[Fri Jul 25 15:24:04 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1' MedeA version 3.8.1 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Geometry optimization (atom positions) VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh. This corresponds to actual k-spacings of 0.343 x 0.343 x 0.343 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. Other non-default parameters: VASP version is for GPUs ========================================== Using version 4.0 GGA-PBE / PAW potentials: C PAW_PBE C 08Apr2002 H PAW_PBE H 15Jun2001 O PAW_PBE O 08Apr2002 N PAW_PBE N 08Apr2002 F PAW_PBE F 08Apr2002 There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV stdout ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from VASP.out or OSZICAR.out. ========================================================= ========================================================= VASP energy: -3559.123746 eV for C276N12O36F36H170 cell Initial VASP energy: -3250.181400 eV for C276N12O36F36H170 cell Relaxation energy: -308.942346 eV gained after 100 optimization steps. Electronic contributions: Empirical Formula Cell C138N6O18F18H85 (C138N6O18F18H85)2 ----------------- ----------------- VASP Energy -1779.561873 -3559.123746 eV = -171701.577 -343403.154 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 18.307219 b 18.307219 c 18.307219 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 6135.742926 Ang^3 Density: 1.330 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: 538.135 MPa = 5.381 kbar XX YY ZZ YZ XZ XY Stress: -0.175 -0.376 -1.063 -0.487 0.158 0.069 GPa = -1.754 -3.756 -10.634 -4.871 1.578 0.692 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- BPADA_6FPDA_unit_1::C1 0.9138 0.1539 0.3071 0.9583 0.1681 0.3569 BPADA_6FPDA_unit_1::H1 0.8446 0.3162 0.3643 0.8847 0.3331 0.4017 BPADA_6FPDA_unit_1::C2 0.8891 0.2078 0.3530 0.9406 0.2294 0.3981 BPADA_6FPDA_unit_1::C3 0.8677 0.2753 0.3277 0.9012 0.2870 0.3679 BPADA_6FPDA_unit_1::C4 0.9226 0.1646 0.2346 0.9413 0.1630 0.2834 BPADA_6FPDA_unit_1::H2 0.9415 0.1207 0.1991 0.9598 0.1168 0.2505 BPADA_6FPDA_unit_1::C5 0.9066 0.2336 0.2063 0.9162 0.2272 0.2513 BPADA_6FPDA_unit_1::C6 0.8764 0.2892 0.2523 0.8901 0.2864 0.2926 BPADA_6FPDA_unit_1::H3 0.8602 0.3417 0.2293 0.8681 0.3347 0.2652 BPADA_6FPDA_unit_1::C7 0.8889 0.1796 0.4320 0.9807 0.2244 0.4678 BPADA_6FPDA_unit_1::C8 0.9295 0.0842 0.3501 0.0145 0.1254 0.3964 BPADA_6FPDA_unit_1::O1 0.8684 0.2223 0.4986 0.9820 0.2687 0.5194 BPADA_6FPDA_unit_1::O2 0.9557 0.0133 0.3187 0.0511 0.0742 0.3727 BPADA_6FPDA_unit_1::O3 0.9214 0.2481 0.1293 0.9328 0.2377 0.1781 BPADA_6FPDA_unit_1::C9 0.0025 0.2468 0.1199 0.0086 0.2373 0.1657 BPADA_6FPDA_unit_1::H4 0.1593 0.1826 0.2016 0.1759 0.1996 0.2340 BPADA_6FPDA_unit_1::C10 0.0477 0.2119 0.1725 0.0627 0.2152 0.2145 BPADA_6FPDA_unit_1::H5 0.0234 0.1867 0.2208 0.0508 0.1976 0.2693 BPADA_6FPDA_unit_1::C11 0.1243 0.2103 0.1623 0.1358 0.2193 0.1947 BPADA_6FPDA_unit_1::C12 0.0332 0.2805 0.0601 0.0294 0.2711 0.1011 BPADA_6FPDA_unit_1::H6 0.9982 0.3062 0.0194 0.9866 0.2967 0.0694 BPADA_6FPDA_unit_1::C13 0.1088 0.2813 0.0513 0.1023 0.2771 0.0829 BPADA_6FPDA_unit_1::H7 0.1326 0.3108 0.0064 0.1163 0.3066 0.0337 BPADA_6FPDA_unit_1::C14 0.1544 0.2448 0.1005 0.1576 0.2479 0.1275 BPADA_6FPDA_unit_1::C15 0.2369 0.2448 0.0845 0.2368 0.2492 0.1036 BPADA_6FPDA_unit_1::C16 0.2643 0.1675 0.0650 0.2580 0.1766 0.0666 BPADA_6FPDA_unit_1::H8 0.3771 0.0294 0.1219 0.3616 0.0288 0.1098 BPADA_6FPDA_unit_1::C17 0.3111 0.1282 0.1113 0.2981 0.1272 0.1068 BPADA_6FPDA_unit_1::H9 0.3261 0.1503 0.1646 0.3086 0.1416 0.1627 BPADA_6FPDA_unit_1::C18 0.3383 0.0596 0.0882 0.3236 0.0617 0.0792 BPADA_6FPDA_unit_1::C19 0.2431 0.1376 0.9984 0.2431 0.1550 0.9948 BPADA_6FPDA_unit_1::H10 0.2072 0.1684 0.9627 0.2141 0.1911 0.9579 BPADA_6FPDA_unit_1::C20 0.2679 0.0690 0.9773 0.2609 0.0857 0.9682 BPADA_6FPDA_unit_1::H11 0.2492 0.0453 0.9262 0.2459 0.0705 0.9130 BPADA_6FPDA_unit_1::C21 0.3162 0.0305 0.0216 0.2990 0.0367 0.0125 BPADA_6FPDA_unit_1::O4 0.3449 0.9581 0.9976 0.3201 0.9651 -0.0060 BPADA_6FPDA_unit_1::C22 0.2843 0.9033 0.9923 0.2716 0.9092 0.9806 BPADA_6FPDA_unit_1::H12 0.2358 0.7330 0.0581 0.2681 0.7236 0.0134 BPADA_6FPDA_unit_1::C23 0.2879 0.8376 0.0348 0.2951 0.8380 0.0001 BPADA_6FPDA_unit_1::H13 0.3321 0.8299 0.0741 0.3490 0.8323 0.0247 BPADA_6FPDA_unit_1::C24 0.2342 0.7829 0.0258 0.2510 0.7764 -0.0077 BPADA_6FPDA_unit_1::C25 0.2245 0.9148 0.9437 0.2036 0.9176 0.9469 BPADA_6FPDA_unit_1::H14 0.2187 0.9658 0.9136 0.1813 0.9694 0.9295 BPADA_6FPDA_unit_1::C26 0.1736 0.8588 0.9364 0.1643 0.8544 0.9336 BPADA_6FPDA_unit_1::C27 0.1794 0.7946 0.9750 0.1849 0.7849 0.9559 BPADA_6FPDA_unit_1::C28 0.2794 0.2780 0.1493 0.2866 0.2656 0.1693 BPADA_6FPDA_unit_1::C29 0.2462 0.2918 0.0162 0.2499 0.3114 0.0510 BPADA_6FPDA_unit_1::C30 0.1048 0.8560 0.8864 0.1034 0.8468 0.8820 BPADA_6FPDA_unit_1::C31 0.1165 0.7422 0.9533 0.1352 0.7304 0.9218 BPADA_6FPDA_unit_1::N2 0.0688 0.7821 0.8985 0.0830 0.7719 0.8798 BPADA_6FPDA_unit_1::H15 0.2589 0.3327 0.1608 0.2773 0.3221 0.1874 BPADA_6FPDA_unit_1::H16 0.3374 0.2811 0.1355 0.3438 0.2599 0.1518 BPADA_6FPDA_unit_1::H17 0.2724 0.2437 0.1974 0.2776 0.2293 0.2159 BPADA_6FPDA_unit_1::H18 0.2192 0.2647 0.9711 0.2221 0.3023 0.9990 BPADA_6FPDA_unit_1::H19 0.3041 0.2978 0.0040 0.3085 0.3147 0.0403 BPADA_6FPDA_unit_1::H20 0.2219 0.3456 0.0250 0.2309 0.3633 0.0738 BPADA_6FPDA_unit_1::O5 0.1052 0.6661 0.9814 0.1396 0.6639 0.9239 BPADA_6FPDA_unit_1::O6 0.0791 0.9150 0.8359 0.0797 0.8949 0.8424 BPADA_6FPDA_unit_1::C32 0.9977 0.7530 0.8622 0.0187 0.7467 0.8436 BPADA_6FPDA_unit_1::H21 0.8670 0.8007 0.7371 0.8558 0.8185 0.7962 BPADA_6FPDA_unit_1::C33 0.9605 0.7950 0.8100 0.9636 0.7975 0.8280 BPADA_6FPDA_unit_1::H22 0.9821 0.8476 0.7938 0.9726 0.8554 0.8357 BPADA_6FPDA_unit_1::C34 0.8947 0.7688 0.7785 0.8953 0.7754 0.8053 BPADA_6FPDA_unit_1::C35 0.9706 0.6841 0.8809 0.0048 0.6737 0.8253 BPADA_6FPDA_unit_1::H23 0.0004 0.6499 0.9191 0.0469 0.6323 0.8332 BPADA_6FPDA_unit_1::C36 0.9045 0.6588 0.8499 0.9349 0.6521 0.8018 BPADA_6FPDA_unit_1::H24 0.8837 0.6061 0.8644 0.9274 0.5943 0.7898 BPADA_6FPDA_unit_1::C37 0.8659 0.7017 0.8002 0.8762 0.7016 0.7970 BPADA_6FPDA_unit_1::C38 0.7911 0.6735 0.7687 0.7944 0.6852 0.7783 BPADA_6FPDA_unit_1::C39 0.7819 0.6970 0.6884 0.7836 0.7025 0.6974 BPADA_6FPDA_unit_1::H25 0.7838 0.8497 0.5825 0.7605 0.8484 0.5842 BPADA_6FPDA_unit_1::C40 0.7831 0.7708 0.6701 0.7741 0.7744 0.6738 BPADA_6FPDA_unit_1::H26 0.7838 0.8119 0.7131 0.7709 0.8197 0.7117 BPADA_6FPDA_unit_1::C41 0.7829 0.7921 0.5966 0.7685 0.7918 0.6006 BPADA_6FPDA_unit_1::C42 0.7739 0.6443 0.6334 0.7868 0.6475 0.6445 BPADA_6FPDA_unit_1::H27 0.7683 0.5868 0.6478 0.7937 0.5903 0.6583 BPADA_6FPDA_unit_1::C43 0.7730 0.6656 0.5597 0.7808 0.6634 0.5710 BPADA_6FPDA_unit_1::H28 0.7656 0.6250 0.5169 0.7837 0.6200 0.5306 BPADA_6FPDA_unit_1::C44 0.7812 0.7391 0.5413 0.7729 0.7359 0.5483 BPADA_6FPDA_unit_1::C45 0.7896 0.5904 0.7733 0.7657 0.6048 0.7912 BPADA_6FPDA_unit_1::C46 0.7273 0.7043 0.8140 0.7409 0.7325 0.8272 BPADA_6FPDA_unit_1::F1 0.6570 0.6750 0.7851 0.6700 0.7179 0.8090 BPADA_6FPDA_unit_1::F2 0.7360 0.6821 0.8919 0.7485 0.7194 0.8995 BPADA_6FPDA_unit_1::F3 0.7273 0.7853 0.8088 0.7469 0.8069 0.8210 BPADA_6FPDA_unit_1::F4 0.8522 0.5597 0.7313 0.8143 0.5532 0.7679 BPADA_6FPDA_unit_1::F5 0.7952 0.5685 0.8505 0.7513 0.5883 0.8627 BPADA_6FPDA_unit_1::F6 0.7197 0.5627 0.7429 0.7024 0.5918 0.7549 BPADA_6FPDA_unit_1::N3 0.9139 0.1008 0.4293 0.0228 0.1603 0.4635 BPADA_6FPDA_unit_2::C1 0.8093 0.8324 0.3484 0.7929 0.8229 0.3714 BPADA_6FPDA_unit_2::H1 0.7869 0.6856 0.2374 0.8456 0.6793 0.2658 BPADA_6FPDA_unit_2::C2 0.7970 0.7618 0.3266 0.8124 0.7517 0.3538 BPADA_6FPDA_unit_2::C3 0.7985 0.7414 0.2538 0.8305 0.7343 0.2826 BPADA_6FPDA_unit_2::C4 0.8240 0.8876 0.2988 0.7939 0.8807 0.3233 BPADA_6FPDA_unit_2::H2 0.8294 0.9433 0.3164 0.7808 0.9341 0.3446 BPADA_6FPDA_unit_2::C5 0.8308 0.8686 0.2238 0.8118 0.8632 0.2510 BPADA_6FPDA_unit_2::C6 0.8158 0.7954 0.2011 0.8262 0.7905 0.2324 BPADA_6FPDA_unit_2::H3 0.8176 0.7813 0.1436 0.8338 0.7820 0.1748 BPADA_6FPDA_unit_2::C7 0.7825 0.7130 0.3944 0.8021 0.7051 0.4178 BPADA_6FPDA_unit_2::C8 0.8041 0.8377 0.4330 0.7664 0.8246 0.4466 BPADA_6FPDA_unit_2::O1 0.7674 0.6324 0.3940 0.8128 0.6393 0.4231 BPADA_6FPDA_unit_2::O2 0.8148 0.9050 0.4786 0.7405 0.8765 0.4793 BPADA_6FPDA_unit_2::O3 0.8531 0.9252 0.1680 0.8188 0.9081 0.1922 BPADA_6FPDA_unit_2::C9 0.7946 0.9814 0.1608 0.7816 0.9729 0.1821 BPADA_6FPDA_unit_2::H4 0.7017 0.0776 0.0319 0.7448 0.0833 0.0390 BPADA_6FPDA_unit_2::C10 0.7748 0.0077 0.0918 0.7799 -0.0003 0.1114 BPADA_6FPDA_unit_2::H5 0.8038 0.9895 0.0438 0.8072 -0.0318 0.0696 BPADA_6FPDA_unit_2::C11 0.7174 0.0573 0.0850 0.7456 0.0654 0.0953 BPADA_6FPDA_unit_2::C12 0.7591 0.0069 0.2227 0.7473 0.0126 0.2364 BPADA_6FPDA_unit_2::H6 0.7752 0.9875 0.2763 0.7406 0.9941 0.2918 BPADA_6FPDA_unit_2::C13 0.7027 0.0569 0.2158 0.7173 0.0799 0.2195 BPADA_6FPDA_unit_2::H7 0.6757 0.0779 0.2646 0.6909 0.1072 0.2644 BPADA_6FPDA_unit_2::C14 0.6804 0.0804 0.1463 0.7140 0.1087 0.1488 BPADA_6FPDA_unit_2::C15 0.6138 0.1298 0.1393 0.6600 0.1710 0.1330 BPADA_6FPDA_unit_2::C16 0.6259 0.2010 0.1862 0.6624 0.2333 0.1895 BPADA_6FPDA_unit_2::H8 0.5930 0.2640 0.3571 0.6111 0.2654 0.3650 BPADA_6FPDA_unit_2::C17 0.6013 0.2027 0.2588 0.6300 0.2235 0.2579 BPADA_6FPDA_unit_2::H9 0.5716 0.1565 0.2810 0.6043 0.1719 0.2720 BPADA_6FPDA_unit_2::C18 0.6144 0.2626 0.3022 0.6308 0.2777 0.3112 BPADA_6FPDA_unit_2::C19 0.6626 0.2620 0.1574 0.6895 0.3033 0.1731 BPADA_6FPDA_unit_2::H10 0.6807 0.2624 0.1006 0.7103 0.3182 0.1194 BPADA_6FPDA_unit_2::C20 0.6763 0.3225 0.2027 0.6849 0.3593 0.2242 BPADA_6FPDA_unit_2::H11 0.7038 0.3706 0.1810 0.6990 0.4146 0.2095 BPADA_6FPDA_unit_2::C21 0.6539 0.3210 0.2759 0.6579 0.3460 0.2942 BPADA_6FPDA_unit_2::O4 0.6713 0.3829 0.3258 0.6586 0.4019 0.3475 BPADA_6FPDA_unit_2::C22 0.6055 0.4293 0.3336 0.5918 0.4311 0.3653 BPADA_6FPDA_unit_2::H12 0.4193 0.4185 0.3660 0.4087 0.3930 0.3631 BPADA_6FPDA_unit_2::C23 0.5355 0.3967 0.3500 0.5268 0.3904 0.3661 BPADA_6FPDA_unit_2::H13 0.5311 0.3381 0.3598 0.5287 0.3315 0.3600 BPADA_6FPDA_unit_2::C24 0.4728 0.4413 0.3530 0.4590 0.4250 0.3676 BPADA_6FPDA_unit_2::C25 0.6111 0.5052 0.3233 0.5912 0.5067 0.3767 BPADA_6FPDA_unit_2::H14 0.6639 0.5312 0.3131 0.6424 0.5373 0.3783 BPADA_6FPDA_unit_2::C26 0.5488 0.5453 0.3264 0.5233 0.5402 0.3764 BPADA_6FPDA_unit_2::C27 0.4816 0.5145 0.3391 0.4582 0.5011 0.3694 BPADA_6FPDA_unit_2::C28 0.5509 0.0815 0.1703 0.5871 0.1273 0.1363 BPADA_6FPDA_unit_2::C29 0.6001 0.1490 0.0581 0.6603 0.2045 0.0578 BPADA_6FPDA_unit_2::C30 0.5407 0.6275 0.3149 0.5066 0.6191 0.3709 BPADA_6FPDA_unit_2::C31 0.4226 0.5735 0.3349 0.3985 0.5531 0.3555 BPADA_6FPDA_unit_2::N2 0.4608 0.6438 0.3159 0.4316 0.6249 0.3536 BPADA_6FPDA_unit_2::H15 0.5526 0.0293 0.1426 0.5932 0.0797 0.1003 BPADA_6FPDA_unit_2::H16 0.4965 0.1060 0.1625 0.5402 0.1592 0.1193 BPADA_6FPDA_unit_2::H17 0.5618 0.0726 0.2285 0.5812 0.1062 0.1908 BPADA_6FPDA_unit_2::H18 0.6452 0.1819 0.0378 0.7025 0.2440 0.0452 BPADA_6FPDA_unit_2::H19 0.5492 0.1800 0.0526 0.6066 0.2290 0.0504 BPADA_6FPDA_unit_2::H20 0.5963 0.0991 0.0266 0.6644 0.1597 0.0200 BPADA_6FPDA_unit_2::O5 0.3423 0.5630 0.3461 0.3340 0.5393 0.3447 BPADA_6FPDA_unit_2::O6 0.6011 0.6809 0.3025 0.5500 0.6698 0.3783 BPADA_6FPDA_unit_2::C32 0.4256 0.7160 0.3004 0.3967 0.6898 0.3301 BPADA_6FPDA_unit_2::H21 0.4686 0.8932 0.2616 0.4290 0.8643 0.2736 BPADA_6FPDA_unit_2::C33 0.4688 0.7782 0.2886 0.4338 0.7551 0.3127 BPADA_6FPDA_unit_2::H22 0.5284 0.7747 0.2932 0.4922 0.7597 0.3208 BPADA_6FPDA_unit_2::C34 0.4353 0.8446 0.2713 0.3967 0.8164 0.2863 BPADA_6FPDA_unit_2::C35 0.3497 0.7206 0.2978 0.3210 0.6906 0.3224 BPADA_6FPDA_unit_2::H23 0.3165 0.6724 0.3091 0.2884 0.6429 0.3354 BPADA_6FPDA_unit_2::C36 0.3161 0.7863 0.2807 0.2858 0.7529 0.2982 BPADA_6FPDA_unit_2::H24 0.2567 0.7895 0.2785 0.2276 0.7478 0.2957 BPADA_6FPDA_unit_2::C37 0.3584 0.8483 0.2663 0.3208 0.8173 0.2788 BPADA_6FPDA_unit_2::C38 0.3202 0.9203 0.2458 0.2757 0.8848 0.2563 BPADA_6FPDA_unit_2::C39 0.3010 0.9602 0.3136 0.2727 0.9436 0.3152 BPADA_6FPDA_unit_2::H25 0.2054 0.1074 0.3725 0.1734 0.0882 0.3770 BPADA_6FPDA_unit_2::C40 0.2536 0.0196 0.3111 0.2162 -0.0050 0.3207 BPADA_6FPDA_unit_2::H26 0.2264 0.0342 0.2600 0.1678 -0.0072 0.2865 BPADA_6FPDA_unit_2::C41 0.2411 0.0598 0.3739 0.2195 0.0511 0.3716 BPADA_6FPDA_unit_2::C42 0.3334 0.9391 0.3782 0.3315 0.9494 0.3629 BPADA_6FPDA_unit_2::H27 0.3687 0.8912 0.3796 0.3747 0.9087 0.3631 BPADA_6FPDA_unit_2::C43 0.3211 0.9783 0.4406 0.3369 