corr_ang_C3_C9_H21 = Rad * ArcCos( (diff_x_C3_C9 * diff_x_H21_C9 + diff_y_C3_C9 * diff_y_H21_C9 + diff_z_C3_C9 * diff_z_H21_C9 ) / (Sqrt(diff_x_C3_C9^2+diff_y_C3_C9^2+diff_z_C3_C9^2) * Sqrt(diff_x_H21_C9^2+diff_y_H21_C9^2+diff_z_H21_C9^2)) ); : 125.70614` prm !diff_x_C3_C9 = crxC3 - crxC9; : -0.42937` prm !diff_y_C3_C9 = cryC3 - cryC9; : -1.05186` prm !diff_z_C3_C9 = crzC3 - crzC9; : -1.02563` prm !diff_x_H22_C9 = crxH22 - crxC9; : -0.36065` prm !diff_y_H22_C9 = cryH22 - cryC9; : 0.86300` prm !diff_z_H22_C9 = crzH22 - crzC9; : -0.21674` prm !corr_ang_C3_C9_H22 = Rad * ArcCos( (diff_x_C3_C9 * diff_x_H22_C9 + diff_y_C3_C9 * diff_y_H22_C9 + diff_z_C3_C9 * diff_z_H22_C9 ) / (Sqrt(diff_x_C3_C9^2+diff_y_C3_C9^2+diff_z_C3_C9^2) * Sqrt(diff_x_H22_C9^2+diff_y_H22_C9^2+diff_z_H22_C9^2)) ); : 111.16610` prm !diff_x_C15_C9 = crxC15 - crxC9; : -0.70285` prm !diff_y_C15_C9 = cryC15 - cryC9; : -0.08131` prm !diff_z_C15_C9 = crzC15 - crzC9; : 1.35657` prm !diff_x_H21_C9 = crxH21 - crxC9; : 0.86515` prm !diff_y_H21_C9 = cryH21 - cryC9; : 0.06062` prm !diff_z_H21_C9 = crzH21 - crzC9; : 0.41187` prm !corr_ang_C15_C9_H21 = Rad * ArcCos( (diff_x_C15_C9 * diff_x_H21_C9 + diff_y_C15_C9 * diff_y_H21_C9 + diff_z_C15_C9 * diff_z_H21_C9 ) / (Sqrt(diff_x_C15_C9^2+diff_y_C15_C9^2+diff_z_C15_C9^2) * Sqrt(diff_x_H21_C9^2+diff_y_H21_C9^2+diff_z_H21_C9^2)) ); : 92.11719` prm !diff_x_C15_C9 = crxC15 - crxC9; : -0.70285` prm !diff_y_C15_C9 = cryC15 - cryC9; : -0.08131` prm !diff_z_C15_C9 = crzC15 - crzC9; : 1.35657` prm !diff_x_H22_C9 = crxH22 - crxC9; : -0.36065` prm !diff_y_H22_C9 = cryH22 - cryC9; : 0.86300` prm !diff_z_H22_C9 = crzH22 - crzC9; : -0.21674` prm !corr_ang_C15_C9_H22 = Rad * ArcCos( (diff_x_C15_C9 * diff_x_H22_C9 + diff_y_C15_C9 * diff_y_H22_C9 + diff_z_C15_C9 * diff_z_H22_C9 ) / (Sqrt(diff_x_C15_C9^2+diff_y_C15_C9^2+diff_z_C15_C9^2) * Sqrt(diff_x_H22_C9^2+diff_y_H22_C9^2+diff_z_H22_C9^2)) ); : 94.32269` prm !diff_x_H21_C9 = crxH21 - crxC9; : 0.86515` prm !diff_y_H21_C9 = cryH21 - cryC9; : 0.06062` prm !diff_z_H21_C9 = crzH21 - crzC9; : 0.41187` prm !diff_x_H22_C9 = crxH22 - crxC9; : -0.36065` prm !diff_y_H22_C9 = cryH22 - cryC9; : 0.86300` prm !diff_z_H22_C9 = crzH22 - crzC9; : -0.21674` prm !corr_ang_H21_C9_H22 = Rad * ArcCos( (diff_x_H21_C9 * diff_x_H22_C9 + diff_y_H21_C9 * diff_y_H22_C9 + diff_z_H21_C9 * diff_z_H22_C9 ) / (Sqrt(diff_x_H21_C9^2+diff_y_H21_C9^2+diff_z_H21_C9^2) * Sqrt(diff_x_H22_C9^2+diff_y_H22_C9^2+diff_z_H22_C9^2)) ); : 112.24554` prm !diff_x_C3_C10 = crxC3 - crxC10; : -0.74023` prm !diff_y_C3_C10 = cryC3 - cryC10; : -0.20205` prm !diff_z_C3_C10 = crzC3 - crzC10; : 1.32460` prm !diff_x_H23_C10 = crxH23 - crxC10; : 0.95683` prm !diff_y_H23_C10 = cryH23 - cryC10; : -0.02276` prm !diff_z_H23_C10 = crzH23 - crzC10; : 0.08165` prm !corr_ang_C3_C10_H23 = Rad * ArcCos( (diff_x_C3_C10 * diff_x_H23_C10 + diff_y_C3_C10 * diff_y_H23_C10 + diff_z_C3_C10 * diff_z_H23_C10 ) / (Sqrt(diff_x_C3_C10^2+diff_y_C3_C10^2+diff_z_C3_C10^2) * Sqrt(diff_x_H23_C10^2+diff_y_H23_C10^2+diff_z_H23_C10^2)) ); : 113.89090` prm !diff_x_C3_C10 = crxC3 - crxC10; : -0.74023` prm !diff_y_C3_C10 = cryC3 - cryC10; : -0.20205` prm !diff_z_C3_C10 = crzC3 - crzC10; : 1.32460` prm !diff_x_H24_C10 = crxH24 - crxC10; : -0.45696` prm !diff_y_H24_C10 = cryH24 - cryC10; : 0.84399` prm !diff_z_H24_C10 = crzH24 - crzC10; : -0.02901` prm !corr_ang_C3_C10_H24 = Rad * ArcCos( (diff_x_C3_C10 * diff_x_H24_C10 + diff_y_C3_C10 * diff_y_H24_C10 + diff_z_C3_C10 * diff_z_H24_C10 ) / (Sqrt(diff_x_C3_C10^2+diff_y_C3_C10^2+diff_z_C3_C10^2) * Sqrt(diff_x_H24_C10^2+diff_y_H24_C10^2+diff_z_H24_C10^2)) ); : 84.95354` prm !diff_x_H23_C10 = crxH23 - crxC10; : 0.95683` prm !diff_y_H23_C10 = cryH23 - cryC10; : -0.02276` prm !diff_z_H23_C10 = crzH23 - crzC10; : 0.08165` prm !diff_x_H24_C10 = crxH24 - crxC10; : -0.45696` prm !diff_y_H24_C10 = cryH24 - cryC10; : 0.84399` prm !diff_z_H24_C10 = crzH24 - crzC10; : -0.02901` prm !corr_ang_H23_C10_H24 = Rad * ArcCos( (diff_x_H23_C10 * diff_x_H24_C10 + diff_y_H23_C10 * diff_y_H24_C10 + diff_z_H23_C10 * diff_z_H24_C10 ) / (Sqrt(diff_x_H23_C10^2+diff_y_H23_C10^2+diff_z_H23_C10^2) * Sqrt(diff_x_H24_C10^2+diff_y_H24_C10^2+diff_z_H24_C10^2)) ); : 119.83079` prm !diff_x_C5_C12 = crxC5 - crxC12; : -0.73728` prm !diff_y_C5_C12 = cryC5 - cryC12; : -0.13151` prm !diff_z_C5_C12 = crzC5 - crzC12; : 1.34452` prm !diff_x_H27_C12 = crxH27 - crxC12; : -0.55237` prm !diff_y_H27_C12 = cryH27 - cryC12; : 0.70287` prm !diff_z_H27_C12 = crzH27 - crzC12; : -0.34881` prm !corr_ang_C5_C12_H27 = Rad * ArcCos( (diff_x_C5_C12 * diff_x_H27_C12 + diff_y_C5_C12 * diff_y_H27_C12 + diff_z_C5_C12 * diff_z_H27_C12 ) / (Sqrt(diff_x_C5_C12^2+diff_y_C5_C12^2+diff_z_C5_C12^2) * Sqrt(diff_x_H27_C12^2+diff_y_H27_C12^2+diff_z_H27_C12^2)) ); : 95.99197` prm !diff_x_C25_C12 = crxC25 - crxC12; : 1.50956` prm !diff_y_C25_C12 = cryC25 - cryC12; : 0.02053` prm !diff_z_C25_C12 = crzC25 - crzC12; : 0.25951` prm !diff_x_H27_C12 = crxH27 - crxC12; : -0.55237` prm !diff_y_H27_C12 = cryH27 - cryC12; : 0.70287` prm !diff_z_H27_C12 = crzH27 - crzC12; : -0.34881` prm !corr_ang_C25_C12_H27 = Rad * ArcCos( (diff_x_C25_C12 * diff_x_H27_C12 + diff_y_C25_C12 * diff_y_H27_C12 + diff_z_C25_C12 * diff_z_H27_C12 ) / (Sqrt(diff_x_C25_C12^2+diff_y_C25_C12^2+diff_z_C25_C12^2) * Sqrt(diff_x_H27_C12^2+diff_y_H27_C12^2+diff_z_H27_C12^2)) ); : 128.24510` prm !diff_x_C26_C12 = crxC26 - crxC12; : -0.47549` prm !diff_y_C26_C12 = cryC26 - cryC12; : -1.09892` prm !diff_z_C26_C12 = crzC26 - crzC12; : -0.95828` prm !diff_x_H27_C12 = crxH27 - crxC12; : -0.55237` prm !diff_y_H27_C12 = cryH27 - cryC12; : 0.70287` prm !diff_z_H27_C12 = crzH27 - crzC12; : -0.34881` prm !corr_ang_C26_C12_H27 = Rad * ArcCos( (diff_x_C26_C12 * diff_x_H27_C12 + diff_y_C26_C12 * diff_y_H27_C12 + diff_z_C26_C12 * diff_z_H27_C12 ) / (Sqrt(diff_x_C26_C12^2+diff_y_C26_C12^2+diff_z_C26_C12^2) * Sqrt(diff_x_H27_C12^2+diff_y_H27_C12^2+diff_z_H27_C12^2)) ); : 96.84874` prm !diff_x_C5_C13 = crxC5 - crxC13; : 1.53332` prm !diff_y_C5_C13 = cryC5 - cryC13; : 0.08332` prm !diff_z_C5_C13 = crzC5 - crzC13; : 0.07178` prm !diff_x_H29_C13 = crxH29 - crxC13; : -0.21843` prm !diff_y_H29_C13 = cryH29 - cryC13; : 0.81842` prm !diff_z_H29_C13 = crzH29 - crzC13; : -0.45173` prm !corr_ang_C5_C13_H29 = Rad * ArcCos( (diff_x_C5_C13 * diff_x_H29_C13 + diff_y_C5_C13 * diff_y_H29_C13 + diff_z_C5_C13 * diff_z_H29_C13 ) / (Sqrt(diff_x_C5_C13^2+diff_y_C5_C13^2+diff_z_C5_C13^2) * Sqrt(diff_x_H29_C13^2+diff_y_H29_C13^2+diff_z_H29_C13^2)) ); : 101.69565` prm !diff_x_C20_C13 = crxC20 - crxC13; : -0.74023` prm !diff_y_C20_C13 = cryC20 - cryC13; : -0.20205` prm !diff_z_C20_C13 = crzC20 - crzC13; : 1.32460` prm !diff_x_H29_C13 = crxH29 - crxC13; : -0.21843` prm !diff_y_H29_C13 = cryH29 - cryC13; : 0.81842` prm !diff_z_H29_C13 = crzH29 - crzC13; : -0.45173` prm !corr_ang_C20_C13_H29 = Rad * ArcCos( (diff_x_C20_C13 * diff_x_H29_C13 + diff_y_C20_C13 * diff_y_H29_C13 + diff_z_C20_C13 * diff_z_H29_C13 ) / (Sqrt(diff_x_C20_C13^2+diff_y_C20_C13^2+diff_z_C20_C13^2) * Sqrt(diff_x_H29_C13^2+diff_y_H29_C13^2+diff_z_H29_C13^2)) ); : 114.18468` prm !diff_x_C28_C13 = crxC28 - crxC13; : -0.42937` prm !diff_y_C28_C13 = cryC28 - cryC13; : -1.05186` prm !diff_z_C28_C13 = crzC28 - crzC13; : -1.02563` prm !diff_x_H29_C13 = crxH29 - crxC13; : -0.21843` prm !diff_y_H29_C13 = cryH29 - cryC13; : 0.81842` prm !diff_z_H29_C13 = crzH29 - crzC13; : -0.45173` prm !corr_ang_C28_C13_H29 = Rad * ArcCos( (diff_x_C28_C13 * diff_x_H29_C13 + diff_y_C28_C13 * diff_y_H29_C13 + diff_z_C28_C13 * diff_z_H29_C13 ) / (Sqrt(diff_x_C28_C13^2+diff_y_C28_C13^2+diff_z_C28_C13^2) * Sqrt(diff_x_H29_C13^2+diff_y_H29_C13^2+diff_z_H29_C13^2)) ); : 101.93112` prm !diff_x_C6_C15 = crxC6 - crxC15; : -1.52162` prm !diff_y_C6_C15 = cryC6 - cryC15; : -0.08646` prm !diff_z_C6_C15 = crzC6 - crzC15; : -0.15117` prm !diff_x_H30_C15 = crxH30 - crxC15; : 0.12060` prm !diff_y_H30_C15 = cryH30 - cryC15; : 0.49754` prm !diff_z_H30_C15 = crzH30 - crzC15; : 0.81247` prm !corr_ang_C6_C15_H30 = Rad * ArcCos( (diff_x_C6_C15 * diff_x_H30_C15 + diff_y_C6_C15 * diff_y_H30_C15 + diff_z_C6_C15 * diff_z_H30_C15 ) / (Sqrt(diff_x_C6_C15^2+diff_y_C6_C15^2+diff_z_C6_C15^2) * Sqrt(diff_x_H30_C15^2+diff_y_H30_C15^2+diff_z_H30_C15^2)) ); : 103.74048` prm !diff_x_C6_C15 = crxC6 - crxC15; : -1.52162` prm !diff_y_C6_C15 = cryC6 - cryC15; : -0.08646` prm !diff_z_C6_C15 = crzC6 - crzC15; : -0.15117` prm !diff_x_H31_C15 = crxH31 - crxC15; : 0.51092` prm !diff_y_H31_C15 = cryH31 - cryC15; : -0.57322` prm !diff_z_H31_C15 = crzH31 - crzC15; : 0.57565` prm !corr_ang_C6_C15_H31 = Rad * ArcCos( (diff_x_C6_C15 * diff_x_H31_C15 + diff_y_C6_C15 * diff_y_H31_C15 + diff_z_C6_C15 * diff_z_H31_C15 ) / (Sqrt(diff_x_C6_C15^2+diff_y_C6_C15^2+diff_z_C6_C15^2) * Sqrt(diff_x_H31_C15^2+diff_y_H31_C15^2+diff_z_H31_C15^2)) ); : 123.67096` prm !diff_x_C9_C15 = crxC9 - crxC15; : 0.70285` prm !diff_y_C9_C15 = cryC9 - cryC15; : 0.08131` prm !diff_z_C9_C15 = crzC9 - crzC15; : -1.35657` prm !diff_x_H30_C15 = crxH30 - crxC15; : 0.12060` prm !diff_y_H30_C15 = cryH30 - cryC15; : 0.49754` prm !diff_z_H30_C15 = crzH30 - crzC15; : 0.81247` prm !corr_ang_C9_C15_H30 = Rad * ArcCos( (diff_x_C9_C15 * diff_x_H30_C15 + diff_y_C9_C15 * diff_y_H30_C15 + diff_z_C9_C15 * diff_z_H30_C15 ) / (Sqrt(diff_x_C9_C15^2+diff_y_C9_C15^2+diff_z_C9_C15^2) * Sqrt(diff_x_H30_C15^2+diff_y_H30_C15^2+diff_z_H30_C15^2)) ); : 131.67675` prm !diff_x_C9_C15 = crxC9 - crxC15; : 0.70285` prm !diff_y_C9_C15 = cryC9 - cryC15; : 0.08131` prm !diff_z_C9_C15 = crzC9 - crzC15; : -1.35657` prm !diff_x_H31_C15 = crxH31 - crxC15; : 0.51092` prm !diff_y_H31_C15 = cryH31 - cryC15; : -0.57322` prm !diff_z_H31_C15 = crzH31 - crzC15; : 0.57565` prm !corr_ang_C9_C15_H31 = Rad * ArcCos( (diff_x_C9_C15 * diff_x_H31_C15 + diff_y_C9_C15 * diff_y_H31_C15 + diff_z_C9_C15 * diff_z_H31_C15 ) / (Sqrt(diff_x_C9_C15^2+diff_y_C9_C15^2+diff_z_C9_C15^2) * Sqrt(diff_x_H31_C15^2+diff_y_H31_C15^2+diff_z_H31_C15^2)) ); : 108.60360` prm !diff_x_H30_C15 = crxH30 - crxC15; : 0.12060` prm !diff_y_H30_C15 = cryH30 - cryC15; : 0.49754` prm !diff_z_H30_C15 = crzH30 - crzC15; : 0.81247` prm !diff_x_H31_C15 = crxH31 - crxC15; : 0.51092` prm !diff_y_H31_C15 = cryH31 - cryC15; : -0.57322` prm !diff_z_H31_C15 = crzH31 - crzC15; : 0.57565` prm !corr_ang_H30_C15_H31 = Rad * ArcCos( (diff_x_H30_C15 * diff_x_H31_C15 + diff_y_H30_C15 * diff_y_H31_C15 + diff_z_H30_C15 * diff_z_H31_C15 ) / (Sqrt(diff_x_H30_C15^2+diff_y_H30_C15^2+diff_z_H30_C15^2) * Sqrt(diff_x_H31_C15^2+diff_y_H31_C15^2+diff_z_H31_C15^2)) ); : 74.63972` prm !diff_x_C2_C1 = crxC2 - crxC1; : -0.73728` prm !diff_y_C2_C1 = cryC2 - cryC1; : -0.13151` prm !diff_z_C2_C1 = crzC2 - crzC1; : 1.34452` prm !diff_x_H4_C1 = crxH4 - crxC1; : -0.54301` prm !diff_y_H4_C1 = cryH4 - cryC1; : 0.58348` prm !diff_z_H4_C1 = crzH4 - crzC1; : -0.53437` prm !corr_ang_C2_C1_H4 = Rad * ArcCos( (diff_x_C2_C1 * diff_x_H4_C1 + diff_y_C2_C1 * diff_y_H4_C1 + diff_z_C2_C1 * diff_z_H4_C1 ) / (Sqrt(diff_x_C2_C1^2+diff_y_C2_C1^2+diff_z_C2_C1^2) * Sqrt(diff_x_H4_C1^2+diff_y_H4_C1^2+diff_z_H4_C1^2)) ); : 105.50709` prm !diff_x_C7_C20 = crxC7 - crxC20; : 0.48217` prm !diff_y_C7_C20 = cryC7 - cryC20; : 1.12086` prm !diff_z_C7_C20 = crzC7 - crzC20; : 0.92085` prm !diff_x_H32_C20 = crxH32 - crxC20; : -0.95683` prm !diff_y_H32_C20 = cryH32 - cryC20; : 0.02276` prm !diff_z_H32_C20 = crzH32 - crzC20; : -0.08165` prm !corr_ang_C7_C20_H32 = Rad * ArcCos( (diff_x_C7_C20 * diff_x_H32_C20 + diff_y_C7_C20 * diff_y_H32_C20 + diff_z_C7_C20 * diff_z_H32_C20 ) / (Sqrt(diff_x_C7_C20^2+diff_y_C7_C20^2+diff_z_C7_C20^2) * Sqrt(diff_x_H32_C20^2+diff_y_H32_C20^2+diff_z_H32_C20^2)) ); : 110.36636` prm !diff_x_C7_C20 = crxC7 - crxC20; : 0.48217` prm !diff_y_C7_C20 = cryC7 - cryC20; : 1.12086` prm !diff_z_C7_C20 = crzC7 - crzC20; : 0.92085` prm !diff_x_H33_C20 = crxH33 - crxC20; : 0.45696` prm !diff_y_H33_C20 = cryH33 - cryC20; : -0.84399` prm !diff_z_H33_C20 = crzH33 - crzC20; : 0.02901` prm !corr_ang_C7_C20_H33 = Rad * ArcCos( (diff_x_C7_C20 * diff_x_H33_C20 + diff_y_C7_C20 * diff_y_H33_C20 + diff_z_C7_C20 * diff_z_H33_C20 ) / (Sqrt(diff_x_C7_C20^2+diff_y_C7_C20^2+diff_z_C7_C20^2) * Sqrt(diff_x_H33_C20^2+diff_y_H33_C20^2+diff_z_H33_C20^2)) ); : 118.43651` prm !diff_x_C13_C20 = crxC13 - crxC20; : 0.74023` prm !diff_y_C13_C20 = cryC13 - cryC20; : 0.20205` prm !diff_z_C13_C20 = crzC13 - crzC20; : -1.32460` prm !diff_x_H32_C20 = crxH32 - crxC20; : -0.95683` prm !diff_y_H32_C20 = cryH32 - cryC20; : 0.02276` prm !diff_z_H32_C20 = crzH32 - crzC20; : -0.08165` prm !corr_ang_C13_C20_H32 = Rad * ArcCos( (diff_x_C13_C20 * diff_x_H32_C20 + diff_y_C13_C20 * diff_y_H32_C20 + diff_z_C13_C20 * diff_z_H32_C20 ) / (Sqrt(diff_x_C13_C20^2+diff_y_C13_C20^2+diff_z_C13_C20^2) * Sqrt(diff_x_H32_C20^2+diff_y_H32_C20^2+diff_z_H32_C20^2)) ); : 113.89090` prm !diff_x_C13_C20 = crxC13 - crxC20; : 0.74023` prm !diff_y_C13_C20 = cryC13 - cryC20; : 0.20205` prm !diff_z_C13_C20 = crzC13 - crzC20; : -1.32460` prm !diff_x_H33_C20 = crxH33 - crxC20; : 0.45696` prm !diff_y_H33_C20 = cryH33 - cryC20; : -0.84399` prm !diff_z_H33_C20 = crzH33 - crzC20; : 0.02901` prm !corr_ang_C13_C20_H33 = Rad * ArcCos( (diff_x_C13_C20 * diff_x_H33_C20 + diff_y_C13_C20 * diff_y_H33_C20 + diff_z_C13_C20 * diff_z_H33_C20 ) / (Sqrt(diff_x_C13_C20^2+diff_y_C13_C20^2+diff_z_C13_C20^2) * Sqrt(diff_x_H33_C20^2+diff_y_H33_C20^2+diff_z_H33_C20^2)) ); : 84.95354` prm !diff_x_H32_C20 = crxH32 - crxC20; : -0.95683` prm !diff_y_H32_C20 = cryH32 - cryC20; : 0.02276` prm !diff_z_H32_C20 = crzH32 - crzC20; : -0.08165` prm !diff_x_H33_C20 = crxH33 - crxC20; : 