[Fri Jul 25 20:31:34 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. Single point calculation 2. Density of states and optical spectra 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 'accurate' 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 Extra input is LRPA = .TRUE. (Pseudo, difference, spin) charge density is TRUE ========================================== 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 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- BPADA_6FPDA_unit_1::C1 0.9583 0.1681 0.3569 BPADA_6FPDA_unit_1::H1 0.8847 0.3331 0.4017 BPADA_6FPDA_unit_1::C2 0.9406 0.2294 0.3981 BPADA_6FPDA_unit_1::C3 0.9012 0.2870 0.3679 BPADA_6FPDA_unit_1::C4 0.9413 0.1630 0.2834 BPADA_6FPDA_unit_1::H2 0.9598 0.1168 0.2505 BPADA_6FPDA_unit_1::C5 0.9162 0.2272 0.2513 BPADA_6FPDA_unit_1::C6 0.8901 0.2864 0.2926 BPADA_6FPDA_unit_1::H3 0.8681 0.3347 0.2652 BPADA_6FPDA_unit_1::C7 0.9807 0.2244 0.4678 BPADA_6FPDA_unit_1::C8 0.0145 0.1254 0.3964 BPADA_6FPDA_unit_1::O1 0.9820 0.2687 0.5194 BPADA_6FPDA_unit_1::O2 0.0511 0.0742 0.3727 BPADA_6FPDA_unit_1::O3 0.9328 0.2377 0.1781 BPADA_6FPDA_unit_1::C9 0.0086 0.2373 0.1657 BPADA_6FPDA_unit_1::H4 0.1759 0.1996 0.2340 BPADA_6FPDA_unit_1::C10 0.0627 0.2152 0.2145 BPADA_6FPDA_unit_1::H5 0.0508 0.1976 0.2693 BPADA_6FPDA_unit_1::C11 0.1358 0.2193 0.1947 BPADA_6FPDA_unit_1::C12 0.0294 0.2711 0.1011 BPADA_6FPDA_unit_1::H6 0.9866 0.2967 0.0694 BPADA_6FPDA_unit_1::C13 0.1023 0.2771 0.0829 BPADA_6FPDA_unit_1::H7 0.1163 0.3066 0.0337 BPADA_6FPDA_unit_1::C14 0.1576 0.2479 0.1275 BPADA_6FPDA_unit_1::C15 0.2368 0.2492 0.1036 BPADA_6FPDA_unit_1::C16 0.2580 0.1766 0.0666 BPADA_6FPDA_unit_1::H8 0.3616 0.0288 0.1098 BPADA_6FPDA_unit_1::C17 0.2981 0.1272 0.1068 BPADA_6FPDA_unit_1::H9 0.3086 0.1416 0.1627 BPADA_6FPDA_unit_1::C18 0.3236 0.0617 0.0792 BPADA_6FPDA_unit_1::C19 0.2431 0.1550 0.9948 BPADA_6FPDA_unit_1::H10 0.2141 0.1911 0.9579 BPADA_6FPDA_unit_1::C20 0.2609 0.0857 0.9682 BPADA_6FPDA_unit_1::H11 0.2459 0.0705 0.9130 BPADA_6FPDA_unit_1::C21 0.2990 0.0367 0.0125 BPADA_6FPDA_unit_1::O4 0.3201 0.9651 -0.0060 BPADA_6FPDA_unit_1::C22 0.2716 0.9092 0.9806 BPADA_6FPDA_unit_1::H12 0.2681 0.7236 0.0134 BPADA_6FPDA_unit_1::C23 0.2951 0.8380 0.0001 BPADA_6FPDA_unit_1::H13 0.3490 0.8323 0.0247 BPADA_6FPDA_unit_1::C24 0.2510 0.7764 -0.0077 BPADA_6FPDA_unit_1::C25 0.2036 0.9176 0.9469 BPADA_6FPDA_unit_1::H14 0.1813 0.9694 0.9295 BPADA_6FPDA_unit_1::C26 0.1643 0.8544 0.9336 BPADA_6FPDA_unit_1::C27 0.1849 0.7849 0.9559 BPADA_6FPDA_unit_1::C28 0.2866 0.2656 0.1693 BPADA_6FPDA_unit_1::C29 0.2499 0.3114 0.0510 BPADA_6FPDA_unit_1::C30 0.1034 0.8468 0.8820 BPADA_6FPDA_unit_1::C31 0.1352 0.7304 0.9218 BPADA_6FPDA_unit_1::N2 0.0830 0.7719 0.8798 BPADA_6FPDA_unit_1::H15 0.2773 0.3221 0.1874 BPADA_6FPDA_unit_1::H16 0.3438 0.2599 0.1518 BPADA_6FPDA_unit_1::H17 0.2776 0.2293 0.2159 BPADA_6FPDA_unit_1::H18 0.2221 0.3023 0.9990 BPADA_6FPDA_unit_1::H19 0.3085 0.3147 0.0403 BPADA_6FPDA_unit_1::H20 0.2309 0.3633 0.0738 BPADA_6FPDA_unit_1::O5 0.1396 0.6639 0.9239 BPADA_6FPDA_unit_1::O6 0.0797 0.8949 0.8424 BPADA_6FPDA_unit_1::C32 0.0187 0.7467 0.8436 BPADA_6FPDA_unit_1::H21 0.8558 0.8185 0.7962 BPADA_6FPDA_unit_1::C33 0.9636 0.7975 0.8280 BPADA_6FPDA_unit_1::H22 0.9726 0.8554 0.8357 BPADA_6FPDA_unit_1::C34 0.8953 0.7754 0.8053 BPADA_6FPDA_unit_1::C35 0.0048 0.6737 0.8253 BPADA_6FPDA_unit_1::H23 0.0469 0.6323 0.8332 BPADA_6FPDA_unit_1::C36 0.9349 0.6521 0.8018 BPADA_6FPDA_unit_1::H24 0.9274 0.5943 0.7898 BPADA_6FPDA_unit_1::C37 0.8762 0.7016 0.7970 BPADA_6FPDA_unit_1::C38 0.7944 0.6852 0.7783 BPADA_6FPDA_unit_1::C39 0.7836 0.7025 0.6974 BPADA_6FPDA_unit_1::H25 0.7605 0.8484 0.5842 BPADA_6FPDA_unit_1::C40 0.7741 0.7744 0.6738 BPADA_6FPDA_unit_1::H26 0.7709 0.8197 0.7117 BPADA_6FPDA_unit_1::C41 0.7685 0.7918 0.6006 BPADA_6FPDA_unit_1::C42 0.7868 0.6475 0.6445 BPADA_6FPDA_unit_1::H27 0.7937 0.5903 0.6583 BPADA_6FPDA_unit_1::C43 0.7808 0.6634 0.5710 BPADA_6FPDA_unit_1::H28 0.7837 0.6200 0.5306 BPADA_6FPDA_unit_1::C44 0.7729 0.7359 0.5483 BPADA_6FPDA_unit_1::C45 0.7657 0.6048 0.7912 BPADA_6FPDA_unit_1::C46 0.7409 0.7325 0.8272 BPADA_6FPDA_unit_1::F1 0.6700 0.7179 0.8090 BPADA_6FPDA_unit_1::F2 0.7485 0.7194 0.8995 BPADA_6FPDA_unit_1::F3 0.7469 0.8069 0.8210 BPADA_6FPDA_unit_1::F4 0.8143 0.5532 0.7679 BPADA_6FPDA_unit_1::F5 0.7513 0.5883 0.8627 BPADA_6FPDA_unit_1::F6 0.7024 0.5918 0.7549 BPADA_6FPDA_unit_1::N3 0.0228 0.1603 0.4635 BPADA_6FPDA_unit_2::C1 0.7929 0.8229 0.3714 BPADA_6FPDA_unit_2::H1 0.8456 0.6793 0.2658 BPADA_6FPDA_unit_2::C2 0.8124 0.7517 0.3538 BPADA_6FPDA_unit_2::C3 0.8305 0.7343 0.2826 BPADA_6FPDA_unit_2::C4 0.7939 0.8807 0.3233 BPADA_6FPDA_unit_2::H2 0.7808 0.9341 0.3446 BPADA_6FPDA_unit_2::C5 0.8118 0.8632 0.2510 BPADA_6FPDA_unit_2::C6 0.8262 0.7905 0.2324 BPADA_6FPDA_unit_2::H3 0.8338 0.7820 0.1748 BPADA_6FPDA_unit_2::C7 0.8021 0.7051 0.4178 BPADA_6FPDA_unit_2::C8 0.7664 0.8246 0.4466 BPADA_6FPDA_unit_2::O1 0.8128 0.6393 0.4231 BPADA_6FPDA_unit_2::O2 0.7405 0.8765 0.4793 BPADA_6FPDA_unit_2::O3 0.8188 0.9081 0.1922 BPADA_6FPDA_unit_2::C9 0.7816 0.9729 0.1821 BPADA_6FPDA_unit_2::H4 0.7448 0.0833 0.0390 BPADA_6FPDA_unit_2::C10 0.7799 -0.0003 0.1114 BPADA_6FPDA_unit_2::H5 0.8072 -0.0318 0.0696 BPADA_6FPDA_unit_2::C11 0.7456 0.0654 0.0953 BPADA_6FPDA_unit_2::C12 0.7473 0.0126 0.2364 BPADA_6FPDA_unit_2::H6 0.7406 0.9941 0.2918 BPADA_6FPDA_unit_2::C13 0.7173 0.0799 0.2195 BPADA_6FPDA_unit_2::H7 0.6909 0.1072 0.2644 BPADA_6FPDA_unit_2::C14 0.7140 0.1087 0.1488 BPADA_6FPDA_unit_2::C15 0.6600 0.1710 0.1330 BPADA_6FPDA_unit_2::C16 0.6624 0.2333 0.1895 BPADA_6FPDA_unit_2::H8 0.6111 0.2654 0.3650 BPADA_6FPDA_unit_2::C17 0.6300 0.2235 0.2579 BPADA_6FPDA_unit_2::H9 0.6043 0.1719 0.2720 BPADA_6FPDA_unit_2::C18 0.6308 0.2777 0.3112 BPADA_6FPDA_unit_2::C19 0.6895 0.3033 0.1731 BPADA_6FPDA_unit_2::H10 0.7103 0.3182 0.1194 BPADA_6FPDA_unit_2::C20 0.6849 0.3593 0.2242 BPADA_6FPDA_unit_2::H11 0.6990 0.4146 0.2095 BPADA_6FPDA_unit_2::C21 0.6579 0.3460 0.2942 BPADA_6FPDA_unit_2::O4 0.6586 0.4019 0.3475 BPADA_6FPDA_unit_2::C22 0.5918 0.4311 0.3653 BPADA_6FPDA_unit_2::H12 0.4087 0.3930 0.3631 BPADA_6FPDA_unit_2::C23 0.5268 0.3904 0.3661 BPADA_6FPDA_unit_2::H13 0.5287 0.3315 0.3600 BPADA_6FPDA_unit_2::C24 0.4590 0.4250 0.3676 BPADA_6FPDA_unit_2::C25 0.5912 0.5067 0.3767 BPADA_6FPDA_unit_2::H14 0.6424 0.5373 0.3783 BPADA_6FPDA_unit_2::C26 0.5233 0.5402 0.3764 BPADA_6FPDA_unit_2::C27 0.4582 0.5011 0.3694 BPADA_6FPDA_unit_2::C28 0.5871 0.1273 0.1363 BPADA_6FPDA_unit_2::C29 0.6603 0.2045 0.0578 BPADA_6FPDA_unit_2::C30 0.5066 0.6191 0.3709 BPADA_6FPDA_unit_2::C31 0.3985 0.5531 0.3555 