0.0059 0.4122 BPADA_6FPDA_unit_2::H28 0.3473 0.9619 0.4915 0.3833 0.0084 0.4490 BPADA_6FPDA_unit_2::C44 0.2749 0.0389 0.4389 0.2810 0.0579 0.4166 BPADA_6FPDA_unit_2::C45 0.3716 0.9680 0.2034 0.3059 0.9202 0.1870 BPADA_6FPDA_unit_2::C46 0.2521 0.9041 0.2002 0.1984 0.8601 0.2363 BPADA_6FPDA_unit_2::F1 0.2159 0.9738 0.1787 0.1525 0.9094 0.2063 BPADA_6FPDA_unit_2::F2 0.2745 0.8637 0.1338 0.2009 0.8035 0.1873 BPADA_6FPDA_unit_2::F3 0.2006 0.8583 0.2435 0.1660 0.8394 0.3002 BPADA_6FPDA_unit_2::F4 0.3961 0.9297 0.1362 0.3168 0.8708 0.1331 BPADA_6FPDA_unit_2::F5 0.3331 0.0372 0.1840 0.2591 -0.0285 0.1614 BPADA_6FPDA_unit_2::F6 0.4352 0.9842 0.2504 0.3712 0.9520 0.1990 BPADA_6FPDA_unit_2::N3 0.7876 0.7620 0.4611 0.7750 0.7525 0.4737 BPADA_6FPDA_unit_3::C1 0.2626 0.1157 0.6351 0.3033 0.1507 0.5868 BPADA_6FPDA_unit_3::H1 0.1406 0.2532 0.6113 0.1557 0.2638 0.5895 BPADA_6FPDA_unit_3::C2 0.2143 0.1620 0.6014 0.2448 0.1905 0.5603 BPADA_6FPDA_unit_3::C3 0.1762 0.2147 0.6393 0.2003 0.2293 0.6080 BPADA_6FPDA_unit_3::C4 0.2749 0.1174 0.7078 0.3181 0.1396 0.6592 BPADA_6FPDA_unit_3::H2 0.3160 0.0824 0.7325 0.3625 0.1044 0.6762 BPADA_6FPDA_unit_3::C5 0.2332 0.1656 0.7504 0.2646 0.1666 0.7059 BPADA_6FPDA_unit_3::C6 0.1852 0.2169 0.7161 0.2105 0.2159 0.6821 BPADA_6FPDA_unit_3::H3 0.1558 0.2571 0.7489 0.1736 0.2402 0.7213 BPADA_6FPDA_unit_3::C7 0.2110 0.1438 0.5194 0.2351 0.1701 0.4831 BPADA_6FPDA_unit_3::C8 0.2967 0.0642 0.5794 0.3359 0.1074 0.5292 BPADA_6FPDA_unit_3::O1 0.1650 0.1812 0.4629 0.1932 0.1952 0.4370 BPADA_6FPDA_unit_3::O2 0.3539 0.0072 0.5941 0.3936 0.0737 0.5328 BPADA_6FPDA_unit_3::O3 0.2405 0.1625 0.8305 0.2596 0.1385 0.7757 BPADA_6FPDA_unit_3::C9 0.2970 0.1071 0.8469 0.3102 0.0836 0.7924 BPADA_6FPDA_unit_3::H4 0.4764 0.0976 0.8879 0.4798 0.0693 0.8589 BPADA_6FPDA_unit_3::C10 0.3667 0.1298 0.8636 0.3776 0.1064 0.8173 BPADA_6FPDA_unit_3::H5 0.3785 0.1878 0.8678 0.3903 0.1642 0.8222 BPADA_6FPDA_unit_3::C11 0.4218 0.0791 0.8746 0.4279 0.0535 0.8352 BPADA_6FPDA_unit_3::C12 0.2804 0.0322 0.8433 0.2924 0.0100 0.7856 BPADA_6FPDA_unit_3::H6 0.2248 0.0143 0.8316 0.2381 -0.0086 0.7720 BPADA_6FPDA_unit_3::C13 0.3358 0.9806 0.8544 0.3467 0.9581 0.7968 BPADA_6FPDA_unit_3::H7 0.3234 0.9224 0.8523 0.3335 0.9006 0.7887 BPADA_6FPDA_unit_3::C14 0.4071 0.0043 0.8683 0.4159 -0.0200 0.8192 BPADA_6FPDA_unit_3::C15 0.4696 0.9488 0.8764 0.4786 0.9278 0.8300 BPADA_6FPDA_unit_3::C16 0.5376 0.9814 0.8393 0.5494 0.9602 0.7930 BPADA_6FPDA_unit_3::H8 0.5879 0.1344 0.7466 0.6086 0.1140 0.7025 BPADA_6FPDA_unit_3::C17 0.5323 0.0500 0.8064 0.5494 0.0253 0.7515 BPADA_6FPDA_unit_3::H9 0.4808 0.0794 0.8074 0.4987 0.0519 0.7365 BPADA_6FPDA_unit_3::C18 0.5925 0.0808 0.7717 0.6129 0.0608 0.7291 BPADA_6FPDA_unit_3::C19 0.6035 0.9431 0.8374 0.6178 0.9254 0.7942 BPADA_6FPDA_unit_3::H10 0.6078 0.8898 0.8636 0.6225 0.8705 0.8168 BPADA_6FPDA_unit_3::C20 0.6642 0.9737 0.8013 0.6825 0.9581 0.7681 BPADA_6FPDA_unit_3::H11 0.7151 0.9435 0.7982 0.7327 0.9263 0.7700 BPADA_6FPDA_unit_3::C21 0.6583 0.0435 0.7688 0.6815 0.0301 0.7422 BPADA_6FPDA_unit_3::O4 0.7222 0.0781 0.7298 0.7421 0.0736 0.7204 BPADA_6FPDA_unit_3::C22 0.7875 0.0851 0.7791 0.8008 0.0939 0.7638 BPADA_6FPDA_unit_3::H12 0.8870 0.9868 0.9051 0.8939 0.0373 0.9156 BPADA_6FPDA_unit_3::C23 0.8063 0.0271 0.8280 0.8226 0.0500 0.8218 BPADA_6FPDA_unit_3::H13 0.7711 0.9800 0.8333 0.7955 0.9981 0.8289 BPADA_6FPDA_unit_3::C24 0.8706 0.0315 0.8696 0.8795 0.0696 0.8677 BPADA_6FPDA_unit_3::C25 0.8326 0.1486 0.7755 0.8416 0.1585 0.7486 BPADA_6FPDA_unit_3::H14 0.8187 0.1945 0.7402 0.8271 0.1928 0.7023 BPADA_6FPDA_unit_3::C26 0.8946 0.1500 0.8182 0.9026 0.1753 0.7919 BPADA_6FPDA_unit_3::C27 0.9128 0.0932 0.8635 0.9235 0.1280 0.8479 BPADA_6FPDA_unit_3::C28 0.4477 0.8779 0.8373 0.4614 0.8546 0.7966 BPADA_6FPDA_unit_3::C29 0.4842 0.9328 0.9586 0.4748 0.9113 0.9133 BPADA_6FPDA_unit_3::C30 0.9531 0.2110 0.8224 0.9618 0.2319 0.7857 BPADA_6FPDA_unit_3::C31 0.9846 0.1089 0.9029 0.0023 0.1363 0.8544 BPADA_6FPDA_unit_3::N2 0.0143 0.1840 0.8705 0.0208 0.2080 0.8334 BPADA_6FPDA_unit_3::H15 0.3976 0.8568 0.8612 0.4147 0.8289 0.8244 BPADA_6FPDA_unit_3::H16 0.4911 0.8376 0.8432 0.5078 0.8185 0.8064 BPADA_6FPDA_unit_3::H17 0.4386 0.8892 0.7794 0.4492 0.8581 0.7385 BPADA_6FPDA_unit_3::H18 0.5014 0.9823 0.9865 0.4666 0.9606 0.9459 BPADA_6FPDA_unit_3::H19 0.5269 0.8918 0.9635 0.5201 0.8776 0.9336 BPADA_6FPDA_unit_3::H20 0.4344 0.9121 0.9838 0.4244 0.8794 0.9207 BPADA_6FPDA_unit_3::O5 0.0175 0.0576 0.9623 -0.0146 -0.0090 0.9641 BPADA_6FPDA_unit_3::O6 0.9507 0.2830 0.7837 0.9666 0.2869 0.7487 BPADA_6FPDA_unit_3::C32 0.0875 0.2299 0.8863 0.0845 0.2518 0.8516 BPADA_6FPDA_unit_3::H21 0.2741 0.2267 0.8599 0.2691 0.2447 0.8382 BPADA_6FPDA_unit_3::C33 0.1561 0.2059 0.8613 0.1554 0.2282 0.8393 BPADA_6FPDA_unit_3::H22 0.1599 0.1563 0.8288 0.1659 0.1765 0.8133 BPADA_6FPDA_unit_3::C34 0.2206 0.2476 0.8760 0.2176 0.2692 0.8548 BPADA_6FPDA_unit_3::C35 0.0830 0.3008 0.9194 0.0794 0.3214 0.8822 BPADA_6FPDA_unit_3::H23 0.0297 0.3229 0.9352 0.0274 0.3467 0.8926 BPADA_6FPDA_unit_3::C36 0.1472 0.3428 0.9321 0.1421 0.3621 0.8999 BPADA_6FPDA_unit_3::H24 0.1428 0.3962 0.9583 0.1319 0.4153 0.9237 BPADA_6FPDA_unit_3::C37 0.2162 0.3156 0.9110 0.2148 0.3376 0.8888 BPADA_6FPDA_unit_3::C38 0.2887 0.3610 0.9240 0.2897 0.3823 0.8992 BPADA_6FPDA_unit_3::C39 0.3553 0.3092 0.9276 0.3608 0.3337 0.9170 BPADA_6FPDA_unit_3::H25 0.5410 0.3126 0.9129 0.5478 0.3395 0.9433 BPADA_6FPDA_unit_3::C40 0.4253 0.3371 0.9165 0.4321 0.3608 0.9297 BPADA_6FPDA_unit_3::H26 0.4325 0.3949 0.9040 0.4430 0.4192 0.9315 BPADA_6FPDA_unit_3::C41 0.4865 0.2908 0.9215 0.4938 0.3148 0.9385 BPADA_6FPDA_unit_3::C42 0.3459 0.2344 0.9428 0.3557 0.2583 0.9278 BPADA_6FPDA_unit_3::H27 0.2914 0.2122 0.9513 0.3042 0.2303 0.9320 BPADA_6FPDA_unit_3::C43 0.4067 0.1884 0.9473 0.4147 0.2125 0.9383 BPADA_6FPDA_unit_3::H28 0.3994 0.1303 0.9587 0.4027 0.1554 0.9465 BPADA_6FPDA_unit_3::C44 0.4768 0.2163 0.9373 0.4864 0.2384 0.9376 BPADA_6FPDA_unit_3::C45 0.2965 0.4133 0.8591 0.2945 0.4217 0.8230 BPADA_6FPDA_unit_3::C46 0.2861 0.4074 0.9954 0.2877 0.4479 -0.0425 BPADA_6FPDA_unit_3::F1 0.2212 0.4559 0.9953 0.2197 0.4617 0.9838 BPADA_6FPDA_unit_3::F2 0.2855 0.3590 0.0614 0.3315 0.4364 0.0162 BPADA_6FPDA_unit_3::F3 0.3540 0.4524 0.9986 0.3124 0.5126 -0.0708 BPADA_6FPDA_unit_3::F4 0.2286 0.4580 0.8526 0.2425 0.4748 0.8179 BPADA_6FPDA_unit_3::F5 0.3603 0.4625 0.8706 0.3599 0.4530 0.8102 BPADA_6FPDA_unit_3::F6 0.3057 0.3702 0.7909 0.2812 0.3751 0.7661 BPADA_6FPDA_unit_3::N3 0.2618 0.0801 0.5077 0.2853 0.1109 0.4711 BPADA_6FPDA_unit_4::C1 0.6640 0.1093 0.9530 0.6475 0.1080 0.9208 BPADA_6FPDA_unit_4::H1 0.5947 0.9378 0.9612 0.5525 0.9656 0.9922 BPADA_6FPDA_unit_4::C2 0.6145 0.0528 0.9541 0.5902 0.0668 0.9488 BPADA_6FPDA_unit_4::C3 0.6352 0.9810 0.9598 0.5971 0.9942 0.9670 BPADA_6FPDA_unit_4::C4 0.7390 0.0970 0.9585 0.7174 0.0769 0.9218 BPADA_6FPDA_unit_4::H2 0.7777 0.1422 0.9580 0.7653 0.1110 0.9146 BPADA_6FPDA_unit_4::C5 0.7631 0.0223 0.9650 0.7238 0.0005 0.9384 BPADA_6FPDA_unit_4::C6 0.7102 0.9647 0.9643 0.6615 0.9590 0.9510 BPADA_6FPDA_unit_4::H3 0.7279 0.9081 0.9666 0.6652 0.9001 0.9527 BPADA_6FPDA_unit_4::C7 0.5365 0.0829 0.9480 0.5285 0.1130 0.9665 BPADA_6FPDA_unit_4::C8 0.6220 0.1832 0.9455 0.6182 0.1854 0.9120 BPADA_6FPDA_unit_4::O1 0.4674 0.0391 0.9476 0.4760 0.0948 0.0042 BPADA_6FPDA_unit_4::O2 0.6546 0.2583 0.9427 0.6499 0.2403 0.8918 BPADA_6FPDA_unit_4::O3 0.8435 0.0031 0.9726 0.7911 -0.0325 0.9434 BPADA_6FPDA_unit_4::C9 0.8500 0.9258 0.0036 0.8052 0.8977 -0.0250 BPADA_6FPDA_unit_4::H4 0.7457 0.7991 0.0911 0.7459 0.7661 0.0901 BPADA_6FPDA_unit_4::C10 0.7897 0.8941 0.0381 0.7595 0.8585 0.0221 BPADA_6FPDA_unit_4::H5 0.7394 0.9249 0.0438 0.7066 0.8784 0.0398 BPADA_6FPDA_unit_4::C11 0.7937 0.8234 0.0659 0.7842 0.7939 0.0542 BPADA_6FPDA_unit_4::C12 0.9158 0.8858 0.9975 0.8763 0.8725 0.9641 BPADA_6FPDA_unit_4::H6 0.9635 0.9103 0.9715 0.9162 0.9066 0.9359 BPADA_6FPDA_unit_4::C13 0.9198 0.8139 0.0256 0.9001 0.8087 -0.0021 BPADA_6FPDA_unit_4::H7 0.9699 0.7821 0.0193 0.9563 0.7909 -0.0115 BPADA_6FPDA_unit_4::C14 0.8585 0.7834 0.0613 0.8550 0.7673 0.0435 BPADA_6FPDA_unit_4::C15 0.8614 0.7054 0.0956 0.8833 0.6974 0.0802 BPADA_6FPDA_unit_4::C16 0.8949 0.6516 0.0418 0.9200 0.6478 0.0244 BPADA_6FPDA_unit_4::H8 0.0584 0.5772 0.9941 0.0798 0.5620 0.9779 BPADA_6FPDA_unit_4::C17 0.9694 0.6355 0.0451 0.9939 0.6284 0.0258 BPADA_6FPDA_unit_4::H9 0.0029 0.6573 0.0895 0.0316 0.6514 0.0654 BPADA_6FPDA_unit_4::C18 0.0007 0.5912 0.9915 0.0219 0.5755 0.9787 BPADA_6FPDA_unit_4::C19 0.8513 0.6190 0.9887 0.8753 0.6161 0.9720 BPADA_6FPDA_unit_4::H10 0.7926 0.6290 0.9877 0.8183 0.6322 0.9680 BPADA_6FPDA_unit_4::C20 0.8828 0.5740 0.9370 0.9018 0.5628 0.9263 BPADA_6FPDA_unit_4::H11 0.8490 0.5454 0.8981 0.8653 0.5390 0.8866 BPADA_6FPDA_unit_4::C21 0.9572 0.5644 0.9352 0.9743 0.5407 0.9319 BPADA_6FPDA_unit_4::O4 0.9893 0.5233 0.8736 0.0019 0.4840 0.8886 BPADA_6FPDA_unit_4::C22 0.9327 0.4719 0.8457 0.9465 0.4457 0.8550 BPADA_6FPDA_unit_4::H12 0.8062 0.3470 0.9083 0.7837 0.3632 0.8974 BPADA_6FPDA_unit_4::C23 0.8890 0.4316 0.8967 0.8900 0.4167 0.8983 BPADA_6FPDA_unit_4::H13 0.8928 0.4431 0.9547 0.8934 0.4213 0.9573 BPADA_6FPDA_unit_4::C24 0.8413 0.3770 0.8712 0.8289 0.3864 0.8661 BPADA_6FPDA_unit_4::C25 0.9236 0.4603 0.7700 0.9469 0.4419 0.7790 BPADA_6FPDA_unit_4::H14 0.9516 0.4942 0.7297 0.9936 0.4611 0.7475 BPADA_6FPDA_unit_4::C26 0.8779 0.4052 0.7490 0.8855 0.4110 0.7480 BPADA_6FPDA_unit_4::C27 0.8403 0.3633 0.7982 0.8285 0.3852 0.7907 BPADA_6FPDA_unit_4::C28 0.7831 0.6808 0.1140 0.8206 0.6539 0.1146 BPADA_6FPDA_unit_4::C29 0.9076 0.7062 0.1659 0.9410 0.7117 0.1384 BPADA_6FPDA_unit_4::C30 0.8621 0.3785 0.6717 0.8692 0.3935 0.6706 BPADA_6FPDA_unit_4::C31 0.7993 0.3027 0.7583 0.7758 0.3481 0.7448 BPADA_6FPDA_unit_4::N2 0.8167 0.3108 0.6791 0.8017 0.3534 0.6721 BPADA_6FPDA_unit_4::H15 0.7586 0.7197 0.1519 0.7931 0.6830 0.1591 BPADA_6FPDA_unit_4::H16 0.7844 0.6269 0.1390 0.8433 0.6036 0.1373 BPADA_6FPDA_unit_4::H17 0.7507 0.6791 0.0641 0.7783 0.6395 0.0747 BPADA_6FPDA_unit_4::H18 0.9629 0.7236 0.1530 0.9905 0.7321 0.1123 BPADA_6FPDA_unit_4::H19 0.9090 0.6513 0.1890 0.9544 0.6607 0.1675 BPADA_6FPDA_unit_4::H20 0.8837 0.7435 0.2051 0.9253 0.7515 0.1792 BPADA_6FPDA_unit_4::O5 0.7520 0.2453 0.7921 0.7225 0.3152 0.7668 BPADA_6FPDA_unit_4::O6 0.8894 0.4116 0.6023 0.9045 0.4083 0.6164 BPADA_6FPDA_unit_4::C32 0.7926 0.2616 0.6192 0.7826 0.3012 0.6186 BPADA_6FPDA_unit_4::H21 0.7865 0.2538 0.4350 0.8199 0.2474 0.4476 BPADA_6FPDA_unit_4::C33 0.8041 0.2818 0.5470 0.8087 0.3043 0.5470 BPADA_6FPDA_unit_4::H22 0.8332 0.3320 0.5340 0.8396 0.3511 0.5271 BPADA_6FPDA_unit_4::C34 0.7787 0.2377 0.4917 0.8007 0.2432 0.5031 BPADA_6FPDA_unit_4::C35 0.7588 0.1952 0.6359 0.7454 0.2391 0.6419 BPADA_6FPDA_unit_4::H23 0.7507 0.1791 0.6926 0.7269 0.2338 0.6976 BPADA_6FPDA_unit_4::C36 0.7357 0.1501 0.5802 0.7380 0.1791 0.5977 BPADA_6FPDA_unit_4::H24 0.7121 0.0969 0.5925 0.7108 0.1320 0.6203 BPADA_6FPDA_unit_4::C37 0.7432 0.1728 0.5082 0.7674 0.1792 0.5285 BPADA_6FPDA_unit_4::C38 0.7129 0.1278 0.4471 0.7510 0.1167 0.4771 BPADA_6FPDA_unit_4::C39 0.7736 0.0782 0.4169 0.8161 0.0753 0.4477 BPADA_6FPDA_unit_4::H25 0.8958 0.9504 0.4753 0.9559 0.9684 0.5093 BPADA_6FPDA_unit_4::C40 0.8121 0.0324 0.4647 0.8656 0.0427 0.4958 BPADA_6FPDA_unit_4::H26 0.8003 0.0335 0.5229 0.8611 0.0548 0.5539 BPADA_6FPDA_unit_4::C41 0.8657 0.9856 0.4379 0.9191 0.9951 0.4711 BPADA_6FPDA_unit_4::C42 0.7906 0.0785 0.3421 0.8253 0.0649 0.3732 BPADA_6FPDA_unit_4::H27 0.7618 0.1152 0.3048 0.7930 0.0919 0.3318 BPADA_6FPDA_unit_4::C43 0.8449 0.0315 0.3154 0.8786 0.0189 0.3476 BPADA_6FPDA_unit_4::H28 0.8591 0.0321 0.2574 0.8855 0.0115 0.2893 BPADA_6FPDA_unit_4::C44 0.8810 0.9836 0.3638 0.9234 0.9810 0.3961 BPADA_6FPDA_unit_4::C45 0.6471 0.0808 0.4773 0.7003 0.0559 0.5126 BPADA_6FPDA_unit_4::C46 0.6876 0.1828 0.3883 0.7099 0.1554 0.4153 BPADA_6FPDA_unit_4::F1 0.7513 0.2281 0.3651 0.7550 0.1951 0.3705 BPADA_6FPDA_unit_4::F2 0.6588 0.1435 0.3240 0.6730 0.1089 0.3717 BPADA_6FPDA_unit_4::F3 0.6307 0.2318 0.4197 0.6615 0.2032 0.4432 BPADA_6FPDA_unit_4::F4 0.6069 0.0477 0.4149 0.6812 0.0043 0.4640 BPADA_6FPDA_unit_4::F5 0.6750 0.0217 0.5256 0.7350 0.0217 0.5690 BPADA_6FPDA_unit_4::F6 0.5948 0.1286 0.5190 0.6363 0.0815 0.5413 BPADA_6FPDA_unit_4::N3 0.5416 0.1644 0.9425 0.5429 0.1835 0.9370 BPADA_6FPDA_unit_5::C1 0.0263 0.8300 0.3277 0.0180 0.8137 0.3485 BPADA_6FPDA_unit_5::H1 0.0422 0.8455 0.1436 0.0184 0.8378 0.1635 BPADA_6FPDA_unit_5::C2 0.0157 0.8547 0.2575 0.0059 0.8442 0.2800 BPADA_6FPDA_unit_5::C3 