0.45696` prm !diff_y_H33_C20 = cryH33 - cryC20; : -0.84399` prm !diff_z_H33_C20 = crzH33 - crzC20; : 0.02901` prm !corr_ang_H32_C20_H33 = Rad * ArcCos( (diff_x_H32_C20 * diff_x_H33_C20 + diff_y_H32_C20 * diff_y_H33_C20 + diff_z_H32_C20 * diff_z_H33_C20 ) / (Sqrt(diff_x_H32_C20^2+diff_y_H32_C20^2+diff_z_H32_C20^2) * Sqrt(diff_x_H33_C20^2+diff_y_H33_C20^2+diff_z_H33_C20^2)) ); : 119.83079` prm !diff_x_C10_C25 = crxC10 - crxC25; : 0.48217` prm !diff_y_C10_C25 = cryC10 - cryC25; : 1.12086` prm !diff_z_C10_C25 = crzC10 - crzC25; : 0.92085` prm !diff_x_H34_C25 = crxH34 - crxC25; : 0.39907` prm !diff_y_H34_C25 = cryH34 - cryC25; : -0.85514` prm !diff_z_H34_C25 = crzH34 - crzC25; : -0.17549` prm !corr_ang_C10_C25_H34 = Rad * ArcCos( (diff_x_C10_C25 * diff_x_H34_C25 + diff_y_C10_C25 * diff_y_H34_C25 + diff_z_C10_C25 * diff_z_H34_C25 ) / (Sqrt(diff_x_C10_C25^2+diff_y_C10_C25^2+diff_z_C10_C25^2) * Sqrt(diff_x_H34_C25^2+diff_y_H34_C25^2+diff_z_H34_C25^2)) ); : 129.21539` prm !diff_x_C10_C25 = crxC10 - crxC25; : 0.48217` prm !diff_y_C10_C25 = cryC10 - cryC25; : 1.12086` prm !diff_z_C10_C25 = crzC10 - crzC25; : 0.92085` prm !diff_x_H35_C25 = crxH35 - crxC25; : -0.08730` prm !diff_y_H35_C25 = cryH35 - cryC25; : 0.41550` prm !diff_z_H35_C25 = crzH35 - crzC25; : -0.86083` prm !corr_ang_C10_C25_H35 = Rad * ArcCos( (diff_x_C10_C25 * diff_x_H35_C25 + diff_y_C10_C25 * diff_y_H35_C25 + diff_z_C10_C25 * diff_z_H35_C25 ) / (Sqrt(diff_x_C10_C25^2+diff_y_C10_C25^2+diff_z_C10_C25^2) * Sqrt(diff_x_H35_C25^2+diff_y_H35_C25^2+diff_z_H35_C25^2)) ); : 104.56848` prm !diff_x_C12_C25 = crxC12 - crxC25; : -1.50956` prm !diff_y_C12_C25 = cryC12 - cryC25; : -0.02053` prm !diff_z_C12_C25 = crzC12 - crzC25; : -0.25951` prm !diff_x_H34_C25 = crxH34 - crxC25; : 0.39907` prm !diff_y_H34_C25 = cryH34 - cryC25; : -0.85514` prm !diff_z_H34_C25 = crzH34 - crzC25; : -0.17549` prm !corr_ang_C12_C25_H34 = Rad * ArcCos( (diff_x_C12_C25 * diff_x_H34_C25 + diff_y_C12_C25 * diff_y_H34_C25 + diff_z_C12_C25 * diff_z_H34_C25 ) / (Sqrt(diff_x_C12_C25^2+diff_y_C12_C25^2+diff_z_C12_C25^2) * Sqrt(diff_x_H34_C25^2+diff_y_H34_C25^2+diff_z_H34_C25^2)) ); : 111.51861` prm !diff_x_C12_C25 = crxC12 - crxC25; : -1.50956` prm !diff_y_C12_C25 = cryC12 - cryC25; : -0.02053` prm !diff_z_C12_C25 = crzC12 - crzC25; : -0.25951` prm !diff_x_H35_C25 = crxH35 - crxC25; : -0.08730` prm !diff_y_H35_C25 = cryH35 - cryC25; : 0.41550` prm !diff_z_H35_C25 = crzH35 - crzC25; : -0.86083` prm !corr_ang_C12_C25_H35 = Rad * ArcCos( (diff_x_C12_C25 * diff_x_H35_C25 + diff_y_C12_C25 * diff_y_H35_C25 + diff_z_C12_C25 * diff_z_H35_C25 ) / (Sqrt(diff_x_C12_C25^2+diff_y_C12_C25^2+diff_z_C12_C25^2) * Sqrt(diff_x_H35_C25^2+diff_y_H35_C25^2+diff_z_H35_C25^2)) ); : 76.36332` prm !diff_x_H34_C25 = crxH34 - crxC25; : 0.39907` prm !diff_y_H34_C25 = cryH34 - cryC25; : -0.85514` prm !diff_z_H34_C25 = crzH34 - crzC25; : -0.17549` prm !diff_x_H35_C25 = crxH35 - crxC25; : -0.08730` prm !diff_y_H35_C25 = cryH35 - cryC25; : 0.41550` prm !diff_z_H35_C25 = crzH35 - crzC25; : -0.86083` prm !corr_ang_H34_C25_H35 = Rad * ArcCos( (diff_x_H34_C25 * diff_x_H35_C25 + diff_y_H34_C25 * diff_y_H35_C25 + diff_z_H34_C25 * diff_z_H35_C25 ) / (Sqrt(diff_x_H34_C25^2+diff_y_H34_C25^2+diff_z_H34_C25^2) * Sqrt(diff_x_H35_C25^2+diff_y_H35_C25^2+diff_z_H35_C25^2)) ); : 105.04053` prm !diff_x_C12_C26 = crxC12 - crxC26; : 0.47549` prm !diff_y_C12_C26 = cryC12 - cryC26; : 1.09892` prm !diff_z_C12_C26 = crzC12 - crzC26; : 0.95828` prm !diff_x_H37_C26 = crxH37 - crxC26; : 0.45529` prm !diff_y_H37_C26 = cryH37 - cryC26; : -0.78448` prm !diff_z_H37_C26 = crzH37 - crzC26; : 0.31318` prm !corr_ang_C12_C26_H37 = Rad * ArcCos( (diff_x_C12_C26 * diff_x_H37_C26 + diff_y_C12_C26 * diff_y_H37_C26 + diff_z_C12_C26 * diff_z_H37_C26 ) / (Sqrt(diff_x_C12_C26^2+diff_y_C12_C26^2+diff_z_C12_C26^2) * Sqrt(diff_x_H37_C26^2+diff_y_H37_C26^2+diff_z_H37_C26^2)) ); : 103.57748` prm !diff_x_C12_C26 = crxC12 - crxC26; : 0.47549` prm !diff_y_C12_C26 = cryC12 - cryC26; : 1.09892` prm !diff_z_C12_C26 = crzC12 - crzC26; : 0.95828` prm !diff_x_H38_C26 = crxH38 - crxC26; : 0.10787` prm !diff_y_H38_C26 = cryH38 - cryC26; : 0.44874` prm !diff_z_H38_C26 = crzH38 - crzC26; : -0.84243` prm !corr_ang_C12_C26_H38 = Rad * ArcCos( (diff_x_C12_C26 * diff_x_H38_C26 + diff_y_C12_C26 * diff_y_H38_C26 + diff_z_C12_C26 * diff_z_H38_C26 ) / (Sqrt(diff_x_C12_C26^2+diff_y_C12_C26^2+diff_z_C12_C26^2) * Sqrt(diff_x_H38_C26^2+diff_y_H38_C26^2+diff_z_H38_C26^2)) ); : 100.27883` prm !diff_x_C36_C26 = crxC36 - crxC26; : -1.52162` prm !diff_y_C36_C26 = cryC36 - cryC26; : -0.08646` prm !diff_z_C36_C26 = crzC36 - crzC26; : -0.15117` prm !diff_x_H37_C26 = crxH37 - crxC26; : 0.45529` prm !diff_y_H37_C26 = cryH37 - cryC26; : -0.78448` prm !diff_z_H37_C26 = crzH37 - crzC26; : 0.31318` prm !corr_ang_C36_C26_H37 = Rad * ArcCos( (diff_x_C36_C26 * diff_x_H37_C26 + diff_y_C36_C26 * diff_y_H37_C26 + diff_z_C36_C26 * diff_z_H37_C26 ) / (Sqrt(diff_x_C36_C26^2+diff_y_C36_C26^2+diff_z_C36_C26^2) * Sqrt(diff_x_H37_C26^2+diff_y_H37_C26^2+diff_z_H37_C26^2)) ); : 117.22332` prm !diff_x_C36_C26 = crxC36 - crxC26; : -1.52162` prm !diff_y_C36_C26 = cryC36 - cryC26; : -0.08646` prm !diff_z_C36_C26 = crzC36 - crzC26; : -0.15117` prm !diff_x_H38_C26 = crxH38 - crxC26; : 0.10787` prm !diff_y_H38_C26 = cryH38 - cryC26; : 0.44874` prm !diff_z_H38_C26 = crzH38 - crzC26; : -0.84243` prm !corr_ang_C36_C26_H38 = Rad * ArcCos( (diff_x_C36_C26 * diff_x_H38_C26 + diff_y_C36_C26 * diff_y_H38_C26 + diff_z_C36_C26 * diff_z_H38_C26 ) / (Sqrt(diff_x_C36_C26^2+diff_y_C36_C26^2+diff_z_C36_C26^2) * Sqrt(diff_x_H38_C26^2+diff_y_H38_C26^2+diff_z_H38_C26^2)) ); : 92.94479` prm !diff_x_H37_C26 = crxH37 - crxC26; : 0.45529` prm !diff_y_H37_C26 = cryH37 - cryC26; : -0.78448` prm !diff_z_H37_C26 = crzH37 - crzC26; : 0.31318` prm !diff_x_H38_C26 = crxH38 - crxC26; : 0.10787` prm !diff_y_H38_C26 = cryH38 - cryC26; : 0.44874` prm !diff_z_H38_C26 = crzH38 - crzC26; : -0.84243` prm !corr_ang_H37_C26_H38 = Rad * ArcCos( (diff_x_H37_C26 * diff_x_H38_C26 + diff_y_H37_C26 * diff_y_H38_C26 + diff_z_H37_C26 * diff_z_H38_C26 ) / (Sqrt(diff_x_H37_C26^2+diff_y_H37_C26^2+diff_z_H37_C26^2) * Sqrt(diff_x_H38_C26^2+diff_y_H38_C26^2+diff_z_H38_C26^2)) ); : 127.94230` prm !diff_x_C13_C28 = crxC13 - crxC28; : 0.42937` prm !diff_y_C13_C28 = cryC13 - cryC28; : 1.05186` prm !diff_z_C13_C28 = crzC13 - crzC28; : 1.02563` prm !diff_x_H39_C28 = crxH39 - crxC28; : -0.86515` prm !diff_y_H39_C28 = cryH39 - cryC28; : -0.06062` prm !diff_z_H39_C28 = crzH39 - crzC28; : -0.41187` prm !corr_ang_C13_C28_H39 = Rad * ArcCos( (diff_x_C13_C28 * diff_x_H39_C28 + diff_y_C13_C28 * diff_y_H39_C28 + diff_z_C13_C28 * diff_z_H39_C28 ) / (Sqrt(diff_x_C13_C28^2+diff_y_C13_C28^2+diff_z_C13_C28^2) * Sqrt(diff_x_H39_C28^2+diff_y_H39_C28^2+diff_z_H39_C28^2)) ); : 125.70614` prm !diff_x_C13_C28 = crxC13 - crxC28; : 0.42937` prm !diff_y_C13_C28 = cryC13 - cryC28; : 1.05186` prm !diff_z_C13_C28 = crzC13 - crzC28; : 1.02563` prm !diff_x_H40_C28 = crxH40 - crxC28; : 0.36065` prm !diff_y_H40_C28 = cryH40 - cryC28; : -0.86300` prm !diff_z_H40_C28 = crzH40 - crzC28; : 0.21674` prm !corr_ang_C13_C28_H40 = Rad * ArcCos( (diff_x_C13_C28 * diff_x_H40_C28 + diff_y_C13_C28 * diff_y_H40_C28 + diff_z_C13_C28 * diff_z_H40_C28 ) / (Sqrt(diff_x_C13_C28^2+diff_y_C13_C28^2+diff_z_C13_C28^2) * Sqrt(diff_x_H40_C28^2+diff_y_H40_C28^2+diff_z_H40_C28^2)) ); : 111.16610` prm !diff_x_C36_C28 = crxC36 - crxC28; : 0.70285` prm !diff_y_C36_C28 = cryC36 - cryC28; : 0.08131` prm !diff_z_C36_C28 = crzC36 - crzC28; : -1.35657` prm !diff_x_H39_C28 = crxH39 - crxC28; : -0.86515` prm !diff_y_H39_C28 = cryH39 - cryC28; : -0.06062` prm !diff_z_H39_C28 = crzH39 - crzC28; : -0.41187` prm !corr_ang_C36_C28_H39 = Rad * ArcCos( (diff_x_C36_C28 * diff_x_H39_C28 + diff_y_C36_C28 * diff_y_H39_C28 + diff_z_C36_C28 * diff_z_H39_C28 ) / (Sqrt(diff_x_C36_C28^2+diff_y_C36_C28^2+diff_z_C36_C28^2) * Sqrt(diff_x_H39_C28^2+diff_y_H39_C28^2+diff_z_H39_C28^2)) ); : 92.11719` prm !diff_x_C36_C28 = crxC36 - crxC28; : 0.70285` prm !diff_y_C36_C28 = cryC36 - cryC28; : 0.08131` prm !diff_z_C36_C28 = crzC36 - crzC28; : -1.35657` prm !diff_x_H40_C28 = crxH40 - crxC28; : 0.36065` prm !diff_y_H40_C28 = cryH40 - cryC28; : -0.86300` prm !diff_z_H40_C28 = crzH40 - crzC28; : 0.21674` prm !corr_ang_C36_C28_H40 = Rad * ArcCos( (diff_x_C36_C28 * diff_x_H40_C28 + diff_y_C36_C28 * diff_y_H40_C28 + diff_z_C36_C28 * diff_z_H40_C28 ) / (Sqrt(diff_x_C36_C28^2+diff_y_C36_C28^2+diff_z_C36_C28^2) * Sqrt(diff_x_H40_C28^2+diff_y_H40_C28^2+diff_z_H40_C28^2)) ); : 94.32269` prm !diff_x_H39_C28 = crxH39 - crxC28; : -0.86515` prm !diff_y_H39_C28 = cryH39 - cryC28; : -0.06062` prm !diff_z_H39_C28 = crzH39 - crzC28; : -0.41187` prm !diff_x_H40_C28 = crxH40 - crxC28; : 0.36065` prm !diff_y_H40_C28 = cryH40 - cryC28; : -0.86300` prm !diff_z_H40_C28 = crzH40 - crzC28; : 0.21674` prm !corr_ang_H39_C28_H40 = Rad * ArcCos( (diff_x_H39_C28 * diff_x_H40_C28 + diff_y_H39_C28 * diff_y_H40_C28 + diff_z_H39_C28 * diff_z_H40_C28 ) / (Sqrt(diff_x_H39_C28^2+diff_y_H39_C28^2+diff_z_H39_C28^2) * Sqrt(diff_x_H40_C28^2+diff_y_H40_C28^2+diff_z_H40_C28^2)) ); : 112.24554` prm !diff_x_C26_C36 = crxC26 - crxC36; : 1.52162` prm !diff_y_C26_C36 = cryC26 - cryC36; : 0.08646` prm !diff_z_C26_C36 = crzC26 - crzC36; : 0.15117` prm !diff_x_H41_C36 = crxH41 - crxC36; : -0.12060` prm !diff_y_H41_C36 = cryH41 - cryC36; : -0.49754` prm !diff_z_H41_C36 = crzH41 - crzC36; : -0.81247` prm !corr_ang_C26_C36_H41 = Rad * ArcCos( (diff_x_C26_C36 * diff_x_H41_C36 + diff_y_C26_C36 * diff_y_H41_C36 + diff_z_C26_C36 * diff_z_H41_C36 ) / (Sqrt(diff_x_C26_C36^2+diff_y_C26_C36^2+diff_z_C26_C36^2) * Sqrt(diff_x_H41_C36^2+diff_y_H41_C36^2+diff_z_H41_C36^2)) ); : 103.74048` prm !diff_x_C26_C36 = crxC26 - crxC36; : 1.52162` prm !diff_y_C26_C36 = cryC26 - cryC36; : 0.08646` prm !diff_z_C26_C36 = crzC26 - crzC36; : 0.15117` prm !diff_x_H42_C36 = crxH42 - crxC36; : -0.51092` prm !diff_y_H42_C36 = cryH42 - cryC36; : 0.57322` prm !diff_z_H42_C36 = crzH42 - crzC36; : -0.57565` prm !corr_ang_C26_C36_H42 = Rad * ArcCos( (diff_x_C26_C36 * diff_x_H42_C36 + diff_y_C26_C36 * diff_y_H42_C36 + diff_z_C26_C36 * diff_z_H42_C36 ) / (Sqrt(diff_x_C26_C36^2+diff_y_C26_C36^2+diff_z_C26_C36^2) * Sqrt(diff_x_H42_C36^2+diff_y_H42_C36^2+diff_z_H42_C36^2)) ); : 123.67096` prm !diff_x_C28_C36 = crxC28 - crxC36; : -0.70285` prm !diff_y_C28_C36 = cryC28 - cryC36; : -0.08131` prm !diff_z_C28_C36 = crzC28 - crzC36; : 1.35657` prm !diff_x_H41_C36 = crxH41 - crxC36; : -0.12060` prm !diff_y_H41_C36 = cryH41 - cryC36; : -0.49754` prm !diff_z_H41_C36 = crzH41 - crzC36; : -0.81247` prm !corr_ang_C28_C36_H41 = Rad * ArcCos( (diff_x_C28_C36 * diff_x_H41_C36 + diff_y_C28_C36 * diff_y_H41_C36 + diff_z_C28_C36 * diff_z_H41_C36 ) / (Sqrt(diff_x_C28_C36^2+diff_y_C28_C36^2+diff_z_C28_C36^2) * Sqrt(diff_x_H41_C36^2+diff_y_H41_C36^2+diff_z_H41_C36^2)) ); : 131.67675` prm !diff_x_C28_C36 = crxC28 - crxC36; : -0.70285` prm !diff_y_C28_C36 = cryC28 - cryC36; : -0.08131` prm !diff_z_C28_C36 = crzC28 - crzC36; : 1.35657` prm !diff_x_H42_C36 = crxH42 - crxC36; : -0.51092` prm !diff_y_H42_C36 = cryH42 - cryC36; : 0.57322` prm !diff_z_H42_C36 = crzH42 - crzC36; : -0.57565` prm !corr_ang_C28_C36_H42 = Rad * ArcCos( (diff_x_C28_C36 * diff_x_H42_C36 + diff_y_C28_C36 * diff_y_H42_C36 + diff_z_C28_C36 * diff_z_H42_C36 ) / (Sqrt(diff_x_C28_C36^2+diff_y_C28_C36^2+diff_z_C28_C36^2) * Sqrt(diff_x_H42_C36^2+diff_y_H42_C36^2+diff_z_H42_C36^2)) ); : 108.60360` prm !diff_x_H41_C36 = crxH41 - crxC36; : -0.12060` prm !diff_y_H41_C36 = cryH41 - cryC36; : -0.49754` prm !diff_z_H41_C36 = crzH41 - crzC36; : -0.81247` prm !diff_x_H42_C36 = crxH42 - crxC36; : -0.51092` prm !diff_y_H42_C36 = cryH42 - cryC36; : 0.57322` prm !diff_z_H42_C36 = crzH42 - crzC36; : -0.57565` prm !corr_ang_H41_C36_H42 = Rad * ArcCos( (diff_x_H41_C36 * diff_x_H42_C36 + diff_y_H41_C36 * diff_y_H42_C36 + diff_z_H41_C36 * diff_z_H42_C36 ) / (Sqrt(diff_x_H41_C36^2+diff_y_H41_C36^2+diff_z_H41_C36^2) * Sqrt(diff_x_H42_C36^2+diff_y_H42_C36^2+diff_z_H42_C36^2)) ); : 74.63972` prm !angle_weight 0 Angle_Distance_Restrain( corr_ang_C2_C1_C3 , 111.258 , 116.21015`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C2_C1_C5 , 111.831 , 114.92553`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C3_C1_C5 , 111.425 , 111.28771`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C2_C6 , 110.809 , 109.64067`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C2_C7 , 111.07 , 108.97936`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C6_C2_C7 , 112.15 , 114.89725`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C3_C9 , 111.278 , 110.38609`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C3_C10 , 111.179 , 116.68397`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C9_C3_C10 , 111.792 , 110.69983`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C5_C12 , 111.831 , 114.92553`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C5_C13 , 111.425 , 111.28771`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C12_C5_C13 , 111.258 , 116.21015`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C2_C6_C15 , 111.974 , 114.21487`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C2_C7_C20 , 112.173 , 115.00598`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C3_C9_C15 , 112.334 , 115.38792`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C3_C10_C25 , 112.184 , 105.78013`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C5_C12_C25 , 111.07 , 108.97936`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C5_C12_C26 , 110.809 , 