BPADA_6FPDA_unit_2::N2 0.4316 0.6249 0.3536 BPADA_6FPDA_unit_2::H15 0.5932 0.0797 0.1003 BPADA_6FPDA_unit_2::H16 0.5402 0.1592 0.1193 BPADA_6FPDA_unit_2::H17 0.5812 0.1062 0.1908 BPADA_6FPDA_unit_2::H18 0.7025 0.2440 0.0452 BPADA_6FPDA_unit_2::H19 0.6066 0.2290 0.0504 BPADA_6FPDA_unit_2::H20 0.6644 0.1597 0.0200 BPADA_6FPDA_unit_2::O5 0.3340 0.5393 0.3447 BPADA_6FPDA_unit_2::O6 0.5500 0.6698 0.3783 BPADA_6FPDA_unit_2::C32 0.3967 0.6898 0.3301 BPADA_6FPDA_unit_2::H21 0.4290 0.8643 0.2736 BPADA_6FPDA_unit_2::C33 0.4338 0.7551 0.3127 BPADA_6FPDA_unit_2::H22 0.4922 0.7597 0.3208 BPADA_6FPDA_unit_2::C34 0.3967 0.8164 0.2863 BPADA_6FPDA_unit_2::C35 0.3210 0.6906 0.3224 BPADA_6FPDA_unit_2::H23 0.2884 0.6429 0.3354 BPADA_6FPDA_unit_2::C36 0.2858 0.7529 0.2982 BPADA_6FPDA_unit_2::H24 0.2276 0.7478 0.2957 BPADA_6FPDA_unit_2::C37 0.3208 0.8173 0.2788 BPADA_6FPDA_unit_2::C38 0.2757 0.8848 0.2563 BPADA_6FPDA_unit_2::C39 0.2727 0.9436 0.3152 BPADA_6FPDA_unit_2::H25 0.1734 0.0882 0.3770 BPADA_6FPDA_unit_2::C40 0.2162 -0.0050 0.3207 BPADA_6FPDA_unit_2::H26 0.1678 -0.0072 0.2865 BPADA_6FPDA_unit_2::C41 0.2195 0.0511 0.3716 BPADA_6FPDA_unit_2::C42 0.3315 0.9494 0.3629 BPADA_6FPDA_unit_2::H27 0.3747 0.9087 0.3631 BPADA_6FPDA_unit_2::C43 0.3369 0.0059 0.4122 BPADA_6FPDA_unit_2::H28 0.3833 0.0084 0.4490 BPADA_6FPDA_unit_2::C44 0.2810 0.0579 0.4166 BPADA_6FPDA_unit_2::C45 0.3059 0.9202 0.1870 BPADA_6FPDA_unit_2::C46 0.1984 0.8601 0.2363 BPADA_6FPDA_unit_2::F1 0.1525 0.9094 0.2063 BPADA_6FPDA_unit_2::F2 0.2009 0.8035 0.1873 BPADA_6FPDA_unit_2::F3 0.1660 0.8394 0.3002 BPADA_6FPDA_unit_2::F4 0.3168 0.8708 0.1331 BPADA_6FPDA_unit_2::F5 0.2591 -0.0285 0.1614 BPADA_6FPDA_unit_2::F6 0.3712 0.9520 0.1990 BPADA_6FPDA_unit_2::N3 0.7750 0.7525 0.4737 BPADA_6FPDA_unit_3::C1 0.3033 0.1507 0.5868 BPADA_6FPDA_unit_3::H1 0.1557 0.2638 0.5895 BPADA_6FPDA_unit_3::C2 0.2448 0.1905 0.5603 BPADA_6FPDA_unit_3::C3 0.2003 0.2293 0.6080 BPADA_6FPDA_unit_3::C4 0.3181 0.1396 0.6592 BPADA_6FPDA_unit_3::H2 0.3625 0.1044 0.6762 BPADA_6FPDA_unit_3::C5 0.2646 0.1666 0.7059 BPADA_6FPDA_unit_3::C6 0.2105 0.2159 0.6821 BPADA_6FPDA_unit_3::H3 0.1736 0.2402 0.7213 BPADA_6FPDA_unit_3::C7 0.2351 0.1701 0.4831 BPADA_6FPDA_unit_3::C8 0.3359 0.1074 0.5292 BPADA_6FPDA_unit_3::O1 0.1932 0.1952 0.4370 BPADA_6FPDA_unit_3::O2 0.3936 0.0737 0.5328 BPADA_6FPDA_unit_3::O3 0.2596 0.1385 0.7757 BPADA_6FPDA_unit_3::C9 0.3102 0.0836 0.7924 BPADA_6FPDA_unit_3::H4 0.4798 0.0693 0.8589 BPADA_6FPDA_unit_3::C10 0.3776 0.1064 0.8173 BPADA_6FPDA_unit_3::H5 0.3903 0.1642 0.8222 BPADA_6FPDA_unit_3::C11 0.4279 0.0535 0.8352 BPADA_6FPDA_unit_3::C12 0.2924 0.0100 0.7856 BPADA_6FPDA_unit_3::H6 0.2381 -0.0086 0.7720 BPADA_6FPDA_unit_3::C13 0.3467 0.9581 0.7968 BPADA_6FPDA_unit_3::H7 0.3335 0.9006 0.7887 BPADA_6FPDA_unit_3::C14 0.4159 -0.0200 0.8192 BPADA_6FPDA_unit_3::C15 0.4786 0.9278 0.8300 BPADA_6FPDA_unit_3::C16 0.5494 0.9602 0.7930 BPADA_6FPDA_unit_3::H8 0.6086 0.1140 0.7025 BPADA_6FPDA_unit_3::C17 0.5494 0.0253 0.7515 BPADA_6FPDA_unit_3::H9 0.4987 0.0519 0.7365 BPADA_6FPDA_unit_3::C18 0.6129 0.0608 0.7291 BPADA_6FPDA_unit_3::C19 0.6178 0.9254 0.7942 BPADA_6FPDA_unit_3::H10 0.6225 0.8705 0.8168 BPADA_6FPDA_unit_3::C20 0.6825 0.9581 0.7681 BPADA_6FPDA_unit_3::H11 0.7327 0.9263 0.7700 BPADA_6FPDA_unit_3::C21 0.6815 0.0301 0.7422 BPADA_6FPDA_unit_3::O4 0.7421 0.0736 0.7204 BPADA_6FPDA_unit_3::C22 0.8008 0.0939 0.7638 BPADA_6FPDA_unit_3::H12 0.8939 0.0373 0.9156 BPADA_6FPDA_unit_3::C23 0.8226 0.0500 0.8218 BPADA_6FPDA_unit_3::H13 0.7955 0.9981 0.8289 BPADA_6FPDA_unit_3::C24 0.8795 0.0696 0.8677 BPADA_6FPDA_unit_3::C25 0.8416 0.1585 0.7486 BPADA_6FPDA_unit_3::H14 0.8271 0.1928 0.7023 BPADA_6FPDA_unit_3::C26 0.9026 0.1753 0.7919 BPADA_6FPDA_unit_3::C27 0.9235 0.1280 0.8479 BPADA_6FPDA_unit_3::C28 0.4614 0.8546 0.7966 BPADA_6FPDA_unit_3::C29 0.4748 0.9113 0.9133 BPADA_6FPDA_unit_3::C30 0.9618 0.2319 0.7857 BPADA_6FPDA_unit_3::C31 0.0023 0.1363 0.8544 BPADA_6FPDA_unit_3::N2 0.0208 0.2080 0.8334 BPADA_6FPDA_unit_3::H15 0.4147 0.8289 0.8244 BPADA_6FPDA_unit_3::H16 0.5078 0.8185 0.8064 BPADA_6FPDA_unit_3::H17 0.4492 0.8581 0.7385 BPADA_6FPDA_unit_3::H18 0.4666 0.9606 0.9459 BPADA_6FPDA_unit_3::H19 0.5201 0.8776 0.9336 BPADA_6FPDA_unit_3::H20 0.4244 0.8794 0.9207 BPADA_6FPDA_unit_3::O5 -0.0146 -0.0090 0.9641 BPADA_6FPDA_unit_3::O6 0.9666 0.2869 0.7487 BPADA_6FPDA_unit_3::C32 0.0845 0.2518 0.8516 BPADA_6FPDA_unit_3::H21 0.2691 0.2447 0.8382 BPADA_6FPDA_unit_3::C33 0.1554 0.2282 0.8393 BPADA_6FPDA_unit_3::H22 0.1659 0.1765 0.8133 BPADA_6FPDA_unit_3::C34 0.2176 0.2692 0.8548 BPADA_6FPDA_unit_3::C35 0.0794 0.3214 0.8822 BPADA_6FPDA_unit_3::H23 0.0274 0.3467 0.8926 BPADA_6FPDA_unit_3::C36 0.1421 0.3621 0.8999 BPADA_6FPDA_unit_3::H24 0.1319 0.4153 0.9237 BPADA_6FPDA_unit_3::C37 0.2148 0.3376 0.8888 BPADA_6FPDA_unit_3::C38 0.2897 0.3823 0.8992 BPADA_6FPDA_unit_3::C39 0.3608 0.3337 0.9170 BPADA_6FPDA_unit_3::H25 0.5478 0.3395 0.9433 BPADA_6FPDA_unit_3::C40 0.4321 0.3608 0.9297 BPADA_6FPDA_unit_3::H26 0.4430 0.4192 0.9315 BPADA_6FPDA_unit_3::C41 0.4938 0.3148 0.9385 BPADA_6FPDA_unit_3::C42 0.3557 0.2583 0.9278 BPADA_6FPDA_unit_3::H27 0.3042 0.2303 0.9320 BPADA_6FPDA_unit_3::C43 0.4147 0.2125 0.9383 BPADA_6FPDA_unit_3::H28 0.4027 0.1554 0.9465 BPADA_6FPDA_unit_3::C44 0.4864 0.2384 0.9376 BPADA_6FPDA_unit_3::C45 0.2945 0.4217 0.8230 BPADA_6FPDA_unit_3::C46 0.2877 0.4479 -0.0425 BPADA_6FPDA_unit_3::F1 0.2197 0.4617 0.9838 BPADA_6FPDA_unit_3::F2 0.3315 0.4364 0.0162 BPADA_6FPDA_unit_3::F3 0.3124 0.5126 -0.0708 BPADA_6FPDA_unit_3::F4 0.2425 0.4748 0.8179 BPADA_6FPDA_unit_3::F5 0.3599 0.4530 0.8102 BPADA_6FPDA_unit_3::F6 0.2812 0.3751 0.7661 BPADA_6FPDA_unit_3::N3 0.2853 0.1109 0.4711 BPADA_6FPDA_unit_4::C1 0.6475 0.1080 0.9208 BPADA_6FPDA_unit_4::H1 0.5525 0.9656 0.9922 BPADA_6FPDA_unit_4::C2 0.5902 0.0668 0.9488 BPADA_6FPDA_unit_4::C3 0.5971 0.9942 0.9670 BPADA_6FPDA_unit_4::C4 0.7174 0.0769 0.9218 BPADA_6FPDA_unit_4::H2 0.7653 0.1110 0.9146 BPADA_6FPDA_unit_4::C5 0.7238 0.0005 0.9384 BPADA_6FPDA_unit_4::C6 0.6615 0.9590 0.9510 BPADA_6FPDA_unit_4::H3 0.6652 0.9001 0.9527 BPADA_6FPDA_unit_4::C7 0.5285 0.1130 0.9665 BPADA_6FPDA_unit_4::C8 0.6182 0.1854 0.9120 BPADA_6FPDA_unit_4::O1 0.4760 0.0948 0.0042 BPADA_6FPDA_unit_4::O2 0.6499 0.2403 0.8918 BPADA_6FPDA_unit_4::O3 0.7911 -0.0325 0.9434 BPADA_6FPDA_unit_4::C9 0.8052 0.8977 -0.0250 BPADA_6FPDA_unit_4::H4 0.7459 0.7661 0.0901 BPADA_6FPDA_unit_4::C10 0.7595 0.8585 0.0221 BPADA_6FPDA_unit_4::H5 0.7066 0.8784 0.0398 BPADA_6FPDA_unit_4::C11 0.7842 0.7939 0.0542 BPADA_6FPDA_unit_4::C12 0.8763 0.8725 0.9641 BPADA_6FPDA_unit_4::H6 0.9162 0.9066 0.9359 