0.0515 0.8250 0.1986 0.0290 0.8116 0.2161 BPADA_6FPDA_unit_5::C4 0.0729 0.7730 0.3436 0.0605 0.7526 0.3577 BPADA_6FPDA_unit_5::H2 0.0810 0.7547 0.3997 0.0777 0.7335 0.4112 BPADA_6FPDA_unit_5::C5 0.1100 0.7390 0.2848 0.0908 0.7250 0.2939 BPADA_6FPDA_unit_5::C6 0.1007 0.7665 0.2117 0.0701 0.7483 0.2238 BPADA_6FPDA_unit_5::H3 0.1318 0.7429 0.1667 0.0924 0.7212 0.1759 BPADA_6FPDA_unit_5::C7 0.9599 0.9179 0.2576 0.9789 0.9181 0.2892 BPADA_6FPDA_unit_5::C8 0.9792 0.8751 0.3810 0.9932 0.8654 0.4048 BPADA_6FPDA_unit_5::O1 0.9338 0.9599 0.1923 0.9703 0.9644 0.2417 BPADA_6FPDA_unit_5::O2 0.9760 0.8666 0.4625 0.9946 0.8574 0.4714 BPADA_6FPDA_unit_5::O3 0.1589 0.6748 0.2985 0.1526 0.6822 0.3036 BPADA_6FPDA_unit_5::C9 0.1276 0.6103 0.2593 0.1409 0.6152 0.2704 BPADA_6FPDA_unit_5::H4 0.0514 0.4435 0.2922 0.0242 0.4831 0.3145 BPADA_6FPDA_unit_5::C10 0.1039 0.5491 0.2985 0.1012 0.5679 0.3139 BPADA_6FPDA_unit_5::H5 0.1118 0.5466 0.3574 0.0994 0.5783 0.3725 BPADA_6FPDA_unit_5::C11 0.0703 0.4911 0.2618 0.0591 0.5161 0.2799 BPADA_6FPDA_unit_5::C12 0.1206 0.6121 0.1834 0.1523 0.6049 0.1963 BPADA_6FPDA_unit_5::H6 0.1412 0.6587 0.1528 0.1871 0.6414 0.1645 BPADA_6FPDA_unit_5::C13 0.0874 0.5542 0.1467 0.1109 0.5507 0.1631 BPADA_6FPDA_unit_5::H7 0.0822 0.5557 0.0875 0.1164 0.5434 0.1045 BPADA_6FPDA_unit_5::C14 0.0609 0.4943 0.1859 0.0603 0.5097 0.2034 BPADA_6FPDA_unit_5::C15 0.0221 0.4317 0.1457 0.0129 0.4525 0.1666 BPADA_6FPDA_unit_5::C16 0.9413 0.4510 0.1350 0.9313 0.4712 0.1586 BPADA_6FPDA_unit_5::H8 0.7830 0.4654 0.2306 0.7803 0.4846 0.2628 BPADA_6FPDA_unit_5::C17 0.8937 0.4502 0.1945 0.8855 0.4779 0.2193 BPADA_6FPDA_unit_5::H9 0.9139 0.4362 0.2487 0.9071 0.4754 0.2748 BPADA_6FPDA_unit_5::C18 0.8202 0.4673 0.1846 0.8103 0.4860 0.2120 BPADA_6FPDA_unit_5::C19 0.9154 0.4693 0.0655 0.8968 0.4710 0.0904 BPADA_6FPDA_unit_5::H10 0.9524 0.4692 0.0189 0.9304 0.4660 0.0419 BPADA_6FPDA_unit_5::C20 0.8420 0.4874 0.0557 0.8219 0.4815 0.0818 BPADA_6FPDA_unit_5::H11 0.8220 0.5023 0.0018 0.7982 0.4867 0.0275 BPADA_6FPDA_unit_5::C21 0.7944 0.4864 0.1152 0.7779 0.4929 0.1426 BPADA_6FPDA_unit_5::O4 0.7156 0.5058 0.1047 0.7048 0.5135 0.1266 BPADA_6FPDA_unit_5::C22 0.6979 0.5724 0.1489 0.6763 0.5738 0.1628 BPADA_6FPDA_unit_5::H12 0.7324 0.6513 0.3168 0.6889 0.6511 0.3320 BPADA_6FPDA_unit_5::C23 0.7285 0.5815 0.2206 0.6882 0.5797 0.2381 BPADA_6FPDA_unit_5::H13 0.7652 0.5408 0.2427 0.7097 0.5344 0.2685 BPADA_6FPDA_unit_5::C24 0.7109 0.6439 0.2621 0.6765 0.6441 0.2745 BPADA_6FPDA_unit_5::C25 0.6507 0.6268 0.1203 0.6389 0.6288 0.1236 BPADA_6FPDA_unit_5::H14 0.6273 0.6217 0.0658 0.6267 0.6219 0.0657 BPADA_6FPDA_unit_5::C26 0.6358 0.6863 0.1635 0.6224 0.6932 0.1623 BPADA_6FPDA_unit_5::C27 0.6657 0.6948 0.2315 0.6457 0.6996 0.2345 BPADA_6FPDA_unit_5::C28 0.0282 0.3613 0.1907 0.0160 0.3860 0.2173 BPADA_6FPDA_unit_5::C29 0.0572 0.4202 0.0704 0.0461 0.4367 0.0917 BPADA_6FPDA_unit_5::C30 0.5865 0.7523 0.1457 0.5840 0.7643 0.1445 BPADA_6FPDA_unit_5::C31 0.6407 0.7674 0.2650 0.6316 0.7716 0.2628 BPADA_6FPDA_unit_5::N2 0.5911 0.8038 0.2104 0.5903 0.8091 0.2101 BPADA_6FPDA_unit_5::H15 0.0855 0.3462 0.1964 0.0716 0.3634 0.2199 BPADA_6FPDA_unit_5::H16 0.9989 0.3179 0.1632 0.9776 0.3454 0.1980 BPADA_6FPDA_unit_5::H17 0.0043 0.3699 0.2445 -0.0010 0.3995 0.2731 BPADA_6FPDA_unit_5::H18 0.0532 0.4705 0.0387 0.0438 0.4854 0.0570 BPADA_6FPDA_unit_5::H19 0.0289 0.3767 0.0418 0.0177 0.3938 0.0621 BPADA_6FPDA_unit_5::H20 0.1144 0.4057 0.0773 0.1031 0.4200 0.0983 BPADA_6FPDA_unit_5::O5 0.6629 0.7972 0.3378 0.6523 0.7950 0.3222 BPADA_6FPDA_unit_5::O6 0.5438 0.7633 0.0770 0.5523 0.7821 0.0883 BPADA_6FPDA_unit_5::C32 0.5560 0.8794 0.2191 0.5583 0.8773 0.2292 BPADA_6FPDA_unit_5::H21 0.5419 0.0150 0.3464 0.5094 -0.0253 0.3752 BPADA_6FPDA_unit_5::C33 0.5622 0.9156 0.2862 0.5524 0.8966 0.3009 BPADA_6FPDA_unit_5::H22 0.5865 0.8876 0.3327 0.5665 0.8606 0.3458 BPADA_6FPDA_unit_5::C34 0.5369 0.9873 0.2939 0.5337 0.9726 0.3204 BPADA_6FPDA_unit_5::C35 0.5170 0.9123 0.1616 0.5343 0.9287 0.1745 BPADA_6FPDA_unit_5::H23 0.5064 0.8821 0.1113 0.5337 0.9106 0.1180 BPADA_6FPDA_unit_5::C36 0.4915 0.9851 0.1694 0.5019 0.9936 0.1920 BPADA_6FPDA_unit_5::H24 0.4617 0.0113 0.1251 0.4818 0.0260 0.1471 BPADA_6FPDA_unit_5::C37 0.5051 0.0235 0.2350 0.4941 0.0187 0.2667 BPADA_6FPDA_unit_5::C38 0.4844 0.1066 0.2435 0.4582 0.0808 0.2912 BPADA_6FPDA_unit_5::C39 0.4905 0.1286 0.3236 0.4548 0.1181 0.3620 BPADA_6FPDA_unit_5::H25 0.3958 0.2159 0.4571 0.3553 0.2486 0.4557 BPADA_6FPDA_unit_5::C40 0.4317 0.1604 0.3594 0.3975 0.1666 0.3823 BPADA_6FPDA_unit_5::H26 0.3783 0.1620 0.3332 0.3451 0.1669 0.3548 BPADA_6FPDA_unit_5::C41 0.4413 0.1902 0.4292 0.4021 0.2143 0.4411 BPADA_6FPDA_unit_5::C42 0.5573 0.1213 0.3588 0.5145 0.1160 0.4096 BPADA_6FPDA_unit_5::H27 0.6011 0.0904 0.3332 0.5611 0.0823 0.3961 BPADA_6FPDA_unit_5::C43 0.5679 0.1528 0.4268 0.5172 0.1592 0.4710 BPADA_6FPDA_unit_5::H28 0.6216 0.1521 0.4513 0.5630 0.1511 0.5072 BPADA_6FPDA_unit_5::C44 0.5099 0.1870 0.4627 0.4632 0.2112 0.4864 BPADA_6FPDA_unit_5::C45 0.5404 0.1568 0.2027 0.5002 0.2703 0.2022 BPADA_6FPDA_unit_5::C46 0.4068 0.1220 0.2164 0.4081 0.1179 0.2389 BPADA_6FPDA_unit_5::F1 0.3539 0.0751 0.2568 0.3413 0.0838 0.2470 BPADA_6FPDA_unit_5::F2 0.3884 0.2003 0.2279 0.3940 0.1902 0.2512 BPADA_6FPDA_unit_5::F3 0.4035 0.1055 0.1369 0.4291 0.1162 0.1682 BPADA_6FPDA_unit_5::F4 0.5285 0.1562 0.1220 0.5136 0.3031 0.1381 BPADA_6FPDA_unit_5::F5 0.5306 0.2334 0.2296 0.4660 0.3215 0.2413 BPADA_6FPDA_unit_5::F6 0.6171 0.1307 0.2223 0.6055 0.0086 0.3292 BPADA_6FPDA_unit_5::N3 0.9366 0.9292 0.3357 0.9688 0.9275 0.3669 BPADA_6FPDA_unit_6::C1 0.5059 0.2856 0.6539 0.4584 0.2848 0.6722 BPADA_6FPDA_unit_6::H1 0.6773 0.2458 0.7137 0.6397 0.2533 0.6970 BPADA_6FPDA_unit_6::C2 0.5761 0.2595 0.6541 0.5296 0.2598 0.6614 BPADA_6FPDA_unit_6::C3 0.6229 0.2702 0.7128 0.5851 0.2704 0.7111 BPADA_6FPDA_unit_6::C4 0.4781 0.3263 0.7100 0.4428 0.3283 0.7325 BPADA_6FPDA_unit_6::H2 0.4217 0.3453 0.7089 0.3901 0.3541 0.7377 BPADA_6FPDA_unit_6::C5 0.5247 0.3432 0.7692 0.5030 0.3490 0.7751 BPADA_6FPDA_unit_6::C6 0.5973 0.3136 0.7718 0.5713 0.3161 0.7693 BPADA_6FPDA_unit_6::H3 0.6327 0.3247 0.8185 0.6156 0.3350 0.8040 BPADA_6FPDA_unit_6::C7 0.5910 0.2184 0.5820 0.5413 0.2519 0.5841 BPADA_6FPDA_unit_6::C8 0.4669 0.2625 0.5829 0.4188 0.2798 0.6009 BPADA_6FPDA_unit_6::O1 0.6608 0.1839 0.5594 0.5991 0.2555 0.5508 BPADA_6FPDA_unit_6::O2 0.3895 0.2793 0.5625 0.3571 0.3005 0.5855 BPADA_6FPDA_unit_6::O3 0.4983 0.3927 0.8277 0.5030 0.4111 0.8179 BPADA_6FPDA_unit_6::C9 0.4946 0.4664 0.7935 0.5071 0.4758 0.7778 BPADA_6FPDA_unit_6::H4 0.4221 0.5487 0.6429 0.4624 0.5484 0.6146 BPADA_6FPDA_unit_6::C10 0.4519 0.4761 0.7307 0.4840 0.4794 0.7054 BPADA_6FPDA_unit_6::H5 0.4165 0.4320 0.7117 0.4642 0.4317 0.6765 BPADA_6FPDA_unit_6::C11 0.4545 0.5419 0.6923 0.4836 0.5457 0.6701 BPADA_6FPDA_unit_6::C12 0.5362 0.5244 0.8210 0.5324 0.5375 0.8140 BPADA_6FPDA_unit_6::H6 0.5670 0.5179 0.8719 0.5530 0.5332 0.8697 BPADA_6FPDA_unit_6::C13 0.5384 0.5910 0.7829 0.5313 0.6043 0.7773 BPADA_6FPDA_unit_6::H7 0.5706 0.6364 0.8042 0.5514 0.6522 0.8061 BPADA_6FPDA_unit_6::C14 0.4989 0.5990 0.7173 0.5066 0.6091 0.7051 BPADA_6FPDA_unit_6::C15 0.5038 0.6709 0.6729 0.5061 0.6781 0.6593 BPADA_6FPDA_unit_6::C16 0.4351 0.6793 0.6242 0.4341 0.6840 0.6169 BPADA_6FPDA_unit_6::H8 0.3735 0.7731 0.4741 0.3656 0.7458 0.4546 BPADA_6FPDA_unit_6::C17 0.4373 0.7234 0.5612 0.4320 0.7153 0.5472 BPADA_6FPDA_unit_6::H9 0.4893 0.7456 0.5419 0.4821 0.7355 0.5218 BPADA_6FPDA_unit_6::C18 0.3723 0.7386 0.5229 0.3666 0.7214 0.5088 BPADA_6FPDA_unit_6::C19 0.3697 0.6455 0.6446 0.3675 0.6617 0.6485 BPADA_6FPDA_unit_6::H10 0.3691 0.6071 0.6902 0.3667 0.6387 0.7035 BPADA_6FPDA_unit_6::C20 0.3050 0.6606 0.6065 0.3019 0.6666 0.6103 BPADA_6FPDA_unit_6::H11 0.2540 0.6346 0.6228 0.2507 0.6479 0.6344 BPADA_6FPDA_unit_6::C21 0.3057 0.7091 0.5475 0.3025 0.6956 0.5400 BPADA_6FPDA_unit_6::O4 0.2351 0.7293 0.5106 0.2360 0.7030 0.5020 BPADA_6FPDA_unit_6::C22 0.2111 0.8011 0.5415 0.2088 0.7717 0.5159 BPADA_6FPDA_unit_6::H12 0.2480 0.9854 0.5251 0.2397 0.9506 0.4683 BPADA_6FPDA_unit_6::C23 0.2401 0.8673 0.5117 0.2355 0.8322 0.4770 BPADA_6FPDA_unit_6::H13 0.2726 0.8657 0.4621 0.2730 0.8231 0.4320 BPADA_6FPDA_unit_6::C24 0.2262 0.9345 0.5467 0.2171 0.9033 0.4963 BPADA_6FPDA_unit_6::C25 0.1630 0.8040 0.6028 0.1577 0.7802 0.5719 BPADA_6FPDA_unit_6::H14 0.1364 0.7548 0.6238 0.1351 0.7349 0.6036 BPADA_6FPDA_unit_6::C26 0.1513 0.8717 0.6345 0.1388 0.8511 0.5884 BPADA_6FPDA_unit_6::C27 0.1845 0.9339 0.6087 0.1695 0.9121 0.5544 BPADA_6FPDA_unit_6::C28 0.5728 0.6694 0.6249 0.5743 0.6771 0.6104 BPADA_6FPDA_unit_6::C29 0.5080 0.7364 0.7256 0.5092 0.7440 0.7085 BPADA_6FPDA_unit_6::C30 0.1052 0.8910 0.7025 0.0868 0.8745 0.6438 BPADA_6FPDA_unit_6::C31 0.1668 0.9984 0.6590 0.1442 0.9780 0.5915 BPADA_6FPDA_unit_6::N2 0.1224 0.9697 0.7203 0.0939 0.9533 0.6456 BPADA_6FPDA_unit_6::H15 0.6211 0.6648 0.6596 0.6218 0.6664 0.6452 BPADA_6FPDA_unit_6::H16 0.5760 0.7197 0.5932 0.5833 0.7297 0.5828 BPADA_6FPDA_unit_6::H17 0.5703 0.6229 0.5880 0.5712 0.6335 0.5694 BPADA_6FPDA_unit_6::H18 0.4589 0.7379 0.7592 0.4628 0.7413 0.7462 BPADA_6FPDA_unit_6::H19 0.5120 0.7869 0.6942 0.5057 0.7944 0.6765 BPADA_6FPDA_unit_6::H20 0.5559 0.7311 0.7606 0.5598 0.7456 0.7404 BPADA_6FPDA_unit_6::O5 0.1903 0.0756 0.6493 0.1603 0.0425 0.5835 BPADA_6FPDA_unit_6::O6 0.0567 0.8404 0.7451 0.0464 0.8380 0.6817 BPADA_6FPDA_unit_6::C32 0.0979 0.0126 0.7851 0.0764 -0.0062 0.7067 BPADA_6FPDA_unit_6::H21 0.1654 0.1400 0.9030 0.1593 0.0954 0.8356 BPADA_6FPDA_unit_6::C33 0.1432 0.0685 0.8119 0.1287 0.0408 0.7378 BPADA_6FPDA_unit_6::H22 0.1913 0.0849 0.7812 0.1814 0.0451 0.7115 BPADA_6FPDA_unit_6::C34 0.1264 0.1032 0.8779 0.1148 0.0733 0.8040 BPADA_6FPDA_unit_6::C35 0.0342 0.9952 0.8205 0.0127 0.9771 0.7453 BPADA_6FPDA_unit_6::H23 0.9990 0.9519 0.7996 0.9782 0.9313 0.7281 BPADA_6FPDA_unit_6::C36 0.0148 0.0330 0.8825 -0.0015 0.0146 0.8084 BPADA_6FPDA_unit_6::H24 0.9632 0.0206 0.9095 0.9503 0.0006 0.8388 BPADA_6FPDA_unit_6::C37 0.0620 0.0884 0.9118 0.0431 0.0730 0.8332 BPADA_6FPDA_unit_6::C38 0.0389 0.1294 0.9863 0.0059 0.0808 0.0569 BPADA_6FPDA_unit_6::C39 0.9712 0.1813 0.9787 0.9540 0.1407 0.0282 BPADA_6FPDA_unit_6::H25 0.8017 0.2026 0.0558 0.7873 0.1954 0.0859 BPADA_6FPDA_unit_6::C40 0.9083 0.1654 0.0204 0.8857 0.1403 0.0623 BPADA_6FPDA_unit_6::H26 0.9051 0.1143 0.0510 0.8752 0.1001 0.1041 BPADA_6FPDA_unit_6::C41 0.8501 0.2148 0.0227 0.8345 0.1947 0.0502 BPADA_6FPDA_unit_6::C42 0.9730 0.2448 0.9360 0.9677 0.1998 0.9812 BPADA_6FPDA_unit_6::H27 0.0173 0.2551 0.9007 0.0220 0.2127 0.9623 BPADA_6FPDA_unit_6::C43 0.9156 0.2947 0.9393 0.9144 0.2524 0.9656 BPADA_6FPDA_unit_6::H28 0.9191 0.3455 0.9084 0.9297 0.2993 0.9318 BPADA_6FPDA_unit_6::C44 0.8539 0.2800 0.9827 0.8476 0.2513 0.0013 BPADA_6FPDA_unit_6::C45 0.0156 0.0703 0.0430 -0.0170 0.0021 0.0317 BPADA_6FPDA_unit_6::C46 0.1035 0.1719 0.0171 0.0895 0.0881 0.0377 BPADA_6FPDA_unit_6::F1 0.1270 0.2300 0.9650 0.1027 0.1486 -0.0024 BPADA_6FPDA_unit_6::F2 0.0805 0.2054 0.0865 0.1311 0.0894 0.0989 BPADA_6FPDA_unit_6::F3 0.1648 0.1210 0.0307 0.1163 0.0321 -0.0031 BPADA_6FPDA_unit_6::F4 0.9926 0.1064 0.1123 0.0016 0.0852 0.1334 BPADA_6FPDA_unit_6::F5 0.9525 0.0279 0.0129 0.9116 -0.0092 0.0640 BPADA_6FPDA_unit_6::F6 0.0775 0.0197 0.0576 0.0254 -0.0500 0.0767 BPADA_6FPDA_unit_6::N3 0.5216 0.2203 0.5381 0.4708 0.2515 0.5508 H_head 0.9196 0.0642 0.4745 0.0653 0.1505 0.4980 H_tail 0.8091 0.3195 0.9855 0.8070 0.2947 0.9945 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- BPADA_6FPDA_unit_1::C1 -0.0050 0.0051 -0.0063 -0.0918 0.0938 -0.1153 BPADA_6FPDA_unit_1::H1 0.0032 0.0086 -0.0045 0.0592 0.1582 -0.0825 BPADA_6FPDA_unit_1::C2 0.0033 -0.0024 -0.0028 0.0606 -0.0436 -0.0518 BPADA_6FPDA_unit_1::C3 0.0059 0.0012 -0.0018 0.1078 0.0225 -0.0328 BPADA_6FPDA_unit_1::C4 0.0055 -0.0066 0.0088 0.1013 -0.1217 0.1616 BPADA_6FPDA_unit_1::H2 -0.0018 0.0029 0.0002 -0.0337 0.0527 0.0040 BPADA_6FPDA_unit_1::C5 0.0054 0.0022 0.0001 0.0990 0.0411 0.0012 BPADA_6FPDA_unit_1::C6 -0.0024 0.0024 -0.0013 -0.0432 0.0445 -0.0232 BPADA_6FPDA_unit_1::H3 -0.0007 -0.0095 -0.0016 -0.0129 -0.1747 -0.0293 BPADA_6FPDA_unit_1::C7 0.0104 0.0610 0.0768 0.1896 1.1161 1.4054 maximum gradient = 1.8047 BPADA_6FPDA_unit_1::C8 0.0179 -0.0252 -0.0063 0.3282 -0.4606 -0.1149 BPADA_6FPDA_unit_1::O1 0.0049 -0.0564 -0.0569 0.0901 -1.0321 -1.0410 BPADA_6FPDA_unit_1::O2 -0.0088 0.0182 0.0183 -0.1607 0.3336 0.3343 BPADA_6FPDA_unit_1::O3 0.0006 -0.0024 0.0157 0.0112 -0.0439 0.2880 BPADA_6FPDA_unit_1::C9 0.0075 -0.0009 -0.0059 0.1380 -0.0168 -0.1082 BPADA_6FPDA_unit_1::H4 0.0004 -0.0017 0.0009 0.0079 -0.0303 0.0168 BPADA_6FPDA_unit_1::C10 0.0061 0.0055 -0.0034 0.1123 0.1005 -0.0616 BPADA_6FPDA_unit_1::H5 0.0017 -0.0100 0.0035 0.0310 -0.1837 0.0640 BPADA_6FPDA_unit_1::C11 -0.0007 -0.0018 -0.0005 -0.0124 -0.0331 -0.0084 BPADA_6FPDA_unit_1::C12 -0.0003 -0.0123 0.0134 -0.0061 -0.2246 0.2460 BPADA_6FPDA_unit_1::H6 -0.0013 -0.0032 -0.0073 -0.0242 -0.0582 -0.1329 BPADA_6FPDA_unit_1::C13 0.0114 -0.0132 0.0133 0.2080 -0.2418 0.2442 BPADA_6FPDA_unit_1::H7 0.0040 -0.0004 -0.0132 0.0724 -0.0064 -0.2412 BPADA_6FPDA_unit_1::C14 -0.0202 0.0086 -0.0105 -0.3699 0.1570 -0.1919 BPADA_6FPDA_unit_1::C15 0.0075 0.0042 0.0053 0.1368 0.0771 0.0961 BPADA_6FPDA_unit_1::C16 0.0048 -0.0075 -0.0008 0.0882 -0.1381 -0.0148 BPADA_6FPDA_unit_1::H8 -0.0020 -0.0074 0.0025 -0.0364 -0.1353 0.0454 BPADA_6FPDA_unit_1::C17 0.0038 0.0067 0.0043 0.0704 0.1228 0.0796 BPADA_6FPDA_unit_1::H9 0.0042 -0.0026 -0.0052 0.0761 -0.0471 -0.0951 BPADA_6FPDA_unit_1::C18 -0.0031 -0.0083 -0.0064 -0.0574 -0.1527 -0.1173 BPADA_6FPDA_unit_1::C19 -0.0069 0.0058 -0.0071 -0.1266 0.1057 -0.1305 BPADA_6FPDA_unit_1::H10 -0.0062 0.0002 0.0030 -0.1143 0.0032 0.0542 BPADA_6FPDA_unit_1::C20 0.0026 -0.0050 0.0006 0.0468 -0.0923 0.0114 BPADA_6FPDA_unit_1::H11 -0.0027 -0.0016 -0.0032 -0.0487 -0.0288 -0.0586 BPADA_6FPDA_unit_1::C21 -0.0008 0.0049 -0.0090 -0.0148 0.0902 -0.1642 BPADA_6FPDA_unit_1::O4 -0.0010 -0.0068 -0.0053 -0.0190 -0.1247 -0.0974 BPADA_6FPDA_unit_1::C22 0.0010 -0.0011 -0.0016 0.0191 -0.0201 -0.0291 BPADA_6FPDA_unit_1::H12 0.0111 -0.0086 -0.0062 0.2031 -0.1580 -0.1133 BPADA_6FPDA_unit_1::C23 0.0093 0.0063 0.0007 0.1702 0.1145 0.0131 BPADA_6FPDA_unit_1::H13 0.0014 0.0000 -0.0008 0.0264 0.0004 -0.0153 BPADA_6FPDA_unit_1::C24 0.0051 0.0035 -0.0071 0.0926 0.0634 -0.1307 BPADA_6FPDA_unit_1::C25 0.0032 -0.0111 -0.0029 0.0578 -0.2036 -0.0522 BPADA_6FPDA_unit_1::H14 0.0079 0.0065 -0.0066 0.1442 0.1185 -0.1217 BPADA_6FPDA_unit_1::C26 -0.0036 -0.0025 -0.0118 -0.0663 -0.0456 -0.2165 BPADA_6FPDA_unit_1::C27 -0.0002 -0.0052 -0.0084 -0.0039 -0.0956 -0.1544 BPADA_6FPDA_unit_1::C28 -0.0010 0.0010 -0.0071 -0.0191 0.0192 -0.1303 BPADA_6FPDA_unit_1::C29 0.0020 -0.0058 0.0016 0.0373 -0.1063 0.0287 BPADA_6FPDA_unit_1::C30 0.0043 -0.0033 0.0014 0.0794 -0.0609 0.0263 BPADA_6FPDA_unit_1::C31 0.0007 0.0117 -0.0044 0.0125 0.2134 -0.0813 BPADA_6FPDA_unit_1::N2 0.0054 -0.0059 0.0016 0.0990 -0.1078 0.0302 BPADA_6FPDA_unit_1::H15 -0.0007 -0.0007 0.0022 -0.0127 -0.0127 0.0396 BPADA_6FPDA_unit_1::H16 -0.0053 0.0068 0.0057 -0.0976 0.1254 0.1037 BPADA_6FPDA_unit_1::H17 0.0011 0.0057 -0.0001 0.0201 0.1047 -0.0017 BPADA_6FPDA_unit_1::H18 -0.0008 0.0017 0.0046 -0.0142 0.0305 0.0834 BPADA_6FPDA_unit_1::H19 -0.0016 0.0049 0.0049 -0.0297 0.0897 0.0902 BPADA_6FPDA_unit_1::H20 -0.0002 -0.0002 0.0047 -0.0036 -0.0043 0.0856 BPADA_6FPDA_unit_1::O5 -0.0029 0.0005 -0.0020 -0.0533 0.0084 -0.0374 BPADA_6FPDA_unit_1::O6 0.0023 0.0023 -0.0001 0.0428 0.0430 -0.0016 BPADA_6FPDA_unit_1::C32 -0.0013 0.0033 0.0008 -0.0240 0.0611 0.0155 BPADA_6FPDA_unit_1::H21 0.0018 -0.0018 0.0009 0.0323 -0.0324 0.0165 BPADA_6FPDA_unit_1::C33 -0.0022 -0.0000 0.0024 -0.0404 -0.0009 0.0443 BPADA_6FPDA_unit_1::H22 0.0050 -0.0015 0.0030 0.0908 -0.0278 0.0545 BPADA_6FPDA_unit_1::C34 -0.0037 -0.0007 0.0007 -0.0673 -0.0128 0.0136 BPADA_6FPDA_unit_1::C35 -0.0036 -0.0005 -0.0011 -0.0661 -0.0085 -0.0199 BPADA_6FPDA_unit_1::H23 -0.0024 0.0037 -0.0043 -0.0446 0.0683 -0.0793 BPADA_6FPDA_unit_1::C36 -0.0044 -0.0001 -0.0006 -0.0811 -0.0026 -0.0118 BPADA_6FPDA_unit_1::H24 -0.0002 0.0084 -0.0013 -0.0040 0.1539 -0.0232 BPADA_6FPDA_unit_1::C37 0.0009 0.0017 0.0008 0.0159 0.0307 0.0151 BPADA_6FPDA_unit_1::C38 0.0013 -0.0051 0.0102 0.0233 -0.0930 0.1874 BPADA_6FPDA_unit_1::C39 -0.0036 0.0003 -0.0012 -0.0656 0.0046 -0.0225 BPADA_6FPDA_unit_1::H25 0.0028 -0.0080 0.0019 0.0515 -0.1468 0.0345 BPADA_6FPDA_unit_1::C40 -0.0014 0.0032 -0.0058 -0.0254 0.0580 -0.1070 BPADA_6FPDA_unit_1::H26 0.0010 -0.0006 0.0018 0.0178 -0.0113 0.0330 BPADA_6FPDA_unit_1::C41 -0.0013 -0.0028 -0.0040 -0.0236 -0.0511 -0.0727 BPADA_6FPDA_unit_1::C42 0.0005 -0.0009 -0.0036 0.0097 -0.0172 -0.0660 BPADA_6FPDA_unit_1::H27 0.0031 -0.0010 0.0040 0.0569 -0.0190 0.0735 BPADA_6FPDA_unit_1::C43 -0.0018 -0.0006 -0.0012 -0.0336 -0.0104 -0.0221 BPADA_6FPDA_unit_1::H28 0.0006 0.0005 0.0040 0.0101 0.0085 0.0741 BPADA_6FPDA_unit_1::C44 0.0034 -0.0014 0.0041 0.0630 -0.0263 0.0759 BPADA_6FPDA_unit_1::C45 -0.0002 -0.0005 0.0055 -0.0034 -0.0094 0.1009 BPADA_6FPDA_unit_1::C46 -0.0035 0.0013 0.0035 -0.0638 0.0229 0.0638 BPADA_6FPDA_unit_1::F1 -0.0004 -0.0007 0.0067 -0.0073 -0.0121 0.1235 BPADA_6FPDA_unit_1::F2 0.0030 -0.0019 0.0004 0.0555 -0.0357 0.0080 BPADA_6FPDA_unit_1::F3 0.0003 -0.0046 0.0010 0.0058 -0.0836 0.0189 BPADA_6FPDA_unit_1::F4 0.0035 0.0034 0.0012 0.0643 0.0631 0.0216 BPADA_6FPDA_unit_1::F5 0.0043 -0.0002 -0.0061 0.0780 -0.0037 -0.1121 BPADA_6FPDA_unit_1::F6 0.0027 -0.0030 0.0035 0.0493 -0.0542 0.0640 BPADA_6FPDA_unit_1::N3 -0.0051 0.0055 0.0039 -0.0935 0.1001 0.0710 BPADA_6FPDA_unit_2::C1 0.0051 -0.0005 -0.0058 0.0933 -0.0100 -0.1065 BPADA_6FPDA_unit_2::H1 -0.0028 -0.0043 0.0039 -0.0519 -0.0795 0.0708 BPADA_6FPDA_unit_2::C2 0.0026 0.0039 -0.0031 0.0483 0.0717 -0.0568 BPADA_6FPDA_unit_2::C3 -0.0019 -0.0081 0.0001 -0.0352 -0.1479 0.0022 BPADA_6FPDA_unit_2::C4 -0.0023 -0.0037 0.0026 -0.0428 -0.0682 0.0482 BPADA_6FPDA_unit_2::H2 -0.0014 -0.0017 -0.0014 -0.0263 -0.0316 -0.0262 BPADA_6FPDA_unit_2::C5 -0.0080 0.0029 0.0018 -0.1457 0.0537 0.0330 BPADA_6FPDA_unit_2::C6 0.0024 0.0095 -0.0002 0.0444 0.1743 -0.0035 BPADA_6FPDA_unit_2::H3 0.0024 -0.0012 -0.0096 0.0443 -0.0212 -0.1756 BPADA_6FPDA_unit_2::C7 -0.0020 0.0159 0.0038 -0.0361 0.2916 0.0687 BPADA_6FPDA_unit_2::C8 0.0050 -0.0072 -0.0010 0.0924 -0.1318 -0.0182 BPADA_6FPDA_unit_2::O1 0.0011 -0.0105 -0.0048 0.0197 -0.1929 -0.0878 BPADA_6FPDA_unit_2::O2 -0.0012 0.0010 0.0015 -0.0223 0.0179 0.0272 BPADA_6FPDA_unit_2::O3 -0.0146 0.0032 -0.0067 -0.2671 0.0587 -0.1222 BPADA_6FPDA_unit_2::C9 -0.0022 0.0002 0.0192 -0.0403 0.0043 0.3514 BPADA_6FPDA_unit_2::H4 0.0007 0.0004 -0.0044 0.0127 0.0072 -0.0814 BPADA_6FPDA_unit_2::C10 -0.0026 -0.0015 -0.0136 -0.0470 -0.0269 -0.2491 BPADA_6FPDA_unit_2::H5 -0.0066 0.0100 0.0092 -0.1210 0.1837 0.1692 BPADA_6FPDA_unit_2::C11 0.0002 -0.0080 -0.0056 0.0041 -0.1463 -0.1031 BPADA_6FPDA_unit_2::C12 -0.0107 0.0150 0.0013 -0.1966 0.2753 0.0237 BPADA_6FPDA_unit_2::H6 -0.0021 -0.0020 -0.0028 -0.0388 -0.0373 -0.0508 BPADA_6FPDA_unit_2::C13 -0.0151 0.0061 0.0010 -0.2772 0.1122 0.0187 BPADA_6FPDA_unit_2::H7 -0.0038 0.0120 -0.0049 -0.0691 0.2204 -0.0896 BPADA_6FPDA_unit_2::C14 0.0004 -0.0012 0.0251 0.0071 -0.0228 0.4592 BPADA_6FPDA_unit_2::C15 -0.0116 0.0111 0.0303 -0.2124 0.2027 0.5546 BPADA_6FPDA_unit_2::C16 -0.0066 -0.0157 -0.0137 -0.1213 -0.2875 -0.2509 BPADA_6FPDA_unit_2::H8 -0.0098 0.0015 0.0140 -0.1802 0.0271 0.2565 BPADA_6FPDA_unit_2::C17 0.0040 0.0018 0.0098 0.0737 0.0327 0.1786 BPADA_6FPDA_unit_2::H9 0.0002 0.0024 -0.0022 0.0043 0.0436 -0.0403 BPADA_6FPDA_unit_2::C18 0.0047 -0.0053 -0.0133 0.0851 -0.0963 -0.2428 BPADA_6FPDA_unit_2::C19 -0.0109 -0.0067 0.0080 -0.1995 -0.1231 0.1456 BPADA_6FPDA_unit_2::H10 0.0026 -0.0082 0.0012 0.0472 -0.1499 0.0220 BPADA_6FPDA_unit_2::C20 -0.0118 0.0104 0.0331 -0.2162 0.1898 0.6051 BPADA_6FPDA_unit_2::H11 0.0080 0.0063 -0.0056 0.1462 0.1152 -0.1025 BPADA_6FPDA_unit_2::C21 0.0046 -0.0049 0.0053 0.0847 -0.0898 0.0973 BPADA_6FPDA_unit_2::O4 0.0130 -0.0113 -0.0203 0.2389 -0.2063 -0.3720 BPADA_6FPDA_unit_2::C22 -0.0081 0.0036 -0.0047 -0.1492 0.0657 -0.0853 BPADA_6FPDA_unit_2::H12 0.0041 0.0059 0.0031 0.0744 0.1084 0.0576 BPADA_6FPDA_unit_2::C23 -0.0069 0.0043 0.0013 -0.1255 0.0784 0.0239 BPADA_6FPDA_unit_2::H13 -0.0030 0.0028 0.0042 -0.0551 0.0513 0.0767 BPADA_6FPDA_unit_2::C24 -0.0085 0.0100 0.0002 -0.1550 0.1835 0.0041 BPADA_6FPDA_unit_2::C25 -0.0056 0.0103 0.0025 -0.1031 0.1890 0.0461 BPADA_6FPDA_unit_2::H14 -0.0080 -0.0011 0.0031 -0.1465 -0.0206 0.0567 BPADA_6FPDA_unit_2::C26 0.0053 0.0028 0.0019 0.0969 0.0512 0.0355 BPADA_6FPDA_unit_2::C27 0.0063 -0.0049 0.0012 0.1159 -0.0892 0.0212 BPADA_6FPDA_unit_2::C28 0.0394 0.0147 -0.0138 0.7213 0.2693 -0.2530 BPADA_6FPDA_unit_2::C29 -0.0015 -0.0094 0.0083 -0.0271 -0.1723 0.1522 BPADA_6FPDA_unit_2::C30 0.0206 0.0081 0.0042 0.3778 0.1488 0.0768 BPADA_6FPDA_unit_2::C31 -0.0185 -0.0015 -0.0037 -0.3387 -0.0281 -0.0686 BPADA_6FPDA_unit_2::N2 0.0137 0.0015 0.0019 0.2510 0.0278 0.0355 BPADA_6FPDA_unit_2::H15 -0.0053 0.0044 -0.0001 -0.0975 0.0812 -0.0017 BPADA_6FPDA_unit_2::H16 -0.0106 0.0090 0.0038 -0.1945 0.1641 0.0703 BPADA_6FPDA_unit_2::H17 -0.0209 -0.0123 0.0272 -0.3823 -0.2245 0.4974 BPADA_6FPDA_unit_2::H18 0.0081 0.0080 -0.0035 0.1490 0.1458 -0.0641 BPADA_6FPDA_unit_2::H19 -0.0019 0.0212 -0.0056 -0.0343 0.3876 -0.1023 BPADA_6FPDA_unit_2::H20 0.0126 -0.0069 -0.0152 0.2310 -0.1254 -0.2775 BPADA_6FPDA_unit_2::O5 0.0146 -0.0018 0.0028 0.2674 -0.0328 0.0518 BPADA_6FPDA_unit_2::O6 -0.0179 -0.0076 0.0014 -0.3269 -0.1394 0.0254 BPADA_6FPDA_unit_2::C32 -0.0067 0.0094 -0.0061 -0.1220 0.1729 -0.1125 BPADA_6FPDA_unit_2::H21 0.0049 -0.0001 -0.0045 0.0888 -0.0020 -0.0827 BPADA_6FPDA_unit_2::C33 0.0060 -0.0056 -0.0048 0.1102 -0.1034 -0.0870 BPADA_6FPDA_unit_2::H22 0.0063 -0.0067 -0.0000 0.1145 -0.1222 -0.0008 BPADA_6FPDA_unit_2::C34 0.0036 -0.0057 0.0029 0.0665 -0.1051 0.0524 BPADA_6FPDA_unit_2::C35 -0.0034 -0.0017 -0.0009 -0.0621 -0.0305 -0.0172 BPADA_6FPDA_unit_2::H23 0.0021 0.0014 0.0019 0.0390 0.0260 0.0344 BPADA_6FPDA_unit_2::C36 -0.0045 -0.0052 0.0033 -0.0831 -0.0952 0.0613 BPADA_6FPDA_unit_2::H24 0.0040 -0.0018 0.0001 0.0741 -0.0327 0.0016 BPADA_6FPDA_unit_2::C37 -0.0020 -0.0072 0.0039 -0.0364 -0.1321 0.0714 BPADA_6FPDA_unit_2::C38 0.0017 -0.0009 -0.0104 0.0310 -0.0168 -0.1910 BPADA_6FPDA_unit_2::C39 0.0044 -0.0004 0.0021 0.0800 -0.0078 0.0391 BPADA_6FPDA_unit_2::H25 0.0052 -0.0032 -0.0035 0.0947 -0.0591 -0.0636 BPADA_6FPDA_unit_2::C40 -0.0017 0.0067 0.0052 -0.0311 0.1231 0.0960 BPADA_6FPDA_unit_2::H26 -0.0001 -0.0011 -0.0029 -0.0011 -0.0204 -0.0537 BPADA_6FPDA_unit_2::C41 0.0002 0.0061 -0.0011 0.0037 0.1120 -0.0209 BPADA_6FPDA_unit_2::C42 0.0056 -0.0031 -0.0007 0.1018 -0.0565 -0.0136 BPADA_6FPDA_unit_2::H27 -0.0009 0.0011 -0.0025 -0.0163 0.0199 -0.0453 BPADA_6FPDA_unit_2::C43 0.0066 -0.0016 -0.0015 0.1200 -0.0300 -0.0267 BPADA_6FPDA_unit_2::H28 -0.0033 0.0018 -0.0036 -0.0606 0.0322 -0.0667 BPADA_6FPDA_unit_2::C44 0.0023 -0.0037 -0.0049 0.0412 -0.0683 -0.0905 BPADA_6FPDA_unit_2::C45 -0.0033 -0.0094 0.0017 -0.0603 -0.1728 0.0308 BPADA_6FPDA_unit_2::C46 -0.0112 -0.0065 0.0073 -0.2049 -0.1195 0.1336 BPADA_6FPDA_unit_2::F1 -0.0005 0.0076 -0.0070 -0.0090 0.1387 -0.1290 BPADA_6FPDA_unit_2::F2 -0.0068 0.0008 0.0079 -0.1253 0.0144 0.1455 BPADA_6FPDA_unit_2::F3 -0.0005 0.0118 -0.0029 -0.0095 0.2164 -0.0526 BPADA_6FPDA_unit_2::F4 0.0032 -0.0094 0.0010 0.0594 -0.1720 0.0179 BPADA_6FPDA_unit_2::F5 0.0037 -0.0015 0.0018 0.0678 -0.0268 0.0336 BPADA_6FPDA_unit_2::F6 0.0056 0.0002 0.0074 0.1027 0.0041 0.1363 BPADA_6FPDA_unit_2::N3 0.0032 -0.0002 0.0047 0.0588 -0.0045 0.0855 BPADA_6FPDA_unit_3::C1 0.0019 -0.0010 0.0085 0.0339 -0.0184 0.1563 BPADA_6FPDA_unit_3::H1 -0.0052 0.0045 -0.0044 -0.0949 0.0830 -0.0813 BPADA_6FPDA_unit_3::C2 -0.0145 0.0074 -0.0138 -0.2663 0.1360 -0.2521 BPADA_6FPDA_unit_3::C3 0.0044 -0.0074 -0.0027 0.0797 -0.1364 -0.0501 BPADA_6FPDA_unit_3::C4 -0.0122 0.0083 -0.0010 -0.2241 0.1525 -0.0175 BPADA_6FPDA_unit_3::H2 0.0031 -0.0064 0.0013 0.0573 -0.1174 0.0235 BPADA_6FPDA_unit_3::C5 -0.0044 -0.0037 0.0127 -0.0798 -0.0677 0.2316 BPADA_6FPDA_unit_3::C6 0.0066 -0.0053 -0.0010 0.1202 -0.0970 -0.0176 BPADA_6FPDA_unit_3::H3 -0.0051 0.0033 -0.0001 -0.0938 0.0613 -0.0024 BPADA_6FPDA_unit_3::C7 -0.0132 0.0032 -0.0094 -0.2417 0.0592 -0.1722 BPADA_6FPDA_unit_3::C8 0.0012 -0.0133 -0.0038 0.0211 -0.2438 -0.0698 BPADA_6FPDA_unit_3::O1 0.0118 -0.0127 0.0166 0.2155 -0.2316 0.3035 BPADA_6FPDA_unit_3::O2 -0.0079 -0.0140 0.0110 -0.1454 -0.2555 0.2020 BPADA_6FPDA_unit_3::O3 0.0086 0.0042 -0.0097 0.1568 0.0776 -0.1774 BPADA_6FPDA_unit_3::C9 -0.0079 0.0045 -0.0000 -0.1445 0.0831 -0.0009 BPADA_6FPDA_unit_3::H4 0.0052 0.0023 -0.0056 0.0946 0.0429 -0.1018 BPADA_6FPDA_unit_3::C10 -0.0006 -0.0040 0.0004 -0.0107 -0.0731 0.0073 BPADA_6FPDA_unit_3::H5 -0.0054 0.0003 -0.0011 -0.0987 0.0064 -0.0203 BPADA_6FPDA_unit_3::C11 0.0036 0.0009 -0.0004 0.0667 0.0168 -0.0065 BPADA_6FPDA_unit_3::C12 0.0025 0.0057 0.0004 0.0453 0.1050 0.0068 BPADA_6FPDA_unit_3::H6 -0.0036 0.0016 -0.0031 -0.0661 0.0301 -0.0566 BPADA_6FPDA_unit_3::C13 0.0025 0.0014 0.0008 0.0451 0.0263 0.0153 BPADA_6FPDA_unit_3::H7 0.0019 0.0032 -0.0022 0.0340 0.0593 -0.0396 BPADA_6FPDA_unit_3::C14 0.0056 0.0021 0.0011 0.1032 0.0387 0.0199 BPADA_6FPDA_unit_3::C15 -0.0106 0.0057 -0.0034 -0.1939 0.1048 -0.0616 BPADA_6FPDA_unit_3::C16 0.0052 0.0012 -0.0004 0.0953 0.0222 -0.0075 BPADA_6FPDA_unit_3::H8 0.0013 -0.0041 -0.0006 0.0238 -0.0754 -0.0113 BPADA_6FPDA_unit_3::C17 0.0028 0.0024 -0.0019 0.0504 0.0436 -0.0351 BPADA_6FPDA_unit_3::H9 -0.0062 0.0020 0.0018 -0.1137 0.0360 0.0328 BPADA_6FPDA_unit_3::C18 0.0032 0.0025 0.0003 0.0580 0.0464 0.0061 BPADA_6FPDA_unit_3::C19 0.0041 -0.0031 0.0033 0.0743 -0.0569 0.0599 BPADA_6FPDA_unit_3::H10 0.0016 0.0001 0.0028 0.0298 0.0023 0.0507 BPADA_6FPDA_unit_3::C20 0.0007 0.0013 0.0033 0.0120 0.0239 0.0599 BPADA_6FPDA_unit_3::H11 0.0021 0.0048 0.0020 0.0389 0.0888 0.0373 BPADA_6FPDA_unit_3::C21 0.0053 0.0032 -0.0007 0.0965 0.0583 -0.0133 BPADA_6FPDA_unit_3::O4 0.0013 0.0041 0.0041 0.0247 0.0755 0.0757 BPADA_6FPDA_unit_3::C22 0.0159 0.0099 -0.0113 0.2912 0.1808 -0.2060 BPADA_6FPDA_unit_3::H12 0.0047 -0.0071 -0.0033 0.0868 -0.1299 -0.0598 BPADA_6FPDA_unit_3::C23 0.0045 -0.0012 -0.0041 0.0824 -0.0220 -0.0753 BPADA_6FPDA_unit_3::H13 -0.0049 0.0010 0.0116 -0.0898 0.0174 0.2126 BPADA_6FPDA_unit_3::C24 -0.0056 -0.0010 -0.0036 -0.1018 -0.0174 -0.0664 BPADA_6FPDA_unit_3::C25 -0.0079 -0.0013 -0.0014 -0.1445 -0.0234 -0.0252 BPADA_6FPDA_unit_3::H14 0.0070 -0.0052 0.0041 0.1276 -0.0958 0.0756 BPADA_6FPDA_unit_3::C26 -0.0093 0.0014 -0.0215 -0.1705 0.0252 -0.3927 BPADA_6FPDA_unit_3::C27 -0.0022 0.0183 -0.0006 -0.0406 0.3352 -0.0118 BPADA_6FPDA_unit_3::C28 -0.0009 -0.0010 0.0025 -0.0161 -0.0174 0.0451 BPADA_6FPDA_unit_3::C29 0.0007 0.0048 -0.0025 0.0131 0.0875 -0.0454 BPADA_6FPDA_unit_3::C30 0.0026 0.0010 0.0014 0.0475 0.0188 0.0262 BPADA_6FPDA_unit_3::C31 0.0171 -0.0046 -0.0077 0.3127 -0.0842 -0.1401 BPADA_6FPDA_unit_3::N2 -0.0075 -0.0013 -0.0016 -0.1373 -0.0239 -0.0290 BPADA_6FPDA_unit_3::H15 -0.0011 0.0004 -0.0054 -0.0208 0.0074 -0.0986 BPADA_6FPDA_unit_3::H16 0.0034 0.0011 -0.0042 0.0619 0.0209 -0.0760 BPADA_6FPDA_unit_3::H17 0.0038 0.0036 -0.0063 0.0701 0.0662 -0.1161 BPADA_6FPDA_unit_3::H18 0.0061 -0.0015 0.0024 0.1116 -0.0278 0.0439 BPADA_6FPDA_unit_3::H19 0.0034 0.0001 -0.0014 0.0619 0.0027 -0.0264 BPADA_6FPDA_unit_3::H20 0.0048 -0.0003 0.0021 0.0880 -0.0056 0.0386 BPADA_6FPDA_unit_3::O5 0.0000 0.0066 0.0073 0.0001 0.1209 0.1336 BPADA_6FPDA_unit_3::O6 -0.0035 -0.0062 -0.0070 -0.0636 -0.1140 -0.1278 BPADA_6FPDA_unit_3::C32 -0.0038 -0.0105 -0.0098 -0.0693 -0.1922 -0.1789 BPADA_6FPDA_unit_3::H21 -0.0075 0.0092 -0.0052 -0.1368 0.1687 -0.0949 BPADA_6FPDA_unit_3::C33 0.0044 -0.0068 -0.0092 0.0810 -0.1236 -0.1685 BPADA_6FPDA_unit_3::H22 -0.0100 0.0181 0.0019 -0.1831 0.3314 0.0352 BPADA_6FPDA_unit_3::C34 -0.0015 0.0051 -0.0054 -0.0270 0.0937 -0.0980 BPADA_6FPDA_unit_3::C35 0.0181 0.0123 -0.0001 0.3312 0.2246 -0.0018 BPADA_6FPDA_unit_3::H23 -0.0173 0.0058 0.0032 -0.3174 0.1066 0.0590 BPADA_6FPDA_unit_3::C36 0.0119 0.0191 0.0053 0.2183 0.3498 0.0979 BPADA_6FPDA_unit_3::H24 -0.0026 0.0071 -0.0016 -0.0476 0.1294 -0.0298 BPADA_6FPDA_unit_3::C37 -0.0052 0.0003 -0.0013 -0.0945 0.0052 -0.0242 BPADA_6FPDA_unit_3::C38 -0.0046 -0.0075 0.0034 -0.0845 -0.1365 0.0617 BPADA_6FPDA_unit_3::C39 -0.0035 0.0058 -0.0032 -0.0648 0.1066 -0.0577 BPADA_6FPDA_unit_3::H25 -0.0047 0.0027 -0.0007 -0.0852 0.0495 -0.0127 BPADA_6FPDA_unit_3::C40 -0.0005 0.0004 -0.0028 -0.0084 0.0066 -0.0507 BPADA_6FPDA_unit_3::H26 -0.0037 0.0003 -0.0032 -0.0684 0.0060 -0.0586 BPADA_6FPDA_unit_3::C41 -0.0013 -0.0012 -0.0010 -0.0234 -0.0218 -0.0186 BPADA_6FPDA_unit_3::C42 -0.0050 0.0047 -0.0014 -0.0917 0.0854 -0.0265 BPADA_6FPDA_unit_3::H27 -0.0063 0.0073 -0.0050 -0.1153 0.1343 -0.0914 BPADA_6FPDA_unit_3::C43 -0.0042 0.0050 -0.0018 -0.0764 0.0908 -0.0329 BPADA_6FPDA_unit_3::H28 -0.0008 -0.0029 0.0020 -0.0151 -0.0538 0.0363 BPADA_6FPDA_unit_3::C44 0.0025 -0.0015 -0.0020 0.0451 -0.0274 -0.0360 BPADA_6FPDA_unit_3::C45 -0.0083 -0.0013 0.0005 -0.1511 -0.0234 0.0100 BPADA_6FPDA_unit_3::C46 0.0065 0.0137 -0.0002 0.1197 0.2502 -0.0030 BPADA_6FPDA_unit_3::F1 -0.0014 0.0030 0.0014 -0.0256 0.0547 0.0265 BPADA_6FPDA_unit_3::F2 -0.0031 -0.0062 0.0041 -0.0573 -0.1137 0.0752 BPADA_6FPDA_unit_3::F3 -0.0011 -0.0047 -0.0014 -0.0198 -0.0857 -0.0253 BPADA_6FPDA_unit_3::F4 -0.0074 -0.0019 -0.0054 -0.1351 -0.0345 -0.0993 BPADA_6FPDA_unit_3::F5 0.0006 0.0075 -0.0005 0.0105 0.1377 -0.0083 BPADA_6FPDA_unit_3::F6 0.0078 -0.0011 0.0031 0.1437 -0.0206 0.0562 BPADA_6FPDA_unit_3::N3 -0.0096 0.0016 -0.0031 -0.1755 0.0292 -0.0576 BPADA_6FPDA_unit_4::C1 -0.0032 -0.0072 0.0038 -0.0578 -0.1317 0.0704 BPADA_6FPDA_unit_4::H1 -0.0067 -0.0042 0.0081 -0.1234 -0.0777 0.1483 BPADA_6FPDA_unit_4::C2 -0.0078 0.0038 0.0089 -0.1419 0.0703 0.1621 BPADA_6FPDA_unit_4::C3 -0.0042 0.0034 0.0043 -0.0767 0.0624 0.0780 BPADA_6FPDA_unit_4::C4 -0.0015 -0.0013 0.0016 -0.0268 -0.0236 0.0286 BPADA_6FPDA_unit_4::H2 -0.0051 -0.0017 0.0028 -0.0938 -0.0311 0.0509 BPADA_6FPDA_unit_4::C5 -0.0048 -0.0020 0.0035 -0.0887 -0.0367 0.0648 BPADA_6FPDA_unit_4::C6 -0.0004 -0.0003 0.0070 -0.0072 -0.0046 0.1285 BPADA_6FPDA_unit_4::H3 -0.0029 -0.0029 0.0063 -0.0535 -0.0524 0.1152 BPADA_6FPDA_unit_4::C7 -0.0170 -0.0046 0.0152 -0.3118 -0.0848 0.2780 BPADA_6FPDA_unit_4::C8 -0.0073 0.0044 0.0004 -0.1332 0.0805 0.0080 BPADA_6FPDA_unit_4::O1 0.0111 0.0033 -0.0050 0.2039 0.0611 -0.0919 BPADA_6FPDA_unit_4::O2 -0.0034 -0.0103 0.0008 -0.0617 -0.1893 0.0143 BPADA_6FPDA_unit_4::O3 -0.0050 -0.0038 -0.0003 -0.0917 -0.0704 -0.0046 BPADA_6FPDA_unit_4::C9 -0.0034 0.0013 -0.0006 -0.0616 0.0232 -0.0116 BPADA_6FPDA_unit_4::H4 0.0001 -0.0056 0.0008 0.0027 -0.1031 0.0137 BPADA_6FPDA_unit_4::C10 0.0010 -0.0040 0.0007 0.0190 -0.0739 0.0137 BPADA_6FPDA_unit_4::H5 -0.0000 -0.0011 -0.0020 -0.0005 -0.0202 -0.0367 BPADA_6FPDA_unit_4::C11 -0.0001 0.0050 -0.0033 -0.0014 0.0913 -0.0612 BPADA_6FPDA_unit_4::C12 -0.0040 -0.0016 -0.0012 -0.0734 -0.0285 -0.0215 BPADA_6FPDA_unit_4::H6 -0.0065 -0.0010 -0.0041 -0.1190 -0.0185 -0.0751 BPADA_6FPDA_unit_4::C13 0.0015 0.0033 -0.0018 0.0279 0.0604 -0.0328 BPADA_6FPDA_unit_4::H7 0.0008 0.0022 -0.0000 0.0140 0.0396 -0.0003 BPADA_6FPDA_unit_4::C14 0.0022 -0.0016 -0.0004 0.0403 -0.0297 -0.0079 BPADA_6FPDA_unit_4::C15 0.0024 -0.0018 -0.0019 0.0430 -0.0327 -0.0342 BPADA_6FPDA_unit_4::C16 -0.0016 0.0044 0.0032 -0.0293 0.0813 0.0591 BPADA_6FPDA_unit_4::H8 0.0001 0.0003 0.0015 0.0009 0.0046 0.0280 BPADA_6FPDA_unit_4::C17 -0.0015 -0.0006 -0.0029 -0.0281 -0.0106 -0.0539 BPADA_6FPDA_unit_4::H9 -0.0012 0.0034 -0.0023 -0.0224 0.0630 -0.0422 BPADA_6FPDA_unit_4::C18 -0.0028 0.0002 -0.0002 -0.0522 0.0044 -0.0042 BPADA_6FPDA_unit_4::C19 0.0035 -0.0000 -0.0002 0.0642 -0.0003 -0.0037 BPADA_6FPDA_unit_4::H10 -0.0014 0.0018 -0.0025 -0.0259 0.0336 -0.0458 BPADA_6FPDA_unit_4::C20 0.0012 -0.0007 -0.0017 0.0228 -0.0124 -0.0316 BPADA_6FPDA_unit_4::H11 0.0001 -0.0015 -0.0000 0.0015 -0.0269 -0.0006 BPADA_6FPDA_unit_4::C21 0.0004 -0.0035 -0.0030 0.0072 -0.0646 -0.0549 BPADA_6FPDA_unit_4::O4 0.0028 0.0053 0.0020 0.0511 0.0976 0.0362 BPADA_6FPDA_unit_4::C22 0.0011 -0.0003 -0.0023 0.0199 -0.0060 -0.0425 BPADA_6FPDA_unit_4::H12 0.0010 0.0012 -0.0027 0.0184 0.0222 -0.0495 BPADA_6FPDA_unit_4::C23 0.0066 -0.0023 0.0014 0.1200 -0.0417 0.0256 BPADA_6FPDA_unit_4::H13 0.0045 -0.0019 0.0007 0.0823 -0.0353 0.0126 BPADA_6FPDA_unit_4::C24 -0.0022 -0.0019 -0.0017 -0.0399 -0.0349 -0.0317 BPADA_6FPDA_unit_4::C25 0.0001 0.0004 -0.0026 0.0015 0.0077 -0.0484 BPADA_6FPDA_unit_4::H14 -0.0019 0.0055 -0.0024 -0.0346 0.1000 -0.0432 BPADA_6FPDA_unit_4::C26 0.0028 0.0007 -0.0045 0.0506 0.0133 -0.0832 BPADA_6FPDA_unit_4::C27 -0.0010 0.0008 0.0031 -0.0191 0.0150 0.0562 BPADA_6FPDA_unit_4::C28 0.0023 0.0003 -0.0008 0.0423 0.0060 -0.0145 BPADA_6FPDA_unit_4::C29 0.0016 0.0031 -0.0045 0.0299 0.0574 -0.0823 BPADA_6FPDA_unit_4::C30 -0.0023 0.0017 0.0055 -0.0429 0.0311 0.1015 BPADA_6FPDA_unit_4::C31 0.0293 0.0226 -0.0100 0.5369 0.4146 -0.1828 BPADA_6FPDA_unit_4::N2 -0.0016 -0.0012 -0.0058 -0.0286 -0.0226 -0.1055 BPADA_6FPDA_unit_4::H15 0.0006 0.0022 -0.0025 0.0112 0.0403 -0.0459 BPADA_6FPDA_unit_4::H16 -0.0011 0.0035 0.0019 -0.0200 0.0632 0.0356 BPADA_6FPDA_unit_4::H17 0.0053 -0.0003 -0.0007 0.0971 -0.0058 -0.0134 BPADA_6FPDA_unit_4::H18 -0.0002 0.0045 0.0003 -0.0044 0.0827 0.0062 BPADA_6FPDA_unit_4::H19 0.0035 0.0027 -0.0052 0.0638 0.0500 -0.0943 BPADA_6FPDA_unit_4::H20 -0.0013 0.0014 -0.0005 -0.0242 0.0263 -0.0096 BPADA_6FPDA_unit_4::O5 -0.0245 -0.0037 0.0098 -0.4494 -0.0681 0.1786 BPADA_6FPDA_unit_4::O6 0.0004 0.0050 -0.0030 0.0080 0.0915 -0.0544 BPADA_6FPDA_unit_4::C32 0.0045 0.0013 0.0095 0.0824 0.0247 0.1745 BPADA_6FPDA_unit_4::H21 0.0026 -0.0079 0.0030 0.0476 -0.1443 0.0552 BPADA_6FPDA_unit_4::C33 0.0080 0.0019 -0.0012 0.1458 0.0354 -0.0227 BPADA_6FPDA_unit_4::H22 -0.0072 0.0001 0.0049 -0.1319 0.0016 0.0894 BPADA_6FPDA_unit_4::C34 0.0000 -0.0009 0.0130 0.0001 -0.0165 0.2374 BPADA_6FPDA_unit_4::C35 0.0052 -0.0039 0.0037 0.0954 -0.0723 0.0674 BPADA_6FPDA_unit_4::H23 0.0045 0.0078 -0.0004 0.0826 0.1430 -0.0068 BPADA_6FPDA_unit_4::C36 0.0011 -0.0036 0.0043 0.0209 -0.0663 0.0780 BPADA_6FPDA_unit_4::H24 0.0015 0.0021 -0.0006 0.0281 0.0391 -0.0104 BPADA_6FPDA_unit_4::C37 0.0017 0.0028 0.0016 0.0312 0.0516 0.0285 BPADA_6FPDA_unit_4::C38 -0.0056 -0.0119 -0.0027 -0.1025 -0.2174 -0.0493 BPADA_6FPDA_unit_4::C39 0.0023 0.0097 0.0022 0.0418 0.1771 0.0407 BPADA_6FPDA_unit_4::H25 -0.0027 0.0011 -0.0038 -0.0486 0.0210 -0.0695 BPADA_6FPDA_unit_4::C40 -0.0006 0.0088 0.0102 -0.0117 0.1617 0.1863 BPADA_6FPDA_unit_4::H26 0.0038 -0.0052 0.0035 0.0699 -0.0957 0.0638 BPADA_6FPDA_unit_4::C41 0.0037 0.0013 0.0098 0.0673 0.0236 0.1798 BPADA_6FPDA_unit_4::C42 0.0087 -0.0020 0.0033 0.1589 -0.0363 0.0607 BPADA_6FPDA_unit_4::H27 -0.0043 0.0025 0.0077 -0.0791 0.0466 0.1413 BPADA_6FPDA_unit_4::C43 0.0051 -0.0002 0.0019 0.0941 -0.0038 0.0344 BPADA_6FPDA_unit_4::H28 -0.0031 0.0012 0.0013 -0.0566 0.0222 0.0243 BPADA_6FPDA_unit_4::C44 -0.0020 0.0059 0.0022 -0.0371 0.1084 0.0400 BPADA_6FPDA_unit_4::C45 0.0092 -0.0002 -0.0024 0.1683 -0.0042 -0.0432 BPADA_6FPDA_unit_4::C46 0.0023 0.0005 -0.0047 0.0422 0.0094 -0.0869 BPADA_6FPDA_unit_4::F1 -0.0029 -0.0006 -0.0039 -0.0539 -0.0106 -0.0713 BPADA_6FPDA_unit_4::F2 -0.0044 0.0019 0.0004 -0.0812 0.0343 0.0066 BPADA_6FPDA_unit_4::F3 -0.0124 -0.0003 -0.0024 -0.2266 -0.0053 -0.0433 BPADA_6FPDA_unit_4::F4 0.0018 0.0036 -0.0063 0.0334 0.0662 -0.1159 BPADA_6FPDA_unit_4::F5 0.0010 0.0014 -0.0054 0.0190 0.0262 -0.0992 BPADA_6FPDA_unit_4::F6 -0.0053 0.0027 0.0007 -0.0965 0.0486 0.0132 BPADA_6FPDA_unit_4::N3 0.0031 0.0015 0.0029 0.0559 0.0272 0.0535 BPADA_6FPDA_unit_5::C1 -0.0004 0.0063 0.0074 -0.0081 0.1154 0.1356 BPADA_6FPDA_unit_5::H1 0.0058 -0.0017 0.0030 0.1063 -0.0310 0.0556 BPADA_6FPDA_unit_5::C2 0.0032 0.0010 -0.0023 0.0594 0.0185 -0.0417 BPADA_6FPDA_unit_5::C3 0.0014 0.0013 0.0061 0.0256 0.0236 0.1112 BPADA_6FPDA_unit_5::C4 -0.0030 0.0033 0.0031 -0.0544 0.0609 0.0576 BPADA_6FPDA_unit_5::H2 0.0011 -0.0055 0.0053 0.0205 -0.1014 0.0972 BPADA_6FPDA_unit_5::C5 0.0055 -0.0057 0.0013 0.1013 -0.1044 0.0237 BPADA_6FPDA_unit_5::C6 0.0026 -0.0038 0.0057 0.0473 -0.0693 0.1052 BPADA_6FPDA_unit_5::H3 0.0035 0.0005 0.0055 0.0639 0.0096 0.1004 BPADA_6FPDA_unit_5::C7 -0.0030 0.0186 -0.0051 -0.0541 0.3401 -0.0939 BPADA_6FPDA_unit_5::C8 0.0005 -0.0011 0.0143 0.0099 -0.0196 0.2614 BPADA_6FPDA_unit_5::O1 0.0047 -0.0121 0.0176 0.0861 -0.2224 0.3224 BPADA_6FPDA_unit_5::O2 -0.0023 -0.0015 0.0002 -0.0422 -0.0278 0.0040 BPADA_6FPDA_unit_5::O3 -0.0008 -0.0016 0.0014 -0.0141 -0.0296 0.0263 BPADA_6FPDA_unit_5::C9 -0.0034 -0.0001 0.0028 -0.0628 -0.0026 0.0507 BPADA_6FPDA_unit_5::H4 -0.0034 -0.0049 -0.0035 -0.0626 -0.0894 -0.0632 BPADA_6FPDA_unit_5::C10 -0.0015 0.0007 -0.0000 -0.0267 0.0134 -0.0006 BPADA_6FPDA_unit_5::H5 -0.0063 -0.0019 0.0017 -0.1152 -0.0342 0.0306 BPADA_6FPDA_unit_5::C11 0.0008 -0.0009 -0.0019 0.0153 -0.0164 -0.0352 BPADA_6FPDA_unit_5::C12 -0.0009 0.0004 0.0075 -0.0164 0.0078 0.1369 BPADA_6FPDA_unit_5::H6 0.0011 0.0009 0.0046 0.0200 0.0157 0.0836 BPADA_6FPDA_unit_5::C13 -0.0014 -0.0034 0.0041 -0.0249 -0.0626 0.0748 BPADA_6FPDA_unit_5::H7 0.0011 -0.0009 0.0027 0.0207 -0.0160 0.0493 BPADA_6FPDA_unit_5::C14 -0.0035 -0.0024 -0.0018 -0.0643 -0.0432 -0.0327 BPADA_6FPDA_unit_5::C15 -0.0012 -0.0023 0.0012 -0.0227 -0.0427 0.0217 BPADA_6FPDA_unit_5::C16 0.0022 -0.0026 -0.0005 0.0398 -0.0483 -0.0088 BPADA_6FPDA_unit_5::H8 -0.0017 0.0015 0.0001 -0.0312 0.0271 0.0018 