109.64067`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C25_C12_C26 , 112.15 , 114.89725`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C5_C13_C20 , 111.179 , 116.68397`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C5_C13_C28 , 111.278 , 110.38609`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C20_C13_C28 , 111.792 , 110.69983`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C6_C15_C9 , 111.028 , 111.83165`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C7_C20_C13 , 112.184 , 105.78013`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C10_C25_C12 , 112.173 , 115.00598`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C12_C26_C36 , 111.974 , 114.21487`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C13_C28_C36 , 112.334 , 115.38792`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C26_C36_C28 , 111.028 , 111.83165`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H23_C10_C25 , 110.314 , 110.36636`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H18_C7_C20 , 109.26 , 129.21539`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H19_C7_C20 , 110.304 , 104.56848`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H24_C10_C25 , 109.486 , 118.43651`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H4_C1_C5 , 107.41 , 80.13944`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C3_C1_H4 , 107.431 , 123.88034`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C2_H8 , 107.068 , 95.99197`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C6_C2_H8 , 107.721 , 96.84874`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C7_C2_H8 , 107.782 , 128.24510`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C3_H11 , 106.825 , 101.69565`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C9_C3_H11 , 107.904 , 101.93112`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C10_C3_H11 , 107.609 , 114.18468`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C1_C5_H14 , 107.41 , 80.13944`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C12_C5_H14 , 107.215 , 105.50709`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C13_C5_H14 , 107.431 , 123.88034`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C2_C6_H16 , 108.745 , 103.57748`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C2_C6_H17 , 109.942 , 100.27883`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C15_C6_H16 , 109.315 , 117.22332`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C15_C6_H17 , 110.532 , 92.94479`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H16_C6_H17 , 106.146 , 127.94230`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C2_C7_H18 , 108.898 , 111.51861`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C2_C7_H19 , 109.751 , 76.36332`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H18_C7_H19 , 106.27 , 105.04053`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C3_C9_H21 , 109.499 , 125.70614`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C3_C9_H22 , 108.716 , 111.16610`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C15_C9_H21 , 110.548 , 92.11719`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C15_C9_H22 , 109.314 , 94.32269`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H21_C9_H22 , 106.227 , 112.24554`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C3_C10_H23 , 109.742 , 113.89090`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C3_C10_H24 , 108.807 , 84.95354`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H23_C10_H24 , 106.113 , 119.83079`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C5_C12_H27 , 107.068 , 95.99197`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C25_C12_H27 , 107.782 , 128.24510`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C26_C12_H27 , 107.721 , 96.84874`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C5_C13_H29 , 106.825 , 101.69565`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C20_C13_H29 , 107.609 , 114.18468`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C28_C13_H29 , 107.904 , 101.93112`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C6_C15_H30 , 110.462 , 103.74048`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C6_C15_H31 , 109.31 , 123.67096`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C9_C15_H30 , 110.516 , 131.67675`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C9_C15_H31 , 109.158 , 108.60360`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H30_C15_H31 , 106.236 , 74.63972`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C2_C1_H4 , 107.215 , 