BPADA_6FPDA_unit_4::C13 0.9001 0.8087 -0.0021 BPADA_6FPDA_unit_4::H7 0.9563 0.7909 -0.0115 BPADA_6FPDA_unit_4::C14 0.8550 0.7673 0.0435 BPADA_6FPDA_unit_4::C15 0.8833 0.6974 0.0802 BPADA_6FPDA_unit_4::C16 0.9200 0.6478 0.0244 BPADA_6FPDA_unit_4::H8 0.0798 0.5620 0.9779 BPADA_6FPDA_unit_4::C17 0.9939 0.6284 0.0258 BPADA_6FPDA_unit_4::H9 0.0316 0.6514 0.0654 BPADA_6FPDA_unit_4::C18 0.0219 0.5755 0.9787 BPADA_6FPDA_unit_4::C19 0.8753 0.6161 0.9720 BPADA_6FPDA_unit_4::H10 0.8183 0.6322 0.9680 BPADA_6FPDA_unit_4::C20 0.9018 0.5628 0.9263 BPADA_6FPDA_unit_4::H11 0.8653 0.5390 0.8866 BPADA_6FPDA_unit_4::C21 0.9743 0.5407 0.9319 BPADA_6FPDA_unit_4::O4 0.0019 0.4840 0.8886 BPADA_6FPDA_unit_4::C22 0.9465 0.4457 0.8550 BPADA_6FPDA_unit_4::H12 0.7837 0.3632 0.8974 BPADA_6FPDA_unit_4::C23 0.8900 0.4167 0.8983 BPADA_6FPDA_unit_4::H13 0.8934 0.4213 0.9573 BPADA_6FPDA_unit_4::C24 0.8289 0.3864 0.8661 BPADA_6FPDA_unit_4::C25 0.9469 0.4419 0.7790 BPADA_6FPDA_unit_4::H14 0.9936 0.4611 0.7475 BPADA_6FPDA_unit_4::C26 0.8855 0.4110 0.7480 BPADA_6FPDA_unit_4::C27 0.8285 0.3852 0.7907 BPADA_6FPDA_unit_4::C28 0.8206 0.6539 0.1146 BPADA_6FPDA_unit_4::C29 0.9410 0.7117 0.1384 BPADA_6FPDA_unit_4::C30 0.8692 0.3935 0.6706 BPADA_6FPDA_unit_4::C31 0.7758 0.3481 0.7448 BPADA_6FPDA_unit_4::N2 0.8017 0.3534 0.6721 BPADA_6FPDA_unit_4::H15 0.7931 0.6830 0.1591 BPADA_6FPDA_unit_4::H16 0.8433 0.6036 0.1373 BPADA_6FPDA_unit_4::H17 0.7783 0.6395 0.0747 BPADA_6FPDA_unit_4::H18 0.9905 0.7321 0.1123 BPADA_6FPDA_unit_4::H19 0.9544 0.6607 0.1675 BPADA_6FPDA_unit_4::H20 0.9253 0.7515 0.1792 BPADA_6FPDA_unit_4::O5 0.7225 0.3152 0.7668 BPADA_6FPDA_unit_4::O6 0.9045 0.4083 0.6164 BPADA_6FPDA_unit_4::C32 0.7826 0.3012 0.6186 BPADA_6FPDA_unit_4::H21 0.8199 0.2474 0.4476 BPADA_6FPDA_unit_4::C33 0.8087 0.3043 0.5470 BPADA_6FPDA_unit_4::H22 0.8396 0.3511 0.5271 BPADA_6FPDA_unit_4::C34 0.8007 0.2432 0.5031 BPADA_6FPDA_unit_4::C35 0.7454 0.2391 0.6419 BPADA_6FPDA_unit_4::H23 0.7269 0.2338 0.6976 BPADA_6FPDA_unit_4::C36 0.7380 0.1791 0.5977 BPADA_6FPDA_unit_4::H24 0.7108 0.1320 0.6203 BPADA_6FPDA_unit_4::C37 0.7674 0.1792 0.5285 BPADA_6FPDA_unit_4::C38 0.7510 0.1167 0.4771 BPADA_6FPDA_unit_4::C39 0.8161 0.0753 0.4477 BPADA_6FPDA_unit_4::H25 0.9559 0.9684 0.5093 BPADA_6FPDA_unit_4::C40 0.8656 0.0427 0.4958 BPADA_6FPDA_unit_4::H26 0.8611 0.0548 0.5539 BPADA_6FPDA_unit_4::C41 0.9191 0.9951 0.4711 BPADA_6FPDA_unit_4::C42 0.8253 0.0649 0.3732 BPADA_6FPDA_unit_4::H27 0.7930 0.0919 0.3318 BPADA_6FPDA_unit_4::C43 0.8786 0.0189 0.3476 BPADA_6FPDA_unit_4::H28 0.8855 0.0115 0.2893 BPADA_6FPDA_unit_4::C44 0.9234 0.9810 0.3961 BPADA_6FPDA_unit_4::C45 0.7003 0.0559 0.5126 BPADA_6FPDA_unit_4::C46 0.7099 0.1554 0.4153 BPADA_6FPDA_unit_4::F1 0.7550 0.1951 0.3705 BPADA_6FPDA_unit_4::F2 0.6730 0.1089 0.3717 BPADA_6FPDA_unit_4::F3 0.6615 0.2032 0.4432 BPADA_6FPDA_unit_4::F4 0.6812 0.0043 0.4640 BPADA_6FPDA_unit_4::F5 0.7350 0.0217 0.5690 BPADA_6FPDA_unit_4::F6 0.6363 0.0815 0.5413 BPADA_6FPDA_unit_4::N3 0.5429 0.1835 0.9370 BPADA_6FPDA_unit_5::C1 0.0180 0.8137 0.3485 BPADA_6FPDA_unit_5::H1 0.0184 0.8378 0.1635 BPADA_6FPDA_unit_5::C2 0.0059 0.8442 0.2800 BPADA_6FPDA_unit_5::C3 0.0290 0.8116 0.2161 BPADA_6FPDA_unit_5::C4 0.0605 0.7526 0.3577 BPADA_6FPDA_unit_5::H2 0.0777 0.7335 0.4112 BPADA_6FPDA_unit_5::C5 0.0908 0.7250 0.2939 BPADA_6FPDA_unit_5::C6 0.0701 0.7483 0.2238 BPADA_6FPDA_unit_5::H3 0.0924 0.7212 0.1759 BPADA_6FPDA_unit_5::C7 0.9789 0.9181 0.2892 BPADA_6FPDA_unit_5::C8 0.9932 0.8654 0.4048 BPADA_6FPDA_unit_5::O1 0.9703 0.9644 0.2417 BPADA_6FPDA_unit_5::O2 0.9946 0.8574 0.4714 BPADA_6FPDA_unit_5::O3 0.1526 0.6822 0.3036 BPADA_6FPDA_unit_5::C9 0.1409 0.6152 0.2704 BPADA_6FPDA_unit_5::H4 0.0242 0.4831 0.3145 BPADA_6FPDA_unit_5::C10 0.1012 0.5679 0.3139 BPADA_6FPDA_unit_5::H5 0.0994 0.5783 0.3725 BPADA_6FPDA_unit_5::C11 0.0591 0.5161 0.2799 BPADA_6FPDA_unit_5::C12 0.1523 0.6049 0.1963 BPADA_6FPDA_unit_5::H6 0.1871 0.6414 0.1645 BPADA_6FPDA_unit_5::C13 0.1109 0.5507 0.1631 BPADA_6FPDA_unit_5::H7 0.1164 0.5434 0.1045 BPADA_6FPDA_unit_5::C14 0.0603 0.5097 0.2034 BPADA_6FPDA_unit_5::C15 0.0129 0.4525 0.1666 BPADA_6FPDA_unit_5::C16 0.9313 0.4712 0.1586 BPADA_6FPDA_unit_5::H8 0.7803 0.4846 0.2628 BPADA_6FPDA_unit_5::C17 0.8855 0.4779 0.2193 BPADA_6FPDA_unit_5::H9 0.9071 0.4754 0.2748 BPADA_6FPDA_unit_5::C18 0.8103 0.4860 0.2120 BPADA_6FPDA_unit_5::C19 0.8968 0.4710 0.0904 BPADA_6FPDA_unit_5::H10 0.9304 0.4660 0.0419 BPADA_6FPDA_unit_5::C20 0.8219 0.4815 0.0818 BPADA_6FPDA_unit_5::H11 0.7982 0.4867 0.0275 BPADA_6FPDA_unit_5::C21 0.7779 0.4929 0.1426 BPADA_6FPDA_unit_5::O4 0.7048 0.5135 0.1266 BPADA_6FPDA_unit_5::C22 0.6763 0.5738 0.1628 BPADA_6FPDA_unit_5::H12 0.6889 0.6511 0.3320 BPADA_6FPDA_unit_5::C23 0.6882 0.5797 0.2381 BPADA_6FPDA_unit_5::H13 0.7097 0.5344 0.2685 BPADA_6FPDA_unit_5::C24 0.6765 0.6441 0.2745 BPADA_6FPDA_unit_5::C25 0.6389 0.6288 0.1236 BPADA_6FPDA_unit_5::H14 0.6267 0.6219 0.0657 BPADA_6FPDA_unit_5::C26 0.6224 0.6932 0.1623 BPADA_6FPDA_unit_5::C27 0.6457 0.6996 0.2345 BPADA_6FPDA_unit_5::C28 0.0160 0.3860 0.2173 BPADA_6FPDA_unit_5::C29 0.0461 0.4367 0.0917 BPADA_6FPDA_unit_5::C30 0.5840 0.7643 0.1445 BPADA_6FPDA_unit_5::C31 0.6316 0.7716 0.2628 BPADA_6FPDA_unit_5::N2 0.5903 0.8091 0.2101 BPADA_6FPDA_unit_5::H15 0.0716 0.3634 0.2199 BPADA_6FPDA_unit_5::H16 0.9776 0.3454 0.1980 BPADA_6FPDA_unit_5::H17 -0.0010 0.3995 0.2731 BPADA_6FPDA_unit_5::H18 0.0438 0.4854 0.0570 BPADA_6FPDA_unit_5::H19 0.0177 0.3938 0.0621 BPADA_6FPDA_unit_5::H20 0.1031 0.4200 0.0983 BPADA_6FPDA_unit_5::O5 0.6523 0.7950 0.3222 BPADA_6FPDA_unit_5::O6 0.5523 0.7821 0.0883 BPADA_6FPDA_unit_5::C32 0.5583 0.8773 0.2292 BPADA_6FPDA_unit_5::H21 0.5094 -0.0253 0.3752 BPADA_6FPDA_unit_5::C33 0.5524 0.8966 0.3009 BPADA_6FPDA_unit_5::H22 0.5665 0.8606 0.3458 BPADA_6FPDA_unit_5::C34 0.5337 0.9726 0.3204 BPADA_6FPDA_unit_5::C35 0.5343 0.9287 0.1745 BPADA_6FPDA_unit_5::H23 0.5337 0.9106 0.1180 BPADA_6FPDA_unit_5::C36 0.5019 0.9936 0.1920 BPADA_6FPDA_unit_5::H24 0.4818 0.0260 0.1471 BPADA_6FPDA_unit_5::C37 0.4941 0.0187 0.2667 BPADA_6FPDA_unit_5::C38 0.4582 0.0808 0.2912 BPADA_6FPDA_unit_5::C39 0.4548 0.1181 0.3620 BPADA_6FPDA_unit_5::H25 0.3553 0.2486 0.4557 BPADA_6FPDA_unit_5::C40 0.3975 0.1666 0.3823 BPADA_6FPDA_unit_5::H26 0.3451 0.1669 0.3548 BPADA_6FPDA_unit_5::C41 0.4021 0.2143 0.4411 BPADA_6FPDA_unit_5::C42 0.5145 0.1160 0.4096 BPADA_6FPDA_unit_5::H27 0.5611 0.0823 0.3961 BPADA_6FPDA_unit_5::C43 0.5172 0.1592 0.4710 BPADA_6FPDA_unit_5::H28 0.5630 0.1511 0.5072 BPADA_6FPDA_unit_5::C44 0.4632 0.2112 0.4864 BPADA_6FPDA_unit_5::C45 0.5002 0.2703 0.2022 BPADA_6FPDA_unit_5::C46 