BPADA_6FPDA_unit_5::C17 -0.0003 -0.0022 -0.0017 -0.0062 -0.0398 -0.0310 BPADA_6FPDA_unit_5::H9 0.0007 -0.0003 -0.0030 0.0136 -0.0057 -0.0558 BPADA_6FPDA_unit_5::C18 0.0010 0.0011 -0.0002 0.0179 0.0201 -0.0041 BPADA_6FPDA_unit_5::C19 0.0032 -0.0007 0.0008 0.0589 -0.0137 0.0144 BPADA_6FPDA_unit_5::H10 -0.0025 0.0017 -0.0031 -0.0452 0.0311 -0.0567 BPADA_6FPDA_unit_5::C20 -0.0002 0.0003 0.0005 -0.0043 0.0053 0.0088 BPADA_6FPDA_unit_5::H11 -0.0022 -0.0006 -0.0020 -0.0412 -0.0113 -0.0373 BPADA_6FPDA_unit_5::C21 0.0012 -0.0018 -0.0005 0.0216 -0.0336 -0.0087 BPADA_6FPDA_unit_5::O4 0.0015 0.0000 0.0013 0.0279 0.0002 0.0238 BPADA_6FPDA_unit_5::C22 0.0079 -0.0079 0.0070 0.1439 -0.1448 0.1278 BPADA_6FPDA_unit_5::H12 0.0001 0.0017 0.0073 0.0023 0.0303 0.1344 BPADA_6FPDA_unit_5::C23 0.0007 -0.0094 -0.0015 0.0127 -0.1715 -0.0283 BPADA_6FPDA_unit_5::H13 -0.0090 -0.0091 0.0027 -0.1651 -0.1669 0.0492 BPADA_6FPDA_unit_5::C24 -0.0081 0.0033 -0.0013 -0.1474 0.0612 -0.0244 BPADA_6FPDA_unit_5::C25 -0.0063 0.0096 0.0005 -0.1158 0.1750 0.0086 BPADA_6FPDA_unit_5::H14 0.0003 0.0006 0.0004 0.0062 0.0107 0.0072 BPADA_6FPDA_unit_5::C26 0.0043 -0.0049 0.0046 0.0789 -0.0893 0.0842 BPADA_6FPDA_unit_5::C27 0.0031 0.0019 0.0011 0.0567 0.0342 0.0208 BPADA_6FPDA_unit_5::C28 -0.0022 -0.0040 -0.0020 -0.0394 -0.0733 -0.0361 BPADA_6FPDA_unit_5::C29 -0.0001 -0.0022 -0.0013 -0.0021 -0.0407 -0.0232 BPADA_6FPDA_unit_5::C30 -0.0104 0.0044 -0.0022 -0.1908 0.0802 -0.0408 BPADA_6FPDA_unit_5::C31 0.0064 0.0073 0.0392 0.1163 0.1339 0.7182 BPADA_6FPDA_unit_5::N2 -0.0175 0.0044 -0.0195 -0.3198 0.0811 -0.3563 BPADA_6FPDA_unit_5::H15 -0.0031 -0.0014 -0.0009 -0.0562 -0.0250 -0.0168 BPADA_6FPDA_unit_5::H16 -0.0003 -0.0017 -0.0016 -0.0058 -0.0310 -0.0291 BPADA_6FPDA_unit_5::H17 0.0020 -0.0028 -0.0054 0.0365 -0.0517 -0.0995 BPADA_6FPDA_unit_5::H18 0.0024 -0.0023 0.0025 0.0435 -0.0427 0.0461 BPADA_6FPDA_unit_5::H19 -0.0047 -0.0033 0.0018 -0.0853 -0.0611 0.0336 BPADA_6FPDA_unit_5::H20 0.0026 -0.0011 -0.0032 0.0477 -0.0204 -0.0592 BPADA_6FPDA_unit_5::O5 -0.0048 -0.0129 -0.0174 -0.0871 -0.2361 -0.3193 BPADA_6FPDA_unit_5::O6 0.0130 -0.0030 0.0216 0.2376 -0.0545 0.3962 BPADA_6FPDA_unit_5::C32 0.0147 0.0113 0.0032 0.2692 0.2060 0.0580 BPADA_6FPDA_unit_5::H21 -0.0028 0.0063 0.0036 -0.0519 0.1146 0.0651 BPADA_6FPDA_unit_5::C33 -0.0100 0.0004 -0.0065 -0.1835 0.0076 -0.1188 BPADA_6FPDA_unit_5::H22 0.0018 0.0100 -0.0057 0.0330 0.1839 -0.1051 BPADA_6FPDA_unit_5::C34 0.0201 -0.0015 0.0241 0.3678 -0.0281 0.4410 BPADA_6FPDA_unit_5::C35 -0.0160 -0.0053 -0.0056 -0.2936 -0.0977 -0.1026 BPADA_6FPDA_unit_5::H23 0.0111 0.0049 -0.0069 0.2023 0.0896 -0.1261 BPADA_6FPDA_unit_5::C36 0.0136 -0.0126 0.0018 0.2497 -0.2302 0.0338 BPADA_6FPDA_unit_5::H24 0.0007 -0.0029 -0.0032 0.0120 -0.0529 -0.0587 BPADA_6FPDA_unit_5::C37 0.0090 0.0006 0.0058 0.1648 0.0107 0.1068 BPADA_6FPDA_unit_5::C38 -0.0111 0.0192 -0.0116 -0.2040 0.3512 -0.2129 BPADA_6FPDA_unit_5::C39 0.0075 0.0040 -0.0043 0.1371 0.0739 -0.0791 BPADA_6FPDA_unit_5::H25 0.0139 0.0035 -0.0087 0.2552 0.0647 -0.1600 BPADA_6FPDA_unit_5::C40 -0.0024 0.0082 0.0069 -0.0434 0.1496 0.1261 BPADA_6FPDA_unit_5::H26 0.0030 -0.0033 -0.0128 0.0558 -0.0603 -0.2338 BPADA_6FPDA_unit_5::C41 -0.0035 0.0013 -0.0055 -0.0633 0.0233 -0.1005 BPADA_6FPDA_unit_5::C42 -0.0020 -0.0018 0.0013 -0.0369 -0.0338 0.0235 BPADA_6FPDA_unit_5::H27 -0.0006 -0.0075 0.0073 -0.0115 -0.1375 0.1329 BPADA_6FPDA_unit_5::C43 0.0012 -0.0016 0.0056 0.0224 -0.0293 0.1028 BPADA_6FPDA_unit_5::H28 -0.0112 0.0103 -0.0037 -0.2053 0.1882 -0.0679 BPADA_6FPDA_unit_5::C44 -0.0033 -0.0074 -0.0100 -0.0599 -0.1351 -0.1826 BPADA_6FPDA_unit_5::C45 -0.0070 0.0045 -0.0130 -0.1285 0.0830 -0.2384 BPADA_6FPDA_unit_5::C46 -0.0108 0.0142 -0.0059 -0.1977 0.2597 -0.1073 BPADA_6FPDA_unit_5::F1 -0.0069 0.0004 -0.0024 -0.1259 0.0065 -0.0431 BPADA_6FPDA_unit_5::F2 0.0105 -0.0046 -0.0009 0.1929 -0.0846 -0.0170 BPADA_6FPDA_unit_5::F3 0.0026 -0.0008 -0.0012 0.0485 -0.0144 -0.0216 BPADA_6FPDA_unit_5::F4 -0.0022 0.0080 0.0047 -0.0410 0.1461 0.0853 BPADA_6FPDA_unit_5::F5 0.0015 0.0041 -0.0113 0.0272 0.0749 -0.2072 BPADA_6FPDA_unit_5::F6 -0.0063 -0.0202 0.0004 -0.1153 -0.3700 0.0071 BPADA_6FPDA_unit_5::N3 0.0008 -0.0022 -0.0166 0.0141 -0.0404 -0.3038 BPADA_6FPDA_unit_6::C1 0.0042 0.0011 -0.0018 0.0771 0.0199 -0.0336 BPADA_6FPDA_unit_6::H1 -0.0023 -0.0015 0.0073 -0.0416 -0.0282 0.1334 BPADA_6FPDA_unit_6::C2 -0.0015 0.0097 0.0058 -0.0276 0.1784 0.1054 BPADA_6FPDA_unit_6::C3 0.0005 0.0030 0.0040 0.0091 0.0548 0.0740 BPADA_6FPDA_unit_6::C4 0.0024 -0.0001 -0.0061 0.0442 -0.0015 -0.1109 BPADA_6FPDA_unit_6::H2 -0.0040 0.0036 0.0004 -0.0737 0.0663 0.0078 BPADA_6FPDA_unit_6::C5 0.0091 -0.0032 0.0063 0.1672 -0.0584 0.1152 BPADA_6FPDA_unit_6::C6 -0.0001 0.0013 0.0018 -0.0010 0.0244 0.0330 BPADA_6FPDA_unit_6::H3 -0.0045 -0.0045 0.0050 -0.0828 -0.0816 0.0908 BPADA_6FPDA_unit_6::C7 0.0111 0.0003 -0.0129 0.2024 0.0064 -0.2365 BPADA_6FPDA_unit_6::C8 -0.0110 0.0031 -0.0064 -0.2012 0.0561 -0.1176 BPADA_6FPDA_unit_6::O1 -0.0157 0.0059 0.0142 -0.2877 0.1072 0.2604 BPADA_6FPDA_unit_6::O2 0.0109 -0.0007 0.0017 0.1992 -0.0125 0.0302 BPADA_6FPDA_unit_6::O3 -0.0013 0.0109 -0.0054 -0.0233 0.1997 -0.0988 BPADA_6FPDA_unit_6::C9 -0.0050 -0.0080 -0.0005 -0.0917 -0.1460 -0.0088 BPADA_6FPDA_unit_6::H4 0.0049 -0.0001 -0.0046 0.0892 -0.0027 -0.0851 BPADA_6FPDA_unit_6::C10 0.0007 -0.0071 0.0026 0.0137 -0.1300 0.0483 BPADA_6FPDA_unit_6::H5 0.0014 0.0011 -0.0005 0.0252 0.0203 -0.0093 BPADA_6FPDA_unit_6::C11 0.0024 -0.0021 -0.0032 0.0439 -0.0379 -0.0578 BPADA_6FPDA_unit_6::C12 -0.0039 -0.0053 -0.0027 -0.0714 -0.0978 -0.0495 BPADA_6FPDA_unit_6::H6 -0.0034 -0.0004 0.0024 -0.0623 -0.0076 0.0431 BPADA_6FPDA_unit_6::C13 -0.0018 0.0025 -0.0085 -0.0322 0.0463 -0.1557 BPADA_6FPDA_unit_6::H7 -0.0015 0.0034 -0.0000 -0.0280 0.0628 -0.0009 BPADA_6FPDA_unit_6::C14 0.0010 0.0008 -0.0090 0.0181 0.0150 -0.1644 BPADA_6FPDA_unit_6::C15 -0.0013 -0.0027 -0.0037 -0.0239 -0.0497 -0.0676 BPADA_6FPDA_unit_6::C16 0.0021 0.0003 -0.0002 0.0378 0.0061 -0.0045 BPADA_6FPDA_unit_6::H8 -0.0001 -0.0008 0.0003 -0.0017 -0.0152 0.0048 BPADA_6FPDA_unit_6::C17 0.0034 -0.0031 0.0010 0.0621 -0.0570 0.0180 BPADA_6FPDA_unit_6::H9 -0.0011 -0.0037 -0.0009 -0.0206 -0.0683 -0.0170 BPADA_6FPDA_unit_6::C18 0.0050 -0.0014 -0.0011 0.0909 -0.0249 -0.0203 BPADA_6FPDA_unit_6::C19 0.0047 -0.0014 -0.0016 0.0856 -0.0265 -0.0299 BPADA_6FPDA_unit_6::H10 0.0038 -0.0011 -0.0020 0.0693 -0.0197 -0.0359 BPADA_6FPDA_unit_6::C20 0.0035 -0.0021 0.0012 0.0632 -0.0375 0.0215 BPADA_6FPDA_unit_6::H11 0.0011 0.0002 -0.0000 0.0195 0.0044 -0.0008 BPADA_6FPDA_unit_6::C21 0.0044 -0.0026 0.0000 0.0813 -0.0482 0.0006 BPADA_6FPDA_unit_6::O4 -0.0002 -0.0092 -0.0068 -0.0035 -0.1685 -0.1239 BPADA_6FPDA_unit_6::C22 -0.0059 0.0073 0.0030 -0.1084 0.1341 0.0557 BPADA_6FPDA_unit_6::H12 -0.0013 -0.0095 -0.0007 -0.0246 -0.1732 -0.0136 BPADA_6FPDA_unit_6::C23 0.0028 0.0011 -0.0038 0.0514 0.0206 -0.0695 BPADA_6FPDA_unit_6::H13 0.0048 -0.0051 -0.0044 0.0876 -0.0935 -0.0801 BPADA_6FPDA_unit_6::C24 -0.0048 0.0004 0.0008 -0.0880 0.0073 0.0141 BPADA_6FPDA_unit_6::C25 -0.0063 -0.0001 -0.0002 -0.1159 -0.0012 -0.0032 BPADA_6FPDA_unit_6::H14 0.0034 -0.0021 -0.0117 0.0626 -0.0390 -0.2149 BPADA_6FPDA_unit_6::C26 -0.0046 -0.0061 -0.0023 -0.0840 -0.1124 -0.0417 BPADA_6FPDA_unit_6::C27 0.0007 -0.0092 -0.0094 0.0120 -0.1678 -0.1728 BPADA_6FPDA_unit_6::C28 -0.0011 -0.0012 -0.0012 -0.0197 -0.0217 -0.0213 BPADA_6FPDA_unit_6::C29 0.0023 -0.0057 -0.0051 0.0427 -0.1039 -0.0925 BPADA_6FPDA_unit_6::C30 -0.0123 0.0073 0.0072 -0.2255 0.1335 0.1315 BPADA_6FPDA_unit_6::C31 -0.0088 0.0017 0.0059 -0.1605 0.0307 0.1087 BPADA_6FPDA_unit_6::N2 0.0040 -0.0001 -0.0019 0.0729 -0.0018 -0.0340 BPADA_6FPDA_unit_6::H15 0.0056 0.0007 -0.0028 0.1021 0.0132 -0.0503 BPADA_6FPDA_unit_6::H16 -0.0006 -0.0001 -0.0033 -0.0101 -0.0027 -0.0595 BPADA_6FPDA_unit_6::H17 0.0019 -0.0013 -0.0054 0.0347 -0.0240 -0.0983 BPADA_6FPDA_unit_6::H18 0.0021 0.0000 -0.0035 0.0386 0.0006 -0.0637 BPADA_6FPDA_unit_6::H19 0.0030 -0.0014 -0.0037 0.0548 -0.0248 -0.0674 BPADA_6FPDA_unit_6::H20 0.0030 0.0009 -0.0031 0.0544 0.0165 -0.0569 BPADA_6FPDA_unit_6::O5 0.0016 -0.0034 -0.0131 0.0288 -0.0624 -0.2404 BPADA_6FPDA_unit_6::O6 0.0016 0.0023 -0.0011 0.0301 0.0421 -0.0193 BPADA_6FPDA_unit_6::C32 -0.0172 -0.0032 0.0031 -0.3154 -0.0588 0.0560 BPADA_6FPDA_unit_6::H21 -0.0003 0.0060 -0.0034 -0.0057 0.1105 -0.0623 BPADA_6FPDA_unit_6::C33 -0.0139 -0.0117 0.0081 -0.2536 -0.2147 0.1488 BPADA_6FPDA_unit_6::H22 -0.0008 0.0068 -0.0013 -0.0146 0.1240 -0.0233 BPADA_6FPDA_unit_6::C34 -0.0037 -0.0065 -0.0018 -0.0683 -0.1193 -0.0324 BPADA_6FPDA_unit_6::C35 -0.0048 -0.0159 -0.0075 -0.0885 -0.2920 -0.1378 BPADA_6FPDA_unit_6::H23 0.0054 0.0199 0.0017 0.0992 0.3638 0.0311 BPADA_6FPDA_unit_6::C36 0.0067 -0.0298 -0.0093 0.1233 -0.5463 -0.1696 BPADA_6FPDA_unit_6::H24 0.0039 -0.0070 -0.0028 0.0707 -0.1285 -0.0520 BPADA_6FPDA_unit_6::C37 0.0073 -0.0042 -0.0004 0.1337 -0.0772 -0.0066 BPADA_6FPDA_unit_6::C38 0.0184 -0.0039 -0.0056 0.3360 -0.0722 -0.1033 BPADA_6FPDA_unit_6::C39 0.0040 -0.0090 0.0083 0.0725 -0.1651 0.1524 BPADA_6FPDA_unit_6::H25 -0.0022 0.0006 -0.0074 -0.0400 0.0106 -0.1358 BPADA_6FPDA_unit_6::C40 0.0065 0.0076 0.0045 0.1187 0.1396 0.0826 BPADA_6FPDA_unit_6::H26 -0.0042 -0.0078 0.0021 -0.0772 -0.1437 0.0376 BPADA_6FPDA_unit_6::C41 0.0097 0.0082 0.0152 0.1778 0.1493 0.2779 BPADA_6FPDA_unit_6::C42 -0.0019 -0.0033 0.0038 -0.0350 -0.0597 0.0690 BPADA_6FPDA_unit_6::H27 0.0003 -0.0133 -0.0013 0.0052 -0.2433 -0.0236 BPADA_6FPDA_unit_6::C43 0.0092 0.0079 0.0104 0.1689 0.1444 0.1902 BPADA_6FPDA_unit_6::H28 -0.0078 -0.0168 -0.0005 -0.1436 -0.3082 -0.0091 BPADA_6FPDA_unit_6::C44 -0.0053 -0.0001 -0.0063 -0.0973 -0.0014 -0.1149 BPADA_6FPDA_unit_6::C45 -0.0014 -0.0174 -0.0100 -0.0251 -0.3177 -0.1837 BPADA_6FPDA_unit_6::C46 -0.0101 -0.0364 0.0234 -0.1845 -0.6656 0.4277 BPADA_6FPDA_unit_6::F1 0.0064 0.0223 -0.0087 0.1174 0.4089 -0.1584 BPADA_6FPDA_unit_6::F2 -0.0160 0.0056 -0.0062 -0.2936 0.1017 -0.1128 BPADA_6FPDA_unit_6::F3 -0.0097 0.0026 0.0029 -0.1775 0.0473 0.0523 BPADA_6FPDA_unit_6::F4 0.0032 -0.0079 0.0012 0.0595 -0.1447 0.0225 BPADA_6FPDA_unit_6::F5 0.0120 -0.0003 0.0039 0.2198 -0.0062 0.0714 BPADA_6FPDA_unit_6::F6 -0.0020 0.0198 -0.0165 -0.0364 0.3621 -0.3028 BPADA_6FPDA_unit_6::N3 0.0158 -0.0056 0.0002 0.2891 -0.1020 0.0029 H_head -0.0008 -0.0041 0.0018 -0.0145 -0.0746 0.0332 H_tail 0.0070 -0.0032 -0.0036 0.1290 -0.0589 -0.0661 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- BPADA_6FPDA_unit_1::C1 0.701 1.522 0.039 2.263 BPADA_6FPDA_unit_1::H1 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_1::C2 0.698 1.526 0.038 2.263 BPADA_6FPDA_unit_1::C3 0.696 1.491 0.033 2.220 BPADA_6FPDA_unit_1::C4 0.702 1.508 0.033 2.244 BPADA_6FPDA_unit_1::H2 0.161 0.002 0.000 0.163 BPADA_6FPDA_unit_1::C5 0.689 1.453 0.055 2.197 BPADA_6FPDA_unit_1::C6 0.696 1.492 0.031 2.219 BPADA_6FPDA_unit_1::H3 0.163 0.002 0.000 0.165 BPADA_6FPDA_unit_1::C7 0.694 1.427 0.086 2.207 BPADA_6FPDA_unit_1::C8 0.697 1.443 0.091 2.231 BPADA_6FPDA_unit_1::O1 1.278 2.851 0.022 4.151 BPADA_6FPDA_unit_1::O2 1.276 2.875 0.023 4.173 BPADA_6FPDA_unit_1::O3 1.254 2.901 0.022 4.177 BPADA_6FPDA_unit_1::C9 0.690 1.452 0.054 2.196 BPADA_6FPDA_unit_1::H4 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_1::C10 0.697 1.518 0.033 2.247 BPADA_6FPDA_unit_1::H5 0.168 0.003 0.000 0.171 BPADA_6FPDA_unit_1::C11 0.698 1.498 0.034 2.229 BPADA_6FPDA_unit_1::C12 0.702 1.526 0.034 2.262 BPADA_6FPDA_unit_1::H6 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_1::C13 0.698 1.505 0.034 2.237 BPADA_6FPDA_unit_1::H7 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_1::C14 0.694 1.483 0.037 2.214 BPADA_6FPDA_unit_1::C15 0.659 1.466 0.039 2.164 BPADA_6FPDA_unit_1::C16 0.694 1.487 0.038 2.219 BPADA_6FPDA_unit_1::H8 0.169 0.002 0.000 0.172 BPADA_6FPDA_unit_1::C17 0.705 1.526 0.035 2.266 BPADA_6FPDA_unit_1::H9 0.172 0.003 0.000 0.174 BPADA_6FPDA_unit_1::C18 0.704 1.523 0.034 2.262 BPADA_6FPDA_unit_1::C19 0.697 1.503 0.033 2.233 BPADA_6FPDA_unit_1::H10 0.169 0.002 0.000 0.171 BPADA_6FPDA_unit_1::C20 0.694 1.506 0.033 2.233 BPADA_6FPDA_unit_1::H11 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_1::C21 0.685 1.455 0.053 2.193 BPADA_6FPDA_unit_1::O4 1.242 2.919 0.020 4.181 BPADA_6FPDA_unit_1::C22 0.685 1.434 0.055 2.174 BPADA_6FPDA_unit_1::H12 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_1::C23 0.696 1.490 0.031 2.217 BPADA_6FPDA_unit_1::H13 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_1::C24 0.695 1.490 0.033 2.219 BPADA_6FPDA_unit_1::C25 