105.50709`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C7_C20_H32 , 110.315 , 110.36636`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C7_C20_H33 , 109.486 , 118.43651`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C13_C20_H32 , 109.742 , 113.89090`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C13_C20_H33 , 108.807 , 84.95354`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H32_C20_H33 , 106.113 , 119.83079`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C10_C25_H34 , 109.26 , 129.21539`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C10_C25_H35 , 110.304 , 104.56848`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C12_C25_H34 , 108.898 , 111.51861`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C12_C25_H35 , 109.751 , 76.36332`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H34_C25_H35 , 106.27 , 105.04053`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C12_C26_H37 , 108.745 , 103.57748`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C12_C26_H38 , 109.942 , 100.27883`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C36_C26_H37 , 109.315 , 117.22332`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C36_C26_H38 , 110.532 , 92.94479`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H37_C26_H38 , 106.146 , 127.94230`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C13_C28_H39 , 109.499 , 125.70614`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C13_C28_H40 , 108.716 , 111.16610`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C36_C28_H39 , 110.548 , 92.11719`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C36_C28_H40 , 109.314 , 94.32269`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H39_C28_H40 , 106.227 , 112.24554`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C26_C36_H41 , 110.462 , 103.74048`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C26_C36_H42 , 109.31 , 123.67096`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C28_C36_H41 , 110.516 , 131.67675`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_C28_C36_H42 , 109.158 , 108.60360`, 0, angle_weight ) Angle_Distance_Restrain( corr_ang_H41_C36_H42 , 106.236 , 74.63972`, 0, angle_weight ) Out_CIF_ADPs_TLS( "C:\Data_Win\KOFHOC\Exp\Rietveld\TLS\Final\KOFHOC01_for_ESI.cif" ) xdd_out "C:\Data_Win\KOFHOC\Exp\Rietveld\TLS\Final\KOFHOC01_for_ESI_profile.txt" load out_record out_fmt out_eqn { " %11.5f " = X; " %11.5f " = Yobs; " %11.5f " = Ycalc; " %11.5f\n" = SigmaYobs; } phase_out "C:\Data_Win\KOFHOC\Exp\Rietveld\TLS\Final\KOFHOC01_for_ESI_tickmarks.txt" load out_record out_fmt out_eqn { " %11.5f -200\n" = 2.0 * Rad * Th; } macro Out_CIF_ADPs_TLS( file ) { out file Out_String("data_\n") Out(Get(a), "_cell_length_a %V") Out(Get(b), "\n_cell_length_b %V") Out(Get(c), "\n_cell_length_c %V") Out(Get(al), "\n_cell_angle_alpha %V") Out(Get(be), "\n_cell_angle_beta %V") Out(Get(ga), "\n_cell_angle_gamma %V") Out(Get(cell_volume), "\n_cell_volume %V") Out(Get(sp_grp_char), "\n_symmetry_space_group_name_H-M %s") Out_String("\nloop_") Out_String("\n_symmetry_equiv_pos_as_xyz") Out(Get(sp_xyzs_txt), "%s") Out_String("\nloop_") Out_String("\n_atom_site_label") Out_String("\n_atom_site_type_symbol") Out_String("\n_atom_site_symmetry_multiplicity") Out_String("\n_atom_site_fract_x") Out_String("\n_atom_site_fract_y") Out_String("\n_atom_site_fract_z") Out_String("\n_atom_site_occupancy") atom_out file append load out_record out_fmt out_eqn { "\n%s" = Get_From_String(Get(current_atom), site); " %s" = Get_From_String(Get(current_atom), atom); " %3.0f" = Get_From_String(Get(current_atom), num_posns); " %V" = Get_From_String(Get(current_atom), x); " %V" = Get_From_String(Get(current_atom), y); " %V" = Get_From_String(Get(current_atom), z); " %V" = Get_From_String(Get(current_atom), occ); } out file append Out_String("\nloop_") Out_String("\n_atom_site_aniso_label") Out_String("\n_atom_site_aniso_U_11") Out_String("\n_atom_site_aniso_U_22") Out_String("\n_atom_site_aniso_U_33") Out_String("\n_atom_site_aniso_U_12") Out_String("\n_atom_site_aniso_U_13") Out_String("\n_atom_site_aniso_U_23") atom_out file append adps load out_record out_fmt out_eqn { "\n%s" = Get_From_String(Get(current_atom), site); " %V" = Get_From_String(Get(current_atom), u11); " %V" = Get_From_String(Get(current_atom), u22); " %V" = Get_From_String(Get(current_atom), u33); " %V" = Get_From_String(Get(current_atom), u12); " %V" = Get_From_String(Get(current_atom), u13); " %V" = Get_From_String(Get(current_atom), u23); } out file append Out_String("\n") }