0.4081 0.1179 0.2389 BPADA_6FPDA_unit_5::F1 0.3413 0.0838 0.2470 BPADA_6FPDA_unit_5::F2 0.3940 0.1902 0.2512 BPADA_6FPDA_unit_5::F3 0.4291 0.1162 0.1682 BPADA_6FPDA_unit_5::F4 0.5136 0.3031 0.1381 BPADA_6FPDA_unit_5::F5 0.4660 0.3215 0.2413 BPADA_6FPDA_unit_5::F6 0.6055 0.0086 0.3292 BPADA_6FPDA_unit_5::N3 0.9688 0.9275 0.3669 BPADA_6FPDA_unit_6::C1 0.4584 0.2848 0.6722 BPADA_6FPDA_unit_6::H1 0.6397 0.2533 0.6970 BPADA_6FPDA_unit_6::C2 0.5296 0.2598 0.6614 BPADA_6FPDA_unit_6::C3 0.5851 0.2704 0.7111 BPADA_6FPDA_unit_6::C4 0.4428 0.3283 0.7325 BPADA_6FPDA_unit_6::H2 0.3901 0.3541 0.7377 BPADA_6FPDA_unit_6::C5 0.5030 0.3490 0.7751 BPADA_6FPDA_unit_6::C6 0.5713 0.3161 0.7693 BPADA_6FPDA_unit_6::H3 0.6156 0.3350 0.8040 BPADA_6FPDA_unit_6::C7 0.5413 0.2519 0.5841 BPADA_6FPDA_unit_6::C8 0.4188 0.2798 0.6009 BPADA_6FPDA_unit_6::O1 0.5991 0.2555 0.5508 BPADA_6FPDA_unit_6::O2 0.3571 0.3005 0.5855 BPADA_6FPDA_unit_6::O3 0.5030 0.4111 0.8179 BPADA_6FPDA_unit_6::C9 0.5071 0.4758 0.7778 BPADA_6FPDA_unit_6::H4 0.4624 0.5484 0.6146 BPADA_6FPDA_unit_6::C10 0.4840 0.4794 0.7054 BPADA_6FPDA_unit_6::H5 0.4642 0.4317 0.6765 BPADA_6FPDA_unit_6::C11 0.4836 0.5457 0.6701 BPADA_6FPDA_unit_6::C12 0.5324 0.5375 0.8140 BPADA_6FPDA_unit_6::H6 0.5530 0.5332 0.8697 BPADA_6FPDA_unit_6::C13 0.5313 0.6043 0.7773 BPADA_6FPDA_unit_6::H7 0.5514 0.6522 0.8061 BPADA_6FPDA_unit_6::C14 0.5066 0.6091 0.7051 BPADA_6FPDA_unit_6::C15 0.5061 0.6781 0.6593 BPADA_6FPDA_unit_6::C16 0.4341 0.6840 0.6169 BPADA_6FPDA_unit_6::H8 0.3656 0.7458 0.4546 BPADA_6FPDA_unit_6::C17 0.4320 0.7153 0.5472 BPADA_6FPDA_unit_6::H9 0.4821 0.7355 0.5218 BPADA_6FPDA_unit_6::C18 0.3666 0.7214 0.5088 BPADA_6FPDA_unit_6::C19 0.3675 0.6617 0.6485 BPADA_6FPDA_unit_6::H10 0.3667 0.6387 0.7035 BPADA_6FPDA_unit_6::C20 0.3019 0.6666 0.6103 BPADA_6FPDA_unit_6::H11 0.2507 0.6479 0.6344 BPADA_6FPDA_unit_6::C21 0.3025 0.6956 0.5400 BPADA_6FPDA_unit_6::O4 0.2360 0.7030 0.5020 BPADA_6FPDA_unit_6::C22 0.2088 0.7717 0.5159 BPADA_6FPDA_unit_6::H12 0.2397 0.9506 0.4683 BPADA_6FPDA_unit_6::C23 0.2355 0.8322 0.4770 BPADA_6FPDA_unit_6::H13 0.2730 0.8231 0.4320 BPADA_6FPDA_unit_6::C24 0.2171 0.9033 0.4963 BPADA_6FPDA_unit_6::C25 0.1577 0.7802 0.5719 BPADA_6FPDA_unit_6::H14 0.1351 0.7349 0.6036 BPADA_6FPDA_unit_6::C26 0.1388 0.8511 0.5884 BPADA_6FPDA_unit_6::C27 0.1695 0.9121 0.5544 BPADA_6FPDA_unit_6::C28 0.5743 0.6771 0.6104 BPADA_6FPDA_unit_6::C29 0.5092 0.7440 0.7085 BPADA_6FPDA_unit_6::C30 0.0868 0.8745 0.6438 BPADA_6FPDA_unit_6::C31 0.1442 0.9780 0.5915 BPADA_6FPDA_unit_6::N2 0.0939 0.9533 0.6456 BPADA_6FPDA_unit_6::H15 0.6218 0.6664 0.6452 BPADA_6FPDA_unit_6::H16 0.5833 0.7297 0.5828 BPADA_6FPDA_unit_6::H17 0.5712 0.6335 0.5694 BPADA_6FPDA_unit_6::H18 0.4628 0.7413 0.7462 BPADA_6FPDA_unit_6::H19 0.5057 0.7944 0.6765 BPADA_6FPDA_unit_6::H20 0.5598 0.7456 0.7404 BPADA_6FPDA_unit_6::O5 0.1603 0.0425 0.5835 BPADA_6FPDA_unit_6::O6 0.0464 0.8380 0.6817 BPADA_6FPDA_unit_6::C32 0.0764 -0.0062 0.7067 BPADA_6FPDA_unit_6::H21 0.1593 0.0954 0.8356 BPADA_6FPDA_unit_6::C33 0.1287 0.0408 0.7378 BPADA_6FPDA_unit_6::H22 0.1814 0.0451 0.7115 BPADA_6FPDA_unit_6::C34 0.1148 0.0733 0.8040 BPADA_6FPDA_unit_6::C35 0.0127 0.9771 0.7453 BPADA_6FPDA_unit_6::H23 0.9782 0.9313 0.7281 BPADA_6FPDA_unit_6::C36 -0.0015 0.0146 0.8084 BPADA_6FPDA_unit_6::H24 0.9503 0.0006 0.8388 BPADA_6FPDA_unit_6::C37 0.0431 0.0730 0.8332 BPADA_6FPDA_unit_6::C38 0.0059 0.0808 0.0569 BPADA_6FPDA_unit_6::C39 0.9540 0.1407 0.0282 BPADA_6FPDA_unit_6::H25 0.7873 0.1954 0.0859 BPADA_6FPDA_unit_6::C40 0.8857 0.1403 0.0623 BPADA_6FPDA_unit_6::H26 0.8752 0.1001 0.1041 BPADA_6FPDA_unit_6::C41 0.8345 0.1947 0.0502 BPADA_6FPDA_unit_6::C42 0.9677 0.1998 0.9812 BPADA_6FPDA_unit_6::H27 0.0220 0.2127 0.9623 BPADA_6FPDA_unit_6::C43 0.9144 0.2524 0.9656 BPADA_6FPDA_unit_6::H28 0.9297 0.2993 0.9318 BPADA_6FPDA_unit_6::C44 0.8476 0.2513 0.0013 BPADA_6FPDA_unit_6::C45 -0.0170 0.0021 0.0317 BPADA_6FPDA_unit_6::C46 0.0895 0.0881 0.0377 BPADA_6FPDA_unit_6::F1 0.1027 0.1486 -0.0024 BPADA_6FPDA_unit_6::F2 0.1311 0.0894 0.0989 BPADA_6FPDA_unit_6::F3 0.1163 0.0321 -0.0031 BPADA_6FPDA_unit_6::F4 0.0016 0.0852 0.1334 BPADA_6FPDA_unit_6::F5 0.9116 -0.0092 0.0640 BPADA_6FPDA_unit_6::F6 0.0254 -0.0500 0.0767 BPADA_6FPDA_unit_6::N3 0.4708 0.2515 0.5508 H_head 0.0653 0.1505 0.4980 H_tail 0.8070 0.2947 0.9945 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 VASP energy: -3558.761241 eV for C276N12O36F36H170 cell Electronic contributions: Empirical Formula Cell C138N6O18F18H85 (C138N6O18F18H85)2 ----------------- ----------------- VASP Energy -1779.380621 -3558.761241 eV = -171684.089 -343368.178 kJ/mol 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: 486.522 MPa = 4.865 kbar XX YY ZZ YZ XZ XY Stress: -0.124 -0.324 -1.011 -0.488 0.159 0.069 GPa = -1.242 -3.244 -10.110 -4.877 1.588 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. Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- BPADA_6FPDA_unit_1::C1 -0.0051 0.0050 -0.0062 -0.0930 0.0908 -0.1142 BPADA_6FPDA_unit_1::H1 0.0033 0.0086 -0.0045 0.0599 0.1577 -0.0820 BPADA_6FPDA_unit_1::C2 0.0034 -0.0022 -0.0027 0.0626 -0.0410 -0.0496 BPADA_6FPDA_unit_1::C3 0.0057 0.0015 -0.0017 0.1045 0.0270 -0.0307 BPADA_6FPDA_unit_1::C4 0.0058 -0.0063 0.0089 0.1064 -0.1157 0.1637 BPADA_6FPDA_unit_1::H2 -0.0018 0.0029 0.0002 -0.0330 0.0526 0.0043 BPADA_6FPDA_unit_1::C5 0.0054 0.0022 0.0006 0.0992 0.0406 0.0104 BPADA_6FPDA_unit_1::C6 -0.0025 0.0026 -0.0013 -0.0465 0.0475 -0.0239 BPADA_6FPDA_unit_1::H3 -0.0007 -0.0095 -0.0016 -0.0126 -0.1746 -0.0299 BPADA_6FPDA_unit_1::C7 0.0104 0.0608 0.0767 0.1895 1.1134 1.4049 maximum gradient = 1.8026 BPADA_6FPDA_unit_1::C8 0.0177 -0.0254 -0.0061 0.3235 -0.4658 -0.1119 BPADA_6FPDA_unit_1::O1 0.0049 -0.0565 -0.0565 0.0890 -1.0344 -1.0352 BPADA_6FPDA_unit_1::O2 -0.0082 0.0185 0.0183 -0.1507 0.3391 0.3344 BPADA_6FPDA_unit_1::O3 0.0002 -0.0022 0.0151 0.0044 -0.0402 0.2766 BPADA_6FPDA_unit_1::C9 0.0078 -0.0008 -0.0057 0.1423 -0.0141 -0.1046 BPADA_6FPDA_unit_1::H4 0.0004 -0.0017 0.0010 0.0077 -0.0308 0.0175 BPADA_6FPDA_unit_1::C10 0.0062 0.0053 -0.0036 0.1143 0.0962 -0.0661 BPADA_6FPDA_unit_1::H5 0.0017 -0.0100 0.0035 0.0307 -0.1835 0.0638 BPADA_6FPDA_unit_1::C11 -0.0008 -0.0017 -0.0003 -0.0147 -0.0315 -0.0055 BPADA_6FPDA_unit_1::C12 -0.0001 -0.0124 0.0133 -0.0026 -0.2276 0.2431 BPADA_6FPDA_unit_1::H6 -0.0013 -0.0032 -0.0073 -0.0240 -0.0578 -0.1335 BPADA_6FPDA_unit_1::C13 0.0114 -0.0132 0.0133 0.2080 -0.2417 0.2433 BPADA_6FPDA_unit_1::H7 0.0040 -0.0003 -0.0131 0.0724 -0.0057 -0.2407 BPADA_6FPDA_unit_1::C14 -0.0204 0.0083 -0.0104 -0.3731 0.1523 -0.1904 BPADA_6FPDA_unit_1::C15 