0.696 1.511 0.032 2.239 BPADA_6FPDA_unit_1::H14 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_1::C26 0.701 1.527 0.040 2.268 BPADA_6FPDA_unit_1::C27 0.696 1.523 0.038 2.257 BPADA_6FPDA_unit_1::C28 0.678 1.503 0.026 2.208 BPADA_6FPDA_unit_1::C29 0.682 1.528 0.028 2.238 BPADA_6FPDA_unit_1::C30 0.700 1.449 0.092 2.241 BPADA_6FPDA_unit_1::C31 0.695 1.424 0.088 2.208 BPADA_6FPDA_unit_1::N2 0.962 2.217 0.029 3.208 BPADA_6FPDA_unit_1::H15 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_1::H16 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_1::H17 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_1::H18 0.169 0.002 0.000 0.171 BPADA_6FPDA_unit_1::H19 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_1::H20 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_1::O5 1.276 2.881 0.024 4.181 BPADA_6FPDA_unit_1::O6 1.279 2.892 0.024 4.195 BPADA_6FPDA_unit_1::C32 0.682 1.471 0.046 2.199 BPADA_6FPDA_unit_1::H21 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_1::C33 0.699 1.511 0.033 2.243 BPADA_6FPDA_unit_1::H22 0.166 0.002 0.000 0.169 BPADA_6FPDA_unit_1::C34 0.698 1.506 0.034 2.238 BPADA_6FPDA_unit_1::C35 0.692 1.490 0.031 2.213 BPADA_6FPDA_unit_1::H23 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_1::C36 0.692 1.478 0.032 2.203 BPADA_6FPDA_unit_1::H24 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_1::C37 0.682 1.462 0.034 2.179 BPADA_6FPDA_unit_1::C38 0.662 1.424 0.033 2.118 BPADA_6FPDA_unit_1::C39 0.688 1.489 0.037 2.213 BPADA_6FPDA_unit_1::H25 0.162 0.002 0.000 0.165 BPADA_6FPDA_unit_1::C40 0.698 1.508 0.034 2.240 BPADA_6FPDA_unit_1::H26 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_1::C41 0.697 1.508 0.033 2.238 BPADA_6FPDA_unit_1::C42 0.698 1.506 0.034 2.237 BPADA_6FPDA_unit_1::H27 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_1::C43 0.698 1.512 0.033 2.243 BPADA_6FPDA_unit_1::H28 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_1::C44 0.688 1.487 0.048 2.222 BPADA_6FPDA_unit_1::C45 0.656 1.273 0.105 2.035 BPADA_6FPDA_unit_1::C46 0.657 1.271 0.105 2.034 BPADA_6FPDA_unit_1::F1 1.483 3.730 0.011 5.223 BPADA_6FPDA_unit_1::F2 1.483 3.731 0.012 5.226 BPADA_6FPDA_unit_1::F3 1.483 3.734 0.011 5.228 BPADA_6FPDA_unit_1::F4 1.484 3.731 0.011 5.226 BPADA_6FPDA_unit_1::F5 1.483 3.730 0.011 5.223 BPADA_6FPDA_unit_1::F6 1.484 3.728 0.012 5.224 BPADA_6FPDA_unit_1::N3 0.970 2.258 0.027 3.255 BPADA_6FPDA_unit_2::C1 0.705 1.534 0.040 2.279 BPADA_6FPDA_unit_2::H1 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_2::C2 0.700 1.538 0.039 2.278 BPADA_6FPDA_unit_2::C3 0.698 1.504 0.035 2.237 BPADA_6FPDA_unit_2::C4 0.699 1.516 0.033 2.247 BPADA_6FPDA_unit_2::H2 0.165 0.003 0.000 0.168 BPADA_6FPDA_unit_2::C5 0.688 1.457 0.058 2.203 BPADA_6FPDA_unit_2::C6 0.705 1.521 0.033 2.259 BPADA_6FPDA_unit_2::H3 0.168 0.003 0.000 0.171 BPADA_6FPDA_unit_2::C7 0.697 1.441 0.090 2.229 BPADA_6FPDA_unit_2::C8 0.701 1.455 0.092 2.248 BPADA_6FPDA_unit_2::O1 1.276 2.883 0.023 4.181 BPADA_6FPDA_unit_2::O2 1.279 2.884 0.024 4.188 BPADA_6FPDA_unit_2::O3 1.247 2.928 0.023 4.199 BPADA_6FPDA_unit_2::C9 0.689 1.472 0.057 2.219 BPADA_6FPDA_unit_2::H4 0.169 0.002 0.000 0.171 BPADA_6FPDA_unit_2::C10 0.702 1.521 0.033 2.257 BPADA_6FPDA_unit_2::H5 0.166 0.003 0.000 0.169 BPADA_6FPDA_unit_2::C11 0.700 1.513 0.035 2.247 BPADA_6FPDA_unit_2::C12 0.700 1.528 0.034 2.263 BPADA_6FPDA_unit_2::H6 0.169 0.003 0.000 0.171 BPADA_6FPDA_unit_2::C13 0.700 1.513 0.034 2.248 BPADA_6FPDA_unit_2::H7 0.169 0.003 0.000 0.172 BPADA_6FPDA_unit_2::C14 0.694 1.485 0.038 2.216 BPADA_6FPDA_unit_2::C15 0.658 1.453 0.038 2.149 BPADA_6FPDA_unit_2::C16 0.691 1.471 0.036 2.198 BPADA_6FPDA_unit_2::H8 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_2::C17 0.701 1.495 0.034 2.230 BPADA_6FPDA_unit_2::H9 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_2::C18 0.703 1.524 0.034 2.261 BPADA_6FPDA_unit_2::C19 0.695 1.491 0.033 2.219 BPADA_6FPDA_unit_2::H10 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_2::C20 0.699 1.509 0.033 2.240 BPADA_6FPDA_unit_2::H11 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_2::C21 0.688 1.455 0.053 2.196 BPADA_6FPDA_unit_2::O4 1.247 2.913 0.021 4.181 BPADA_6FPDA_unit_2::C22 0.690 1.445 0.056 2.191 BPADA_6FPDA_unit_2::H12 0.163 0.002 0.000 0.165 BPADA_6FPDA_unit_2::C23 0.696 1.503 0.031 2.231 BPADA_6FPDA_unit_2::H13 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_2::C24 0.695 1.482 0.033 2.211 BPADA_6FPDA_unit_2::C25 0.696 1.502 0.032 2.230 BPADA_6FPDA_unit_2::H14 0.163 0.002 0.000 0.165 BPADA_6FPDA_unit_2::C26 0.699 1.515 0.038 2.252 BPADA_6FPDA_unit_2::C27 0.696 1.524 0.038 2.257 BPADA_6FPDA_unit_2::C28 0.685 1.511 0.027 2.223 BPADA_6FPDA_unit_2::C29 0.682 1.543 0.029 2.254 BPADA_6FPDA_unit_2::C30 0.696 1.438 0.089 2.223 BPADA_6FPDA_unit_2::C31 0.696 1.428 0.088 2.212 BPADA_6FPDA_unit_2::N2 0.962 2.223 0.030 3.216 BPADA_6FPDA_unit_2::H15 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_2::H16 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_2::H17 0.171 0.002 0.000 0.174 BPADA_6FPDA_unit_2::H18 0.169 0.002 0.000 0.172 BPADA_6FPDA_unit_2::H19 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_2::H20 0.172 0.003 0.000 0.175 BPADA_6FPDA_unit_2::O5 1.278 2.875 0.024 4.177 BPADA_6FPDA_unit_2::O6 1.277 2.876 0.023 4.175 BPADA_6FPDA_unit_2::C32 0.684 1.477 0.047 2.207 BPADA_6FPDA_unit_2::H21 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_2::C33 0.693 1.497 0.031 2.221 BPADA_6FPDA_unit_2::H22 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_2::C34 0.698 1.497 0.034 2.229 BPADA_6FPDA_unit_2::C35 0.700 1.514 0.033 2.247 BPADA_6FPDA_unit_2::H23 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_2::C36 0.706 1.523 0.035 2.264 BPADA_6FPDA_unit_2::H24 0.169 0.003 0.000 0.172 BPADA_6FPDA_unit_2::C37 0.687 1.491 0.037 2.215 BPADA_6FPDA_unit_2::C38 0.669 1.481 0.037 2.187 BPADA_6FPDA_unit_2::C39 0.689 1.493 0.037 2.219 BPADA_6FPDA_unit_2::H25 0.162 0.002 0.000 0.165 BPADA_6FPDA_unit_2::C40 0.697 1.496 0.033 2.226 BPADA_6FPDA_unit_2::H26 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_2::C41 0.697 1.504 0.032 2.234 BPADA_6FPDA_unit_2::C42 0.701 1.514 0.035 2.249 BPADA_6FPDA_unit_2::H27 0.166 0.002 0.000 0.169 BPADA_6FPDA_unit_2::C43 0.700 1.520 0.033 2.254 BPADA_6FPDA_unit_2::H28 0.163 0.003 0.000 0.166 BPADA_6FPDA_unit_2::C44 0.689 1.492 0.049 2.230 BPADA_6FPDA_unit_2::C45 0.660 1.312 0.114 2.086 BPADA_6FPDA_unit_2::C46 0.659 1.296 0.109 2.063 BPADA_6FPDA_unit_2::F1 1.485 3.732 0.012 5.229 BPADA_6FPDA_unit_2::F2 1.483 3.730 0.011 5.224 BPADA_6FPDA_unit_2::F3 1.485 3.737 0.012 5.234 BPADA_6FPDA_unit_2::F4 1.484 3.737 0.012 5.233 BPADA_6FPDA_unit_2::F5 1.485 3.734 0.012 5.232 BPADA_6FPDA_unit_2::F6 1.485 3.742 0.012 5.239 BPADA_6FPDA_unit_2::N3 0.965 2.237 0.032 3.234 BPADA_6FPDA_unit_3::C1 0.709 1.549 0.042 2.301 BPADA_6FPDA_unit_3::H1 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_3::C2 0.697 1.534 0.039 2.270 BPADA_6FPDA_unit_3::C3 0.697 1.487 0.034 2.218 BPADA_6FPDA_unit_3::C4 0.699 1.530 0.034 2.263 BPADA_6FPDA_unit_3::H2 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_3::C5 0.692 1.445 0.056 2.193 BPADA_6FPDA_unit_3::C6 0.695 1.504 0.031 2.231 BPADA_6FPDA_unit_3::H3 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_3::C7 0.697 1.427 0.088 2.211 BPADA_6FPDA_unit_3::C8 0.701 1.460 0.093 2.254 BPADA_6FPDA_unit_3::O1 1.277 2.872 0.023 4.172 BPADA_6FPDA_unit_3::O2 1.278 2.882 0.024 4.184 BPADA_6FPDA_unit_3::O3 1.247 2.930 0.022 4.199 BPADA_6FPDA_unit_3::C9 0.690 1.470 0.055 2.215 BPADA_6FPDA_unit_3::H4 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_3::C10 0.703 1.527 0.034 2.264 BPADA_6FPDA_unit_3::H5 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_3::C11 0.703 1.511 0.035 2.249 BPADA_6FPDA_unit_3::C12 0.698 1.515 0.033 2.245 BPADA_6FPDA_unit_3::H6 0.166 0.002 0.000 0.169 BPADA_6FPDA_unit_3::C13 0.697 1.500 0.034 2.231 BPADA_6FPDA_unit_3::H7 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_3::C14 0.698 1.496 0.038 2.233 BPADA_6FPDA_unit_3::C15 0.657 1.453 0.037 2.147 BPADA_6FPDA_unit_3::C16 0.686 1.448 0.034 2.168 BPADA_6FPDA_unit_3::H8 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_3::C17 0.698 1.487 0.033 2.218 BPADA_6FPDA_unit_3::H9 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_3::C18 0.697 1.500 0.032 2.229 BPADA_6FPDA_unit_3::C19 0.693 1.479 0.032 2.205 BPADA_6FPDA_unit_3::H10 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_3::C20 0.691 1.491 0.031 2.213 BPADA_6FPDA_unit_3::H11 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_3::C21 0.682 1.431 0.051 2.164 BPADA_6FPDA_unit_3::O4 1.240 2.911 0.019 4.170 BPADA_6FPDA_unit_3::C22 0.682 1.433 0.054 2.169 BPADA_6FPDA_unit_3::H12 0.160 0.003 0.000 0.163 BPADA_6FPDA_unit_3::C23 0.703 1.520 0.034 2.257 BPADA_6FPDA_unit_3::H13 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_3::C24 0.705 1.510 0.035 2.250 BPADA_6FPDA_unit_3::C25 0.690 1.481 0.030 2.201 BPADA_6FPDA_unit_3::H14 0.163 0.003 0.000 0.165 BPADA_6FPDA_unit_3::C26 0.692 1.494 0.037 2.224 BPADA_6FPDA_unit_3::C27 0.699 1.529 0.041 2.269 BPADA_6FPDA_unit_3::C28 0.684 1.524 0.028 2.236 BPADA_6FPDA_unit_3::C29 0.680 1.495 0.026 2.201 BPADA_6FPDA_unit_3::C30 0.698 1.417 0.088 2.203 BPADA_6FPDA_unit_3::C31 0.697 1.394 0.047 2.137 BPADA_6FPDA_unit_3::N2 0.956 2.205 0.029 3.191 BPADA_6FPDA_unit_3::H15 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_3::H16 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_3::H17 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_3::H18 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_3::H19 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_3::H20 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_3::O5 1.264 2.919 0.020 4.203 BPADA_6FPDA_unit_3::O6 1.280 2.878 0.024 4.183 BPADA_6FPDA_unit_3::C32 0.681 1.472 0.046 2.198 BPADA_6FPDA_unit_3::H21 0.166 0.002 0.000 0.169 BPADA_6FPDA_unit_3::C33 0.704 1.522 0.034 2.260 BPADA_6FPDA_unit_3::H22 0.168 0.003 0.000 0.171 BPADA_6FPDA_unit_3::C34 0.701 1.500 0.034 2.235 BPADA_6FPDA_unit_3::C35 0.697 1.494 0.032 2.224 BPADA_6FPDA_unit_3::H23 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_3::C36 0.694 1.477 0.031 2.202 BPADA_6FPDA_unit_3::H24 0.166 0.002 0.000 0.169 BPADA_6FPDA_unit_3::C37 0.682 1.443 0.033 2.159 BPADA_6FPDA_unit_3::C38 0.658 1.376 0.028 2.062 BPADA_6FPDA_unit_3::C39 0.678 1.451 0.033 2.162 BPADA_6FPDA_unit_3::H25 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_3::C40 0.693 1.466 0.031 2.190 BPADA_6FPDA_unit_3::H26 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_3::C41 0.689 1.480 0.031 2.201 BPADA_6FPDA_unit_3::C42 0.704 1.513 0.035 2.252 BPADA_6FPDA_unit_3::H27 0.169 0.003 0.000 0.172 BPADA_6FPDA_unit_3::C43 0.703 1.520 0.034 2.256 BPADA_6FPDA_unit_3::H28 0.166 0.003 0.000 0.168 BPADA_6FPDA_unit_3::C44 0.682 1.463 0.045 2.190 BPADA_6FPDA_unit_3::C45 0.656 1.283 0.109 2.047 BPADA_6FPDA_unit_3::C46 0.654 1.268 0.105 2.027 BPADA_6FPDA_unit_3::F1 1.482 3.732 0.011 5.226 BPADA_6FPDA_unit_3::F2 1.484 3.731 0.012 5.227 BPADA_6FPDA_unit_3::F3 1.484 3.727 0.011 5.222 BPADA_6FPDA_unit_3::F4 1.483 3.728 0.012 5.222 BPADA_6FPDA_unit_3::F5 1.484 3.734 0.012 5.230 BPADA_6FPDA_unit_3::F6 1.483 3.727 0.011 5.222 BPADA_6FPDA_unit_3::N3 0.965 2.244 0.032 3.241 BPADA_6FPDA_unit_4::C1 0.693 1.494 0.037 2.223 BPADA_6FPDA_unit_4::H1 0.168 0.003 0.000 0.171 BPADA_6FPDA_unit_4::C2 0.703 1.554 0.041 2.298 BPADA_6FPDA_unit_4::C3 0.705 1.520 0.036 2.262 BPADA_6FPDA_unit_4::C4 0.690 1.483 0.030 2.203 BPADA_6FPDA_unit_4::H2 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_4::C5 0.684 1.437 0.055 2.176 BPADA_6FPDA_unit_4::C6 0.702 1.528 0.034 2.263 BPADA_6FPDA_unit_4::H3 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C7 0.699 1.452 0.090 2.241 BPADA_6FPDA_unit_4::C8 0.694 1.407 0.087 2.187 BPADA_6FPDA_unit_4::O1 1.278 2.879 0.023 4.179 BPADA_6FPDA_unit_4::O2 1.279 2.877 0.024 4.180 BPADA_6FPDA_unit_4::O3 1.246 2.909 0.020 4.175 BPADA_6FPDA_unit_4::C9 0.683 1.436 0.050 2.169 BPADA_6FPDA_unit_4::H4 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C10 0.695 1.506 0.033 2.233 BPADA_6FPDA_unit_4::H5 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C11 0.696 1.496 0.033 2.225 BPADA_6FPDA_unit_4::C12 0.699 1.502 0.032 2.234 BPADA_6FPDA_unit_4::H6 0.161 0.002 0.000 0.164 BPADA_6FPDA_unit_4::C13 0.697 1.493 0.033 2.222 BPADA_6FPDA_unit_4::H7 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_4::C14 0.692 1.478 0.037 2.206 BPADA_6FPDA_unit_4::C15 0.659 1.464 0.038 2.162 BPADA_6FPDA_unit_4::C16 0.695 1.491 0.038 2.224 BPADA_6FPDA_unit_4::H8 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_4::C17 0.696 1.496 0.033 2.225 BPADA_6FPDA_unit_4::H9 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C18 0.698 1.518 0.033 2.249 BPADA_6FPDA_unit_4::C19 0.701 1.517 0.035 2.253 BPADA_6FPDA_unit_4::H10 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C20 0.700 1.531 0.034 2.266 BPADA_6FPDA_unit_4::H11 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_4::C21 0.692 1.468 0.055 2.214 BPADA_6FPDA_unit_4::O4 1.250 2.915 0.022 4.188 BPADA_6FPDA_unit_4::C22 0.691 1.459 0.057 2.206 BPADA_6FPDA_unit_4::H12 0.163 0.002 0.000 0.165 BPADA_6FPDA_unit_4::C23 0.699 1.510 0.033 2.242 BPADA_6FPDA_unit_4::H13 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_4::C24 0.698 1.506 0.034 2.238 BPADA_6FPDA_unit_4::C25 0.698 1.508 0.033 2.239 BPADA_6FPDA_unit_4::H14 0.162 0.002 0.000 0.164 BPADA_6FPDA_unit_4::C26 0.702 1.519 0.039 2.260 BPADA_6FPDA_unit_4::C27 0.704 1.548 0.040 2.292 BPADA_6FPDA_unit_4::C28 0.680 1.514 0.027 2.220 BPADA_6FPDA_unit_4::C29 0.683 1.521 0.028 2.231 BPADA_6FPDA_unit_4::C30 0.698 1.438 0.090 2.226 BPADA_6FPDA_unit_4::C31 0.702 1.467 0.095 2.264 BPADA_6FPDA_unit_4::N2 0.966 2.229 0.031 3.226 BPADA_6FPDA_unit_4::H15 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_4::H16 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::H17 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::H18 0.169 0.002 0.000 0.172 BPADA_6FPDA_unit_4::H19 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_4::H20 0.170 0.002 0.000 0.172 BPADA_6FPDA_unit_4::O5 1.278 2.901 0.024 4.202 BPADA_6FPDA_unit_4::O6 1.280 2.874 0.025 4.179 BPADA_6FPDA_unit_4::C32 0.687 1.489 0.048 2.224 BPADA_6FPDA_unit_4::H21 0.168 0.003 0.000 0.171 BPADA_6FPDA_unit_4::C33 0.696 1.505 0.033 2.234 BPADA_6FPDA_unit_4::H22 0.163 0.002 0.000 0.165 BPADA_6FPDA_unit_4::C34 0.699 1.508 0.033 2.241 BPADA_6FPDA_unit_4::C35 0.703 1.537 0.035 2.274 BPADA_6FPDA_unit_4::H23 0.167 0.003 0.000 0.170 BPADA_6FPDA_unit_4::C36 0.705 1.530 0.036 2.271 BPADA_6FPDA_unit_4::H24 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_4::C37 0.692 1.508 0.038 2.238 BPADA_6FPDA_unit_4::C38 0.668 1.473 0.037 2.178 BPADA_6FPDA_unit_4::C39 0.690 1.505 0.038 2.233 BPADA_6FPDA_unit_4::H25 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_4::C40 0.697 1.498 0.034 2.229 BPADA_6FPDA_unit_4::H26 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_4::C41 0.695 1.507 0.033 2.234 BPADA_6FPDA_unit_4::C42 0.704 1.523 0.036 2.262 BPADA_6FPDA_unit_4::H27 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_4::C43 0.703 1.531 0.034 2.268 BPADA_6FPDA_unit_4::H28 0.164 0.003 0.000 0.167 BPADA_6FPDA_unit_4::C44 0.690 1.498 0.050 2.237 BPADA_6FPDA_unit_4::C45 0.656 1.280 0.108 2.043 BPADA_6FPDA_unit_4::C46 0.661 1.307 0.113 2.080 BPADA_6FPDA_unit_4::F1 1.484 3.733 0.011 5.228 BPADA_6FPDA_unit_4::F2 1.485 3.743 0.013 5.241 BPADA_6FPDA_unit_4::F3 1.486 3.740 0.013 5.239 BPADA_6FPDA_unit_4::F4 1.485 3.732 0.013 5.229 BPADA_6FPDA_unit_4::F5 1.483 3.728 0.011 5.223 BPADA_6FPDA_unit_4::F6 1.483 3.735 0.011 5.229 BPADA_6FPDA_unit_4::N3 0.961 2.204 0.029 3.194 BPADA_6FPDA_unit_5::C1 0.703 1.531 0.040 2.274 BPADA_6FPDA_unit_5::H1 0.162 0.002 0.000 0.164 BPADA_6FPDA_unit_5::C2 0.702 1.546 0.040 2.288 BPADA_6FPDA_unit_5::C3 0.701 1.499 0.034 2.234 BPADA_6FPDA_unit_5::C4 0.700 1.520 0.034 2.253 BPADA_6FPDA_unit_5::H2 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_5::C5 0.694 1.450 0.056 2.201 BPADA_6FPDA_unit_5::C6 0.698 1.506 0.032 2.237 BPADA_6FPDA_unit_5::H3 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_5::C7 0.700 1.443 0.089 2.232 BPADA_6FPDA_unit_5::C8 0.698 1.448 0.091 2.237 BPADA_6FPDA_unit_5::O1 1.281 2.871 0.024 4.176 BPADA_6FPDA_unit_5::O2 1.275 2.879 0.023 4.177 BPADA_6FPDA_unit_5::O3 1.251 2.931 0.023 4.206 BPADA_6FPDA_unit_5::C9 0.695 1.474 0.058 2.226 BPADA_6FPDA_unit_5::H4 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_5::C10 0.703 1.523 0.035 2.261 BPADA_6FPDA_unit_5::H5 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_5::C11 0.700 1.506 0.034 2.240 BPADA_6FPDA_unit_5::C12 0.697 1.512 0.033 2.243 BPADA_6FPDA_unit_5::H6 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_5::C13 0.697 1.498 0.033 2.228 BPADA_6FPDA_unit_5::H7 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_5::C14 0.693 1.478 0.037 2.207 BPADA_6FPDA_unit_5::C15 0.658 1.460 0.038 2.157 BPADA_6FPDA_unit_5::C16 0.694 1.471 0.037 2.201 BPADA_6FPDA_unit_5::H8 0.169 0.002 0.000 0.171 BPADA_6FPDA_unit_5::C17 0.697 1.495 0.033 2.226 BPADA_6FPDA_unit_5::H9 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_5::C18 0.696 1.503 0.032 2.231 BPADA_6FPDA_unit_5::C19 0.698 1.498 0.033 2.229 BPADA_6FPDA_unit_5::H10 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_5::C20 0.698 1.506 0.033 2.237 BPADA_6FPDA_unit_5::H11 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_5::C21 0.684 1.439 0.051 2.174 BPADA_6FPDA_unit_5::O4 1.246 2.901 0.020 4.167 BPADA_6FPDA_unit_5::C22 0.686 1.435 0.054 2.174 BPADA_6FPDA_unit_5::H12 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_5::C23 0.703 1.524 0.034 2.261 BPADA_6FPDA_unit_5::H13 0.170 0.003 0.000 0.172 BPADA_6FPDA_unit_5::C24 0.704 1.516 0.036 2.256 BPADA_6FPDA_unit_5::C25 0.689 1.480 0.030 2.199 BPADA_6FPDA_unit_5::H14 0.162 0.002 0.000 0.165 BPADA_6FPDA_unit_5::C26 0.690 1.490 0.036 2.216 BPADA_6FPDA_unit_5::C27 0.706 1.552 0.041 2.299 BPADA_6FPDA_unit_5::C28 0.682 1.516 0.027 2.225 BPADA_6FPDA_unit_5::C29 0.679 1.522 0.027 2.228 BPADA_6FPDA_unit_5::C30 0.691 1.401 0.085 2.177 BPADA_6FPDA_unit_5::C31 0.701 1.466 0.092 2.260 BPADA_6FPDA_unit_5::N2 0.963 2.219 0.030 3.212 BPADA_6FPDA_unit_5::H15 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_5::H16 0.171 0.002 0.000 0.173 BPADA_6FPDA_unit_5::H17 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_5::H18 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_5::H19 0.169 0.002 0.000 0.171 BPADA_6FPDA_unit_5::H20 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_5::O5 1.279 2.879 0.023 4.181 BPADA_6FPDA_unit_5::O6 1.277 2.871 0.023 4.171 BPADA_6FPDA_unit_5::C32 0.684 1.474 0.047 2.205 BPADA_6FPDA_unit_5::H21 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_5::C33 0.695 1.502 0.030 2.228 BPADA_6FPDA_unit_5::H22 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_5::C34 0.676 1.411 0.048 2.135 BPADA_6FPDA_unit_5::C35 0.694 1.494 0.032 2.221 BPADA_6FPDA_unit_5::H23 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_5::C36 0.697 1.492 0.033 2.222 BPADA_6FPDA_unit_5::H24 0.167 0.003 0.000 0.170 BPADA_6FPDA_unit_5::C37 0.687 1.481 0.036 2.203 BPADA_6FPDA_unit_5::C38 0.691 1.472 0.035 2.198 BPADA_6FPDA_unit_5::C39 0.686 1.493 0.037 2.216 BPADA_6FPDA_unit_5::H25 0.163 0.002 0.000 0.165 BPADA_6FPDA_unit_5::C40 0.699 1.486 0.033 2.217 BPADA_6FPDA_unit_5::H26 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_5::C41 0.695 1.510 0.033 2.237 BPADA_6FPDA_unit_5::C42 0.704 1.509 0.034 2.247 BPADA_6FPDA_unit_5::H27 0.166 0.003 0.000 0.169 BPADA_6FPDA_unit_5::C43 0.701 1.521 0.033 2.255 BPADA_6FPDA_unit_5::H28 0.167 0.003 0.000 0.170 BPADA_6FPDA_unit_5::C44 0.689 1.487 0.049 2.225 BPADA_6FPDA_unit_5::C45 0.825 1.027 0.068 1.920 BPADA_6FPDA_unit_5::C46 0.662 1.301 0.109 2.072 BPADA_6FPDA_unit_5::F1 1.485 3.726 0.011 5.223 BPADA_6FPDA_unit_5::F2 1.485 3.737 0.011 5.233 BPADA_6FPDA_unit_5::F3 1.485 3.742 0.012 5.239 BPADA_6FPDA_unit_5::F4 1.489 3.709 0.012 5.209 BPADA_6FPDA_unit_5::F5 1.489 3.713 0.012 5.214 BPADA_6FPDA_unit_5::F6 1.485 3.700 0.007 5.192 BPADA_6FPDA_unit_5::N3 0.966 2.242 0.032 3.240 BPADA_6FPDA_unit_6::C1 0.697 1.508 0.038 2.243 BPADA_6FPDA_unit_6::H1 0.166 0.003 0.000 0.169 BPADA_6FPDA_unit_6::C2 0.704 1.551 0.041 2.295 BPADA_6FPDA_unit_6::C3 0.706 1.513 0.035 2.253 BPADA_6FPDA_unit_6::C4 0.698 1.505 0.032 2.235 BPADA_6FPDA_unit_6::H2 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_6::C5 0.691 1.454 0.057 2.202 BPADA_6FPDA_unit_6::C6 0.708 1.506 0.033 2.247 BPADA_6FPDA_unit_6::H3 0.162 0.002 0.000 0.165 BPADA_6FPDA_unit_6::C7 0.704 1.458 0.093 2.254 BPADA_6FPDA_unit_6::C8 0.695 1.431 0.090 2.215 BPADA_6FPDA_unit_6::O1 1.281 2.878 0.024 4.183 BPADA_6FPDA_unit_6::O2 1.278 2.875 0.024 4.176 BPADA_6FPDA_unit_6::O3 1.250 2.925 0.022 4.197 BPADA_6FPDA_unit_6::C9 0.690 1.454 0.054 2.198 BPADA_6FPDA_unit_6::H4 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_6::C10 0.697 1.526 0.033 2.257 BPADA_6FPDA_unit_6::H5 0.166 0.002 0.000 0.169 BPADA_6FPDA_unit_6::C11 0.701 1.509 0.035 2.245 BPADA_6FPDA_unit_6::C12 0.693 1.509 0.032 2.235 BPADA_6FPDA_unit_6::H6 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_6::C13 0.694 1.493 0.033 2.220 BPADA_6FPDA_unit_6::H7 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_6::C14 0.693 1.496 0.037 2.227 BPADA_6FPDA_unit_6::C15 0.661 1.473 0.039 2.173 BPADA_6FPDA_unit_6::C16 0.693 1.470 0.036 2.199 BPADA_6FPDA_unit_6::H8 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_6::C17 0.696 1.494 0.033 2.222 BPADA_6FPDA_unit_6::H9 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_6::C18 0.698 1.508 0.033 2.240 BPADA_6FPDA_unit_6::C19 0.695 1.488 0.032 2.215 BPADA_6FPDA_unit_6::H10 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_6::C20 0.697 1.503 0.033 2.232 BPADA_6FPDA_unit_6::H11 0.164 0.002 0.000 0.166 BPADA_6FPDA_unit_6::C21 0.690 1.453 0.054 2.197 BPADA_6FPDA_unit_6::O4 1.248 2.918 0.022 4.188 BPADA_6FPDA_unit_6::C22 0.692 1.444 0.057 2.194 BPADA_6FPDA_unit_6::H12 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_6::C23 0.700 1.497 0.032 2.228 BPADA_6FPDA_unit_6::H13 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_6::C24 0.700 1.496 0.034 2.230 BPADA_6FPDA_unit_6::C25 0.699 1.505 0.033 2.237 BPADA_6FPDA_unit_6::H14 0.161 0.002 0.000 0.164 BPADA_6FPDA_unit_6::C26 0.704 1.531 0.040 2.274 BPADA_6FPDA_unit_6::C27 0.699 1.532 0.039 2.270 BPADA_6FPDA_unit_6::C28 0.677 1.502 0.026 2.205 BPADA_6FPDA_unit_6::C29 0.684 1.517 0.028 2.230 BPADA_6FPDA_unit_6::C30 0.702 1.443 0.091 2.236 BPADA_6FPDA_unit_6::C31 0.700 1.442 0.090 2.232 BPADA_6FPDA_unit_6::N2 0.970 2.237 0.032 3.238 BPADA_6FPDA_unit_6::H15 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_6::H16 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_6::H17 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_6::H18 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_6::H19 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_6::H20 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_6::O5 1.276 2.880 0.023 4.179 BPADA_6FPDA_unit_6::O6 1.281 2.874 0.025 4.179 BPADA_6FPDA_unit_6::C32 0.694 1.482 0.051 2.227 BPADA_6FPDA_unit_6::H21 0.168 0.003 0.000 0.170 BPADA_6FPDA_unit_6::C33 0.699 1.513 0.033 2.245 BPADA_6FPDA_unit_6::H22 0.166 0.002 0.000 0.169 BPADA_6FPDA_unit_6::C34 0.702 1.496 0.034 2.231 BPADA_6FPDA_unit_6::C35 0.700 1.517 0.033 2.250 BPADA_6FPDA_unit_6::H23 0.161 0.002 0.000 0.163 BPADA_6FPDA_unit_6::C36 0.714 1.487 0.035 2.235 BPADA_6FPDA_unit_6::H24 0.168 0.003 0.000 0.171 BPADA_6FPDA_unit_6::C37 0.689 1.494 0.038 2.221 BPADA_6FPDA_unit_6::C38 0.671 1.364 0.050 2.085 BPADA_6FPDA_unit_6::C39 0.689 1.475 0.035 2.199 BPADA_6FPDA_unit_6::H25 0.168 0.002 0.000 0.170 BPADA_6FPDA_unit_6::C40 0.705 1.503 0.034 2.241 BPADA_6FPDA_unit_6::H26 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_6::C41 0.702 1.506 0.034 2.242 BPADA_6FPDA_unit_6::C42 0.700 1.493 0.033 2.226 BPADA_6FPDA_unit_6::H27 0.169 0.003 0.000 0.171 BPADA_6FPDA_unit_6::C43 0.696 1.501 0.033 2.230 BPADA_6FPDA_unit_6::H28 0.165 0.002 0.000 0.168 BPADA_6FPDA_unit_6::C44 0.697 1.496 0.034 2.227 BPADA_6FPDA_unit_6::C45 0.664 1.317 0.105 2.086 BPADA_6FPDA_unit_6::C46 0.658 1.290 0.109 2.058 BPADA_6FPDA_unit_6::F1 1.483 3.749 0.012 5.244 BPADA_6FPDA_unit_6::F2 1.484 3.729 0.012 5.224 BPADA_6FPDA_unit_6::F3 1.484 3.736 0.012 5.232 BPADA_6FPDA_unit_6::F4 1.481 3.719 0.010 5.210 BPADA_6FPDA_unit_6::F5 1.484 3.722 0.008 5.213 BPADA_6FPDA_unit_6::F6 1.481 3.704 0.007 5.192 BPADA_6FPDA_unit_6::N3 0.965 2.243 0.032 3.240 H_head 0.157 0.004 0.000 0.161 H_tail 0.165 0.002 0.000 0.167 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.737 eV. The valence band (#901) maximum is located near (0.00 0.00 0.00), at -0.119 eV with respect to the Fermi level. The conduction band (#902) minimum is located near (0.00 0.00 0.00), at 0.618 eV with respect to the Fermi level. The center of the gap is located at 0.249222 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 25 July 2025 at 20:22:06 CST after 17881 s (4:58:01) Entire job completed on Fri 25 July 2025 at 20:22:06 CST after 17881 s (4:58:01) and running 1 tasks.