0.0071 0.0040 0.0050 0.1305 0.0724 0.0917 BPADA_6FPDA_unit_1::C16 0.0048 -0.0075 -0.0005 0.0870 -0.1378 -0.0094 BPADA_6FPDA_unit_1::H8 -0.0020 -0.0074 0.0025 -0.0361 -0.1352 0.0455 BPADA_6FPDA_unit_1::C17 0.0039 0.0068 0.0046 0.0722 0.1236 0.0846 BPADA_6FPDA_unit_1::H9 0.0042 -0.0026 -0.0051 0.0761 -0.0469 -0.0937 BPADA_6FPDA_unit_1::C18 -0.0032 -0.0083 -0.0065 -0.0594 -0.1515 -0.1189 BPADA_6FPDA_unit_1::C19 -0.0067 0.0059 -0.0073 -0.1230 0.1084 -0.1328 BPADA_6FPDA_unit_1::H10 -0.0063 0.0001 0.0030 -0.1145 0.0027 0.0541 BPADA_6FPDA_unit_1::C20 0.0026 -0.0048 0.0004 0.0481 -0.0885 0.0076 BPADA_6FPDA_unit_1::H11 -0.0027 -0.0016 -0.0032 -0.0488 -0.0292 -0.0581 BPADA_6FPDA_unit_1::C21 -0.0006 0.0049 -0.0092 -0.0108 0.0901 -0.1682 BPADA_6FPDA_unit_1::O4 -0.0008 -0.0068 -0.0054 -0.0154 -0.1245 -0.0993 BPADA_6FPDA_unit_1::C22 0.0009 -0.0009 -0.0018 0.0164 -0.0170 -0.0336 BPADA_6FPDA_unit_1::H12 0.0111 -0.0086 -0.0062 0.2033 -0.1583 -0.1127 BPADA_6FPDA_unit_1::C23 0.0093 0.0062 0.0007 0.1706 0.1126 0.0121 BPADA_6FPDA_unit_1::H13 0.0014 -0.0000 -0.0008 0.0253 -0.0000 -0.0154 BPADA_6FPDA_unit_1::C24 0.0050 0.0034 -0.0074 0.0912 0.0627 -0.1358 BPADA_6FPDA_unit_1::C25 0.0029 -0.0110 -0.0031 0.0532 -0.2012 -0.0562 BPADA_6FPDA_unit_1::H14 0.0079 0.0064 -0.0066 0.1440 0.1175 -0.1216 BPADA_6FPDA_unit_1::C26 -0.0036 -0.0023 -0.0119 -0.0665 -0.0417 -0.2184 BPADA_6FPDA_unit_1::C27 -0.0000 -0.0050 -0.0084 -0.0003 -0.0907 -0.1539 BPADA_6FPDA_unit_1::C28 -0.0010 0.0014 -0.0072 -0.0188 0.0255 -0.1324 BPADA_6FPDA_unit_1::C29 0.0019 -0.0057 0.0015 0.0355 -0.1051 0.0280 BPADA_6FPDA_unit_1::C30 0.0040 -0.0032 0.0012 0.0741 -0.0592 0.0217 BPADA_6FPDA_unit_1::C31 0.0005 0.0119 -0.0043 0.0094 0.2173 -0.0791 BPADA_6FPDA_unit_1::N2 0.0055 -0.0058 0.0015 0.0999 -0.1055 0.0268 BPADA_6FPDA_unit_1::H15 -0.0007 -0.0007 0.0022 -0.0134 -0.0123 0.0394 BPADA_6FPDA_unit_1::H16 -0.0053 0.0068 0.0057 -0.0972 0.1250 0.1041 BPADA_6FPDA_unit_1::H17 0.0011 0.0057 -0.0001 0.0199 0.1052 -0.0018 BPADA_6FPDA_unit_1::H18 -0.0008 0.0017 0.0045 -0.0144 0.0313 0.0829 BPADA_6FPDA_unit_1::H19 -0.0016 0.0049 0.0049 -0.0287 0.0896 0.0899 BPADA_6FPDA_unit_1::H20 -0.0002 -0.0003 0.0047 -0.0033 -0.0046 0.0855 BPADA_6FPDA_unit_1::O5 -0.0028 0.0011 -0.0021 -0.0507 0.0201 -0.0380 BPADA_6FPDA_unit_1::O6 0.0025 0.0023 0.0000 0.0463 0.0417 0.0009 BPADA_6FPDA_unit_1::C32 -0.0014 0.0034 0.0008 -0.0248 0.0629 0.0153 BPADA_6FPDA_unit_1::H21 0.0018 -0.0017 0.0009 0.0322 -0.0318 0.0172 BPADA_6FPDA_unit_1::C33 -0.0020 0.0002 0.0025 -0.0375 0.0045 0.0458 BPADA_6FPDA_unit_1::H22 0.0050 -0.0014 0.0030 0.0910 -0.0261 0.0547 BPADA_6FPDA_unit_1::C34 -0.0039 -0.0004 0.0008 -0.0706 -0.0077 0.0142 BPADA_6FPDA_unit_1::C35 -0.0038 -0.0003 -0.0011 -0.0691 -0.0059 -0.0201 BPADA_6FPDA_unit_1::H23 -0.0024 0.0037 -0.0043 -0.0448 0.0679 -0.0791 BPADA_6FPDA_unit_1::C36 -0.0046 -0.0002 -0.0007 -0.0837 -0.0036 -0.0130 BPADA_6FPDA_unit_1::H24 -0.0003 0.0083 -0.0013 -0.0046 0.1522 -0.0230 BPADA_6FPDA_unit_1::C37 0.0009 0.0014 0.0008 0.0159 0.0256 0.0154 BPADA_6FPDA_unit_1::C38 0.0014 -0.0050 0.0103 0.0247 -0.0916 0.1884 BPADA_6FPDA_unit_1::C39 -0.0036 -0.0002 -0.0010 -0.0664 -0.0029 -0.0175 BPADA_6FPDA_unit_1::H25 0.0028 -0.0080 0.0019 0.0510 -0.1472 0.0342 BPADA_6FPDA_unit_1::C40 -0.0013 0.0035 -0.0058 -0.0239 0.0639 -0.1053 BPADA_6FPDA_unit_1::H26 0.0009 -0.0006 0.0018 0.0174 -0.0118 0.0330 BPADA_6FPDA_unit_1::C41 -0.0014 -0.0029 -0.0044 -0.0260 -0.0532 -0.0807 BPADA_6FPDA_unit_1::C42 0.0007 -0.0012 -0.0033 0.0125 -0.0223 -0.0606 BPADA_6FPDA_unit_1::H27 0.0031 -0.0011 0.0040 0.0571 -0.0197 0.0736 BPADA_6FPDA_unit_1::C43 -0.0019 -0.0005 -0.0015 -0.0351 -0.0096 -0.0276 BPADA_6FPDA_unit_1::H28 0.0006 0.0005 0.0041 0.0102 0.0087 0.0752 BPADA_6FPDA_unit_1::C44 0.0035 -0.0016 0.0041 0.0645 -0.0287 0.0747 BPADA_6FPDA_unit_1::C45 -0.0001 -0.0004 0.0051 -0.0023 -0.0082 0.0942 BPADA_6FPDA_unit_1::C46 -0.0030 0.0007 0.0034 -0.0558 0.0120 0.0626 BPADA_6FPDA_unit_1::F1 -0.0007 -0.0006 0.0059 -0.0125 -0.0102 0.1075 BPADA_6FPDA_unit_1::F2 0.0034 -0.0020 0.0011 0.0629 -0.0365 0.0198 BPADA_6FPDA_unit_1::F3 0.0001 -0.0040 0.0013 0.0022 -0.0736 0.0241 BPADA_6FPDA_unit_1::F4 0.0036 0.0036 0.0014 0.0660 0.0668 0.0260 BPADA_6FPDA_unit_1::F5 0.0040 -0.0005 -0.0060 0.0728 -0.0098 -0.1089 BPADA_6FPDA_unit_1::F6 0.0028 -0.0033 0.0031 0.0515 -0.0602 0.0565 BPADA_6FPDA_unit_1::N3 -0.0052 0.0054 0.0041 -0.0957 0.0994 0.0760 BPADA_6FPDA_unit_2::C1 0.0048 -0.0004 -0.0058 0.0882 -0.0066 -0.1056 BPADA_6FPDA_unit_2::H1 -0.0028 -0.0044 0.0038 -0.0518 -0.0798 0.0703 BPADA_6FPDA_unit_2::C2 0.0024 0.0038 -0.0029 0.0447 0.0696 -0.0527 BPADA_6FPDA_unit_2::C3 -0.0016 -0.0082 0.0000 -0.0299 -0.1496 0.0002 BPADA_6FPDA_unit_2::C4 -0.0023 -0.0040 0.0028 -0.0426 -0.0737 0.0505 BPADA_6FPDA_unit_2::H2 -0.0014 -0.0017 -0.0014 -0.0263 -0.0309 -0.0257 BPADA_6FPDA_unit_2::C5 -0.0080 0.0033 0.0017 -0.1468 0.0613 0.0316 BPADA_6FPDA_unit_2::C6 0.0023 0.0093 0.0001 0.0414 0.1697 0.0010 BPADA_6FPDA_unit_2::H3 0.0024 -0.0013 -0.0096 0.0444 -0.0232 -0.1757 BPADA_6FPDA_unit_2::C7 -0.0023 0.0159 0.0039 -0.0417 0.2911 0.0710 BPADA_6FPDA_unit_2::C8 0.0051 -0.0071 -0.0010 0.0935 -0.1304 -0.0176 BPADA_6FPDA_unit_2::O1 0.0013 -0.0104 -0.0050 0.0240 -0.1901 -0.0917 BPADA_6FPDA_unit_2::O2 -0.0010 0.0009 0.0014 -0.0177 0.0159 0.0250 BPADA_6FPDA_unit_2::O3 -0.0146 0.0033 -0.0068 -0.2682 0.0597 -0.1238 BPADA_6FPDA_unit_2::C9 -0.0026 0.0003 0.0187 -0.0481 0.0049 0.3427 BPADA_6FPDA_unit_2::H4 0.0007 0.0004 -0.0045 0.0126 0.0075 -0.0819 BPADA_6FPDA_unit_2::C10 -0.0027 -0.0015 -0.0139 -0.0489 -0.0277 -0.2547 BPADA_6FPDA_unit_2::H5 -0.0067 0.0100 0.0092 -0.1224 0.1833 0.1691 BPADA_6FPDA_unit_2::C11 0.0001 -0.0079 -0.0058 0.0027 -0.1439 -0.1062 BPADA_6FPDA_unit_2::C12 -0.0108 0.0148 0.0012 -0.1969 0.2711 0.0218 BPADA_6FPDA_unit_2::H6 -0.0021 -0.0021 -0.0028 -0.0387 -0.0376 -0.0511 BPADA_6FPDA_unit_2::C13 -0.0152 0.0059 0.0014 -0.2783 0.1086 0.0253 BPADA_6FPDA_unit_2::H7 -0.0038 0.0120 -0.0049 -0.0691 0.2204 -0.0897 BPADA_6FPDA_unit_2::C14 0.0002 -0.0011 0.0250 0.0033 -0.0196 0.4577 BPADA_6FPDA_unit_2::C15 -0.0116 0.0109 0.0303 -0.2121 0.1996 0.5551 BPADA_6FPDA_unit_2::C16 -0.0068 -0.0159 -0.0140 -0.1254 -0.2912 -0.2571 BPADA_6FPDA_unit_2::H8 -0.0099 0.0014 0.0140 -0.1805 0.0261 0.2560 BPADA_6FPDA_unit_2::C17 0.0040 0.0015 0.0096 0.0735 0.0271 0.1766 BPADA_6FPDA_unit_2::H9 0.0002 0.0024 -0.0022 0.0036 0.0431 -0.0399 BPADA_6FPDA_unit_2::C18 0.0048 -0.0052 -0.0134 0.0877 -0.0955 -0.2450 BPADA_6FPDA_unit_2::C19 -0.0108 -0.0069 0.0080 -0.1977 -0.1262 0.1472 BPADA_6FPDA_unit_2::H10 0.0026 -0.0082 0.0012 0.0478 -0.1500 0.0223 BPADA_6FPDA_unit_2::C20 -0.0117 0.0102 0.0327 -0.2137 0.1872 0.5995 BPADA_6FPDA_unit_2::H11 0.0080 0.0063 -0.0056 0.1464 0.1146 -0.1028 BPADA_6FPDA_unit_2::C21 0.0046 -0.0049 0.0054 0.0837 -0.0901 0.0998 BPADA_6FPDA_unit_2::O4 0.0129 -0.0114 -0.0203 0.2370 -0.2090 -0.3711 BPADA_6FPDA_unit_2::C22 -0.0081 0.0034 -0.0046 -0.1477 0.0620 -0.0847 BPADA_6FPDA_unit_2::H12 0.0041 0.0059 0.0032 0.0757 0.1087 0.0580 BPADA_6FPDA_unit_2::C23 -0.0066 0.0040 0.0014 -0.1216 0.0740 0.0258 BPADA_6FPDA_unit_2::H13 -0.0030 0.0027 0.0042 -0.0552 0.0494 0.0766 BPADA_6FPDA_unit_2::C24 -0.0084 0.0099 0.0003 -0.1541 0.1817 0.0052 BPADA_6FPDA_unit_2::C25 -0.0057 0.0103 0.0027 -0.1046 0.1883 0.0486 BPADA_6FPDA_unit_2::H14 -0.0080 -0.0012 0.0031 -0.1468 -0.0212 0.0564 BPADA_6FPDA_unit_2::C26 0.0049 0.0028 0.0021 0.0904 0.0507 0.0388 BPADA_6FPDA_unit_2::C27 0.0061 -0.0049 0.0012 0.1118 -0.0893 0.0216 BPADA_6FPDA_unit_2::C28 0.0396 0.0147 -0.0142 0.7251 0.2687 -0.2599 BPADA_6FPDA_unit_2::C29 -0.0014 -0.0095 0.0080 -0.0247 -0.1736 0.1470 BPADA_6FPDA_unit_2::C30 0.0210 0.0083 0.0040 0.3838 0.1528 0.0728 BPADA_6FPDA_unit_2::C31 -0.0181 -0.0015 -0.0037 -0.3316 -0.0281 -0.0670 BPADA_6FPDA_unit_2::N2 0.0136 0.0012 0.0019 0.2486 0.0229 0.0353 BPADA_6FPDA_unit_2::H15 -0.0053 0.0045 -0.0001 -0.0977 0.0815 -0.0015 BPADA_6FPDA_unit_2::H16 -0.0106 0.0089 0.0038 -0.1944 0.1638 0.0702 BPADA_6FPDA_unit_2::H17 -0.0209 -0.0123 0.0272 -0.3829 -0.2249 0.4974 BPADA_6FPDA_unit_2::H18 0.0081 0.0079 -0.0035 0.1489 0.1455 -0.0639 BPADA_6FPDA_unit_2::H19 -0.0018 0.0212 -0.0056 -0.0337 0.3882 -0.1021 BPADA_6FPDA_unit_2::H20 0.0126 -0.0069 -0.0151 0.2313 -0.1256 -0.2771 BPADA_6FPDA_unit_2::O5 0.0146 -0.0016 0.0029 0.2678 -0.0296 0.0532 BPADA_6FPDA_unit_2::O6 -0.0179 -0.0081 0.0012 -0.3285 -0.1482 0.0221 BPADA_6FPDA_unit_2::C32 -0.0065 0.0095 -0.0060 -0.1197 0.1743 -0.1101 BPADA_6FPDA_unit_2::H21 0.0049 -0.0001 -0.0045 0.0894 -0.0019 -0.0825 BPADA_6FPDA_unit_2::C33 0.0056 -0.0056 -0.0047 0.1028 -0.1027 -0.0864 BPADA_6FPDA_unit_2::H22 0.0062 -0.0067 -0.0000 0.1143 -0.1222 -0.0005 BPADA_6FPDA_unit_2::C34 0.0038 -0.0058 0.0031 0.0694 -0.1069 0.0570 BPADA_6FPDA_unit_2::C35 -0.0036 -0.0019 -0.0009 -0.0661 -0.0354 -0.0173 BPADA_6FPDA_unit_2::H23 0.0021 0.0014 0.0019 0.0387 0.0259 0.0346 BPADA_6FPDA_unit_2::C36 -0.0043 -0.0050 0.0035 -0.0782 -0.0914 0.0639 BPADA_6FPDA_unit_2::H24 0.0040 -0.0018 0.0001 0.0729 -0.0331 0.0023 BPADA_6FPDA_unit_2::C37 -0.0019 -0.0072 0.0038 -0.0357 -0.1324 0.0692 BPADA_6FPDA_unit_2::C38 0.0016 -0.0010 -0.0104 0.0295 -0.0182 -0.1908 BPADA_6FPDA_unit_2::C39 0.0044 -0.0005 0.0019 0.0801 -0.0083 0.0356 BPADA_6FPDA_unit_2::H25 0.0052 -0.0032 -0.0035 0.0952 -0.0592 -0.0636 BPADA_6FPDA_unit_2::C40 -0.0017 0.0066 0.0053 -0.0309 0.1202 0.0976 BPADA_6FPDA_unit_2::H26 -0.0000 -0.0012 -0.0029 -0.0007 -0.0211 -0.0528 BPADA_6FPDA_unit_2::C41 0.0004 0.0061 -0.0012 0.0069 0.1114 -0.0228 BPADA_6FPDA_unit_2::C42 0.0058 -0.0031 -0.0006 0.1056 -0.0559 -0.0107 BPADA_6FPDA_unit_2::H27 -0.0009 0.0011 -0.0025 -0.0165 0.0203 -0.0449 BPADA_6FPDA_unit_2::C43 0.0063 -0.0018 -0.0016 0.1148 -0.0334 -0.0295 BPADA_6FPDA_unit_2::H28 -0.0033 0.0018 -0.0037 -0.0605 0.0323 -0.0672 BPADA_6FPDA_unit_2::C44 0.0020 -0.0041 -0.0050 0.0362 -0.0747 -0.0917 BPADA_6FPDA_unit_2::C45 -0.0033 -0.0093 0.0018 -0.0611 -0.1712 0.0325 BPADA_6FPDA_unit_2::C46 -0.0111 -0.0066 0.0072 -0.2026 -0.1211 0.1310 BPADA_6FPDA_unit_2::F1 -0.0001 0.0073 -0.0069 -0.0014 0.1341 -0.1257 BPADA_6FPDA_unit_2::F2 -0.0065 0.0008 0.0082 -0.1181 0.0139 0.1510 BPADA_6FPDA_unit_2::F3 -0.0003 0.0122 -0.0027 -0.0063 0.2234 -0.0502 BPADA_6FPDA_unit_2::F4 0.0034 -0.0093 0.0011 0.0630 -0.1705 0.0200 BPADA_6FPDA_unit_2::F5 0.0036 -0.0016 0.0021 0.0659 -0.0297 0.0386 BPADA_6FPDA_unit_2::F6 0.0052 0.0002 0.0074 0.0948 0.0039 0.1349 BPADA_6FPDA_unit_2::N3 0.0033 -0.0002 0.0049 0.0604 -0.0031 0.0893 BPADA_6FPDA_unit_3::C1 0.0017 -0.0009 0.0087 0.0310 -0.0167 0.1595 BPADA_6FPDA_unit_3::H1 -0.0052 0.0046 -0.0044 -0.0946 0.0835 -0.0808 BPADA_6FPDA_unit_3::C2 -0.0146 0.0073 -0.0137 -0.2681 0.1331 -0.2513 BPADA_6FPDA_unit_3::C3 0.0044 -0.0074 -0.0026 0.0798 -0.1351 -0.0472 BPADA_6FPDA_unit_3::C4 -0.0122 0.0085 -0.0013 -0.2225 0.1553 -0.0238 BPADA_6FPDA_unit_3::H2 0.0032 -0.0065 0.0013 0.0580 -0.1181 0.0238 BPADA_6FPDA_unit_3::C5 -0.0041 -0.0037 0.0125 -0.0757 -0.0684 0.2296 BPADA_6FPDA_unit_3::C6 0.0066 -0.0053 -0.0010 0.1215 -0.0973 -0.0192 BPADA_6FPDA_unit_3::H3 -0.0051 0.0034 -0.0001 -0.0935 0.0618 -0.0021 BPADA_6FPDA_unit_3::C7 -0.0134 0.0032 -0.0095 -0.2458 0.0594 -0.1731 BPADA_6FPDA_unit_3::C8 0.0010 -0.0130 -0.0037 0.0192 -0.2387 -0.0672 BPADA_6FPDA_unit_3::O1 0.0115 -0.0126 0.0162 0.2113 -0.2305 0.2970 BPADA_6FPDA_unit_3::O2 -0.0083 -0.0137 0.0111 -0.1519 -0.2503 0.2037 BPADA_6FPDA_unit_3::O3 0.0084 0.0041 -0.0093 0.1533 0.0753 -0.1705 BPADA_6FPDA_unit_3::C9 -0.0080 0.0045 -0.0004 -0.1471 0.0831 -0.0068 BPADA_6FPDA_unit_3::H4 0.0051 0.0023 -0.0056 0.0942 0.0423 -0.1020 BPADA_6FPDA_unit_3::C10 -0.0004 -0.0038 0.0006 -0.0072 -0.0702 0.0104 BPADA_6FPDA_unit_3::H5 -0.0054 0.0004 -0.0011 -0.0983 0.0070 -0.0198 BPADA_6FPDA_unit_3::C11 0.0037 0.0012 -0.0005 0.0684 0.0212 -0.0094 BPADA_6FPDA_unit_3::C12 0.0023 0.0056 0.0005 0.0419 0.1034 0.0095 BPADA_6FPDA_unit_3::H6 -0.0037 0.0016 -0.0031 -0.0673 0.0295 -0.0568 BPADA_6FPDA_unit_3::C13 0.0021 0.0013 0.0008 0.0390 0.0234 0.0149 BPADA_6FPDA_unit_3::H7 0.0018 0.0032 -0.0021 0.0337 0.0589 -0.0393 BPADA_6FPDA_unit_3::C14 0.0056 0.0016 0.0015 0.1026 0.0301 0.0270 BPADA_6FPDA_unit_3::C15 -0.0104 0.0058 -0.0031 -0.1899 0.1054 -0.0559 BPADA_6FPDA_unit_3::C16 0.0052 0.0013 -0.0006 0.0958 0.0235 -0.0115 BPADA_6FPDA_unit_3::H8 0.0013 -0.0041 -0.0006 0.0240 -0.0758 -0.0113 BPADA_6FPDA_unit_3::C17 0.0027 0.0024 -0.0017 0.0486 0.0431 -0.0314 BPADA_6FPDA_unit_3::H9 -0.0062 0.0020 0.0018 -0.1130 0.0364 0.0323 BPADA_6FPDA_unit_3::C18 0.0028 0.0025 0.0005 0.0518 0.0464 0.0089 BPADA_6FPDA_unit_3::C19 0.0041 -0.0035 0.0033 0.0755 -0.0636 0.0610 BPADA_6FPDA_unit_3::H10 0.0016 0.0000 0.0028 0.0300 0.0004 0.0513 BPADA_6FPDA_unit_3::C20 0.0008 0.0009 0.0031 0.0138 0.0171 0.0560 BPADA_6FPDA_unit_3::H11 0.0021 0.0048 0.0020 0.0384 0.0880 0.0371 BPADA_6FPDA_unit_3::C21 0.0052 0.0034 -0.0006 0.0958 0.0613 -0.0108 BPADA_6FPDA_unit_3::O4 0.0014 0.0045 0.0044 0.0257 0.0830 0.0805 BPADA_6FPDA_unit_3::C22 0.0159 0.0099 -0.0109 0.2909 0.1816 -0.2002 BPADA_6FPDA_unit_3::H12 0.0047 -0.0071 -0.0033 0.0865 -0.1303 -0.0603 BPADA_6FPDA_unit_3::C23 0.0043 -0.0014 -0.0037 0.0786 -0.0257 -0.0686 BPADA_6FPDA_unit_3::H13 -0.0049 0.0009 0.0116 -0.0902 0.0174 0.2130 BPADA_6FPDA_unit_3::C24 -0.0056 -0.0010 -0.0038 -0.1027 -0.0179 -0.0703 BPADA_6FPDA_unit_3::C25 -0.0078 -0.0015 -0.0016 -0.1435 -0.0275 -0.0296 BPADA_6FPDA_unit_3::H14 0.0069 -0.0053 0.0041 0.1271 -0.0963 0.0755 BPADA_6FPDA_unit_3::C26 -0.0094 0.0016 -0.0215 -0.1714 0.0290 -0.3938 BPADA_6FPDA_unit_3::C27 -0.0022 0.0182 -0.0010 -0.0408 0.3338 -0.0183 BPADA_6FPDA_unit_3::C28 -0.0008 -0.0011 0.0028 -0.0153 -0.0203 0.0507 BPADA_6FPDA_unit_3::C29 0.0009 0.0048 -0.0026 0.0156 0.0883 -0.0483 BPADA_6FPDA_unit_3::C30 0.0026 0.0014 0.0016 0.0481 0.0264 0.0301 BPADA_6FPDA_unit_3::C31 0.0170 -0.0049 -0.0076 0.3116 -0.0893 -0.1385 BPADA_6FPDA_unit_3::N2 -0.0074 -0.0010 -0.0017 -0.1355 -0.0182 -0.0313 BPADA_6FPDA_unit_3::H15 -0.0012 0.0004 -0.0054 -0.0213 0.0069 -0.0988 BPADA_6FPDA_unit_3::H16 0.0034 0.0011 -0.0041 0.0622 0.0210 -0.0757 BPADA_6FPDA_unit_3::H17 0.0038 0.0036 -0.0064 0.0694 0.0661 -0.1174 BPADA_6FPDA_unit_3::H18 0.0061 -0.0016 0.0024 0.1110 -0.0287 0.0443 BPADA_6FPDA_unit_3::H19 0.0033 0.0001 -0.0014 0.0610 0.0023 -0.0260 BPADA_6FPDA_unit_3::H20 0.0048 -0.0003 0.0021 0.0880 -0.0058 0.0387 BPADA_6FPDA_unit_3::O5 0.0004 0.0064 0.0076 0.0072 0.1173 0.1386 BPADA_6FPDA_unit_3::O6 -0.0034 -0.0061 -0.0072 -0.0630 -0.1108 -0.1324 BPADA_6FPDA_unit_3::C32 -0.0037 -0.0102 -0.0096 -0.0677 -0.1863 -0.1756 BPADA_6FPDA_unit_3::H21 -0.0075 0.0092 -0.0052 -0.1378 0.1681 -0.0954 BPADA_6FPDA_unit_3::C33 0.0046 -0.0068 -0.0092 0.0846 -0.1237 -0.1692 BPADA_6FPDA_unit_3::H22 -0.0100 0.0181 0.0019 -0.1834 0.3310 0.0355 BPADA_6FPDA_unit_3::C34 -0.0014 0.0049 -0.0054 -0.0248 0.0900 -0.0980 BPADA_6FPDA_unit_3::C35 0.0180 0.0126 -0.0000 0.3286 0.2309 -0.0002 BPADA_6FPDA_unit_3::H23 -0.0174 0.0058 0.0032 -0.3177 0.1069 0.0586 BPADA_6FPDA_unit_3::C36 0.0121 0.0194 0.0054 0.2224 0.3547 0.0981 BPADA_6FPDA_unit_3::H24 -0.0026 0.0071 -0.0016 -0.0480 0.1294 -0.0290 BPADA_6FPDA_unit_3::C37 -0.0053 0.0002 -0.0013 -0.0976 0.0038 -0.0239 BPADA_6FPDA_unit_3::C38 -0.0048 -0.0074 0.0036 -0.0882 -0.1347 0.0653 BPADA_6FPDA_unit_3::C39 -0.0036 0.0061 -0.0032 -0.0653 0.1114 -0.0586 BPADA_6FPDA_unit_3::H25 -0.0047 0.0027 -0.0007 -0.0859 0.0498 -0.0126 BPADA_6FPDA_unit_3::C40 -0.0003 0.0005 -0.0025 -0.0054 0.0091 -0.0463 BPADA_6FPDA_unit_3::H26 -0.0037 0.0003 -0.0032 -0.0682 0.0058 -0.0585 BPADA_6FPDA_unit_3::C41 -0.0013 -0.0015 -0.0011 -0.0238 -0.0283 -0.0193 BPADA_6FPDA_unit_3::C42 -0.0049 0.0044 -0.0014 -0.0899 0.0801 -0.0256 BPADA_6FPDA_unit_3::H27 -0.0063 0.0073 -0.0050 -0.1151 0.1341 -0.0912 BPADA_6FPDA_unit_3::C43 -0.0045 0.0050 -0.0018 -0.0831 0.0924 -0.0338 BPADA_6FPDA_unit_3::H28 -0.0008 -0.0030 0.0020 -0.0153 -0.0552 0.0372 BPADA_6FPDA_unit_3::C44 0.0029 -0.0016 -0.0020 0.0525 -0.0285 -0.0366 BPADA_6FPDA_unit_3::C45 -0.0083 -0.0016 0.0004 -0.1522 -0.0285 0.0072 BPADA_6FPDA_unit_3::C46 0.0067 0.0138 -0.0001 0.1233 0.2518 -0.0017 BPADA_6FPDA_unit_3::F1 -0.0013 0.0033 0.0017 -0.0230 0.0598 0.0305 BPADA_6FPDA_unit_3::F2 -0.0033 -0.0062 0.0044 -0.0599 -0.1129 0.0812 BPADA_6FPDA_unit_3::F3 -0.0009 -0.0048 -0.0017 -0.0170 -0.0875 -0.0304 BPADA_6FPDA_unit_3::F4 -0.0074 -0.0021 -0.0060 -0.1355 -0.0382 -0.1089 BPADA_6FPDA_unit_3::F5 0.0004 0.0073 -0.0007 0.0064 0.1330 -0.0136 BPADA_6FPDA_unit_3::F6 0.0077 -0.0012 0.0031 0.1415 -0.0226 0.0562 BPADA_6FPDA_unit_3::N3 -0.0095 0.0017 -0.0032 -0.1741 0.0304 -0.0580 BPADA_6FPDA_unit_4::C1 -0.0033 -0.0072 0.0039 -0.0611 -0.1318 0.0713 BPADA_6FPDA_unit_4::H1 -0.0067 -0.0042 0.0081 -0.1226 -0.0774 0.1481 BPADA_6FPDA_unit_4::C2 -0.0079 0.0042 0.0088 -0.1450 0.0763 0.1612 BPADA_6FPDA_unit_4::C3 -0.0039 0.0033 0.0043 -0.0708 0.0612 0.0787 BPADA_6FPDA_unit_4::C4 -0.0017 -0.0011 0.0017 -0.0307 -0.0210 0.0309 BPADA_6FPDA_unit_4::H2 -0.0052 -0.0017 0.0028 -0.0947 -0.0310 0.0510 BPADA_6FPDA_unit_4::C5 -0.0050 -0.0022 0.0034 -0.0911 -0.0410 0.0623 BPADA_6FPDA_unit_4::C6 -0.0001 -0.0008 0.0071 -0.0025 -0.0145 0.1296 BPADA_6FPDA_unit_4::H3 -0.0029 -0.0029 0.0063 -0.0538 -0.0537 0.1150 BPADA_6FPDA_unit_4::C7 -0.0170 -0.0050 0.0153 -0.3119 -0.0909 0.2795 BPADA_6FPDA_unit_4::C8 -0.0071 0.0046 0.0005 -0.1306 0.0851 0.0093 BPADA_6FPDA_unit_4::O1 0.0113 0.0034 -0.0052 0.2067 0.0614 -0.0959 BPADA_6FPDA_unit_4::O2 -0.0034 -0.0104 0.0004 -0.0625 -0.1897 0.0066 BPADA_6FPDA_unit_4::O3 -0.0052 -0.0037 -0.0002 -0.0951 -0.0677 -0.0038 BPADA_6FPDA_unit_4::C9 -0.0036 0.0015 -0.0003 -0.0659 0.0272 -0.0057 BPADA_6FPDA_unit_4::H4 0.0002 -0.0057 0.0008 0.0034 -0.1036 0.0142 BPADA_6FPDA_unit_4::C10 0.0009 -0.0043 0.0008 0.0160 -0.0787 0.0141 BPADA_6FPDA_unit_4::H5 0.0000 -0.0011 -0.0020 0.0004 -0.0199 -0.0358 BPADA_6FPDA_unit_4::C11 -0.0001 0.0051 -0.0032 -0.0025 0.0932 -0.0583 BPADA_6FPDA_unit_4::C12 -0.0037 -0.0017 -0.0010 -0.0681 -0.0311 -0.0186 BPADA_6FPDA_unit_4::H6 -0.0065 -0.0010 -0.0041 -0.1188 -0.0179 -0.0755 BPADA_6FPDA_unit_4::C13 0.0014 0.0034 -0.0016 0.0258 0.0629 -0.0293 BPADA_6FPDA_unit_4::H7 0.0008 0.0022 -0.0000 0.0154 0.0396 -0.0006 BPADA_6FPDA_unit_4::C14 0.0026 -0.0017 -0.0004 0.0477 -0.0309 -0.0071 BPADA_6FPDA_unit_4::C15 0.0023 -0.0017 -0.0021 0.0412 -0.0302 -0.0384 BPADA_6FPDA_unit_4::C16 -0.0016 0.0043 0.0031 -0.0297 0.0786 0.0565 BPADA_6FPDA_unit_4::H8 0.0001 0.0003 0.0015 0.0022 0.0048 0.0280 BPADA_6FPDA_unit_4::C17 -0.0014 -0.0004 -0.0032 -0.0257 -0.0078 -0.0581 BPADA_6FPDA_unit_4::H9 -0.0013 0.0034 -0.0023 -0.0231 0.0629 -0.0425 BPADA_6FPDA_unit_4::C18 -0.0028 0.0003 -0.0004 -0.0507 0.0056 -0.0074 BPADA_6FPDA_unit_4::C19 0.0036 0.0000 -0.0003 0.0658 0.0007 -0.0046 BPADA_6FPDA_unit_4::H10 -0.0014 0.0019 -0.0025 -0.0262 0.0339 -0.0459 BPADA_6FPDA_unit_4::C20 0.0008 -0.0005 -0.0018 0.0153 -0.0086 -0.0335 BPADA_6FPDA_unit_4::H11 0.0000 -0.0015 -0.0000 0.0007 -0.0268 -0.0008 BPADA_6FPDA_unit_4::C21 0.0005 -0.0035 -0.0030 0.0100 -0.0645 -0.0557 BPADA_6FPDA_unit_4::O4 0.0028 0.0054 0.0020 0.0504 0.0987 0.0360 BPADA_6FPDA_unit_4::C22 0.0009 -0.0005 -0.0019 0.0163 -0.0090 -0.0351 BPADA_6FPDA_unit_4::H12 0.0010 0.0012 -0.0027 0.0179 0.0224 -0.0487 BPADA_6FPDA_unit_4::C23 0.0063 -0.0023 0.0014 0.1156 -0.0419 0.0261 BPADA_6FPDA_unit_4::H13 0.0045 -0.0019 0.0008 0.0818 -0.0349 0.0148 BPADA_6FPDA_unit_4::C24 -0.0021 -0.0018 -0.0016 -0.0387 -0.0324 -0.0299 BPADA_6FPDA_unit_4::C25 -0.0000 0.0006 -0.0030 -0.0009 0.0103 -0.0543 BPADA_6FPDA_unit_4::H14 -0.0019 0.0055 -0.0024 -0.0354 0.1000 -0.0433 BPADA_6FPDA_unit_4::C26 0.0030 0.0007 -0.0047 0.0547 0.0122 -0.0860 BPADA_6FPDA_unit_4::C27 -0.0009 0.0012 0.0028 -0.0160 0.0227 0.0505 BPADA_6FPDA_unit_4::C28 0.0023 0.0003 -0.0007 0.0428 0.0061 -0.0133 BPADA_6FPDA_unit_4::C29 0.0019 0.0032 -0.0047 0.0354 0.0590 -0.0853 BPADA_6FPDA_unit_4::C30 -0.0024 0.0016 0.0052 -0.0433 0.0300 0.0961 BPADA_6FPDA_unit_4::C31 0.0295 0.0226 -0.0097 0.5405 0.4130 -0.1781 BPADA_6FPDA_unit_4::N2 -0.0016 -0.0010 -0.0059 -0.0299 -0.0176 -0.1084 BPADA_6FPDA_unit_4::H15 0.0006 0.0022 -0.0025 0.0110 0.0404 -0.0463 BPADA_6FPDA_unit_4::H16 -0.0011 0.0034 0.0019 -0.0198 0.0624 0.0357 BPADA_6FPDA_unit_4::H17 0.0053 -0.0003 -0.0007 0.0971 -0.0055 -0.0130 BPADA_6FPDA_unit_4::H18 -0.0002 0.0045 0.0004 -0.0045 0.0824 0.0065 BPADA_6FPDA_unit_4::H19 0.0035 0.0027 -0.0051 0.0638 0.0493 -0.0937 BPADA_6FPDA_unit_4::H20 -0.0013 0.0015 -0.0005 -0.0245 0.0268 -0.0098 BPADA_6FPDA_unit_4::O5 -0.0246 -0.0040 0.0099 -0.4507 -0.0733 0.1821 BPADA_6FPDA_unit_4::O6 0.0007 0.0047 -0.0029 0.0135 0.0855 -0.0530 BPADA_6FPDA_unit_4::C32 0.0044 0.0015 0.0100 0.0800 0.0266 0.1834 BPADA_6FPDA_unit_4::H21 0.0026 -0.0079 0.0030 0.0479 -0.1443 0.0548 BPADA_6FPDA_unit_4::C33 0.0082 0.0020 -0.0016 0.1508 0.0361 -0.0284 BPADA_6FPDA_unit_4::H22 -0.0072 0.0001 0.0049 -0.1311 0.0022 0.0892 BPADA_6FPDA_unit_4::C34 -0.0003 -0.0007 0.0128 -0.0051 -0.0131 0.2338 BPADA_6FPDA_unit_4::C35 0.0053 -0.0039 0.0040 0.0977 -0.0706 0.0731 BPADA_6FPDA_unit_4::H23 0.0045 0.0078 -0.0003 0.0818 0.1429 -0.0064 BPADA_6FPDA_unit_4::C36 0.0011 -0.0037 0.0045 0.0195 -0.0685 0.0819 BPADA_6FPDA_unit_4::H24 0.0015 0.0021 -0.0006 0.0276 0.0387 -0.0111 BPADA_6FPDA_unit_4::C37 0.0017 0.0027 0.0017 0.0304 0.0502 0.0313 BPADA_6FPDA_unit_4::C38 -0.0055 -0.0120 -0.0026 -0.0999 -0.2204 -0.0479 BPADA_6FPDA_unit_4::C39 0.0023 0.0098 0.0021 0.0412 0.1801 0.0382 BPADA_6FPDA_unit_4::H25 -0.0026 0.0012 -0.0039 -0.0483 0.0215 -0.0705 BPADA_6FPDA_unit_4::C40 -0.0005 0.0087 0.0103 -0.0088 0.1597 0.1883 BPADA_6FPDA_unit_4::H26 0.0038 -0.0052 0.0035 0.0693 -0.0958 0.0641 BPADA_6FPDA_unit_4::C41 0.0037 0.0013 0.0098 0.0671 0.0241 0.1797 BPADA_6FPDA_unit_4::C42 0.0083 -0.0018 0.0032 0.1521 -0.0338 0.0585 BPADA_6FPDA_unit_4::H27 -0.0043 0.0025 0.0077 -0.0790 0.0465 0.1417 BPADA_6FPDA_unit_4::C43 0.0051 -0.0001 0.0017 0.0941 -0.0026 0.0309 BPADA_6FPDA_unit_4::H28 -0.0031 0.0012 0.0013 -0.0565 0.0219 0.0231 BPADA_6FPDA_unit_4::C44 -0.0019 0.0057 0.0023 -0.0357 0.1041 0.0417 BPADA_6FPDA_unit_4::C45 0.0093 -0.0002 -0.0025 0.1700 -0.0034 -0.0462 BPADA_6FPDA_unit_4::C46 0.0023 0.0006 -0.0048 0.0417 0.0116 -0.0872 BPADA_6FPDA_unit_4::F1 -0.0031 -0.0005 -0.0040 -0.0567 -0.0090 -0.0730 BPADA_6FPDA_unit_4::F2 -0.0043 0.0017 0.0003 -0.0791 0.0307 0.0047 BPADA_6FPDA_unit_4::F3 -0.0122 -0.0001 -0.0022 -0.2236 -0.0019 -0.0397 BPADA_6FPDA_unit_4::F4 0.0023 0.0035 -0.0061 0.0424 0.0648 -0.1115 BPADA_6FPDA_unit_4::F5 0.0008 0.0013 -0.0058 0.0149 0.0242 -0.1058 BPADA_6FPDA_unit_4::F6 -0.0052 0.0027 0.0013 -0.0952 0.0494 0.0233 BPADA_6FPDA_unit_4::N3 0.0031 0.0015 0.0029 0.0562 0.0282 0.0537 BPADA_6FPDA_unit_5::C1 -0.0003 0.0062 0.0072 -0.0063 0.1136 0.1315 BPADA_6FPDA_unit_5::H1 0.0058 -0.0017 0.0031 0.1063 -0.0310 0.0573 BPADA_6FPDA_unit_5::C2 0.0031 0.0008 -0.0026 0.0573 0.0148 -0.0477 BPADA_6FPDA_unit_5::C3 0.0015 0.0013 0.0060 0.0277 0.0234 0.1094 BPADA_6FPDA_unit_5::C4 -0.0030 0.0038 0.0030 -0.0554 0.0689 0.0558 BPADA_6FPDA_unit_5::H2 0.0011 -0.0055 0.0053 0.0203 -0.1014 0.0971 BPADA_6FPDA_unit_5::C5 0.0054 -0.0059 0.0013 0.0987 -0.1080 0.0233 BPADA_6FPDA_unit_5::C6 0.0024 -0.0038 0.0053 0.0445 -0.0704 0.0973 BPADA_6FPDA_unit_5::H3 0.0035 0.0005 0.0055 0.0636 0.0096 0.1014 BPADA_6FPDA_unit_5::C7 -0.0031 0.0186 -0.0053 -0.0560 0.3404 -0.0961 BPADA_6FPDA_unit_5::C8 0.0004 -0.0010 0.0142 0.0077 -0.0186 0.2592 BPADA_6FPDA_unit_5::O1 0.0044 -0.0120 0.0180 0.0814 -0.2201 0.3295 BPADA_6FPDA_unit_5::O2 -0.0023 -0.0014 -0.0002 -0.0416 -0.0247 -0.0036 BPADA_6FPDA_unit_5::O3 -0.0003 -0.0021 0.0017 -0.0050 -0.0392 0.0303 BPADA_6FPDA_unit_5::C9 -0.0034 -0.0003 0.0027 -0.0618 -0.0062 0.0499 BPADA_6FPDA_unit_5::H4 -0.0034 -0.0049 -0.0035 -0.0627 -0.0896 -0.0637 BPADA_6FPDA_unit_5::C10 -0.0017 0.0005 -0.0002 -0.0309 0.0093 -0.0032 BPADA_6FPDA_unit_5::H5 -0.0063 -0.0018 0.0018 -0.1155 -0.0338 0.0323 BPADA_6FPDA_unit_5::C11 0.0007 -0.0010 -0.0020 0.0121 -0.0185 -0.0366 BPADA_6FPDA_unit_5::C12 -0.0007 0.0004 0.0077 -0.0130 0.0073 0.1401 BPADA_6FPDA_unit_5::H6 0.0011 0.0009 0.0046 0.0197 0.0160 0.0844 BPADA_6FPDA_unit_5::C13 -0.0014 -0.0034 0.0044 -0.0259 -0.0631 0.0804 BPADA_6FPDA_unit_5::H7 0.0011 -0.0009 0.0026 0.0205 -0.0166 0.0474 BPADA_6FPDA_unit_5::C14 -0.0034 -0.0022 -0.0020 -0.0623 -0.0409 -0.0374 BPADA_6FPDA_unit_5::C15 -0.0015 -0.0023 0.0012 -0.0279 -0.0415 0.0215 BPADA_6FPDA_unit_5::C16 0.0024 -0.0027 -0.0007 0.0447 -0.0500 -0.0132 BPADA_6FPDA_unit_5::H8 -0.0017 0.0015 0.0001 -0.0313 0.0272 0.0019 BPADA_6FPDA_unit_5::C17 -0.0002 -0.0021 -0.0015 -0.0027 -0.0391 -0.0280 BPADA_6FPDA_unit_5::H9 0.0007 -0.0003 -0.0031 0.0133 -0.0053 -0.0563 BPADA_6FPDA_unit_5::C18 0.0007 0.0012 -0.0002 0.0126 0.0213 -0.0032 BPADA_6FPDA_unit_5::C19 0.0035 -0.0010 0.0008 0.0636 -0.0174 0.0142 BPADA_6FPDA_unit_5::H10 -0.0024 0.0017 -0.0031 -0.0447 0.0313 -0.0559 BPADA_6FPDA_unit_5::C20 -0.0006 0.0000 0.0005 -0.0105 0.0006 0.0083 BPADA_6FPDA_unit_5::H11 -0.0022 -0.0006 -0.0020 -0.0411 -0.0117 -0.0361 BPADA_6FPDA_unit_5::C21 0.0014 -0.0018 -0.0003 0.0254 -0.0338 -0.0063 BPADA_6FPDA_unit_5::O4 0.0013 -0.0002 0.0010 0.0240 -0.0035 0.0188 BPADA_6FPDA_unit_5::C22 0.0080 -0.0077 0.0072 0.1464 -0.1409 0.1314 BPADA_6FPDA_unit_5::H12 0.0001 0.0017 0.0074 0.0027 0.0309 0.1348 BPADA_6FPDA_unit_5::C23 0.0008 -0.0096 -0.0016 0.0152 -0.1752 -0.0296 BPADA_6FPDA_unit_5::H13 -0.0090 -0.0091 0.0027 -0.1654 -0.1666 0.0497 BPADA_6FPDA_unit_5::C24 -0.0081 0.0036 -0.0010 -0.1474 0.0655 -0.0174 BPADA_6FPDA_unit_5::C25 -0.0064 0.0096 0.0003 -0.1163 0.1749 0.0058 BPADA_6FPDA_unit_5::H14 0.0003 0.0006 0.0004 0.0058 0.0106 0.0065 BPADA_6FPDA_unit_5::C26 0.0044 -0.0050 0.0046 0.0797 -0.0923 0.0836 BPADA_6FPDA_unit_5::C27 0.0030 0.0019 0.0014 0.0555 0.0346 0.0264 BPADA_6FPDA_unit_5::C28 -0.0022 -0.0038 -0.0020 -0.0412 -0.0694 -0.0361 BPADA_6FPDA_unit_5::C29 -0.0002 -0.0022 -0.0014 -0.0043 -0.0400 -0.0255 BPADA_6FPDA_unit_5::C30 -0.0104 0.0046 -0.0023 -0.1906 0.0851 -0.0420 BPADA_6FPDA_unit_5::C31 0.0064 0.0073 0.0395 0.1181 0.1327 0.7238 BPADA_6FPDA_unit_5::N2 -0.0177 0.0045 -0.0194 -0.3232 0.0831 -0.3548 BPADA_6FPDA_unit_5::H15 -0.0030 -0.0013 -0.0009 -0.0556 -0.0245 -0.0167 BPADA_6FPDA_unit_5::H16 -0.0003 -0.0017 -0.0016 -0.0064 -0.0309 -0.0293 BPADA_6FPDA_unit_5::H17 0.0020 -0.0028 -0.0054 0.0359 -0.0518 -0.0982 BPADA_6FPDA_unit_5::H18 0.0024 -0.0023 0.0025 0.0436 -0.0425 0.0461 BPADA_6FPDA_unit_5::H19 -0.0046 -0.0034 0.0019 -0.0850 -0.0621 0.0341 BPADA_6FPDA_unit_5::H20 0.0026 -0.0011 -0.0032 0.0479 -0.0205 -0.0587 BPADA_6FPDA_unit_5::O5 -0.0044 -0.0129 -0.0177 -0.0799 -0.2358 -0.3238 BPADA_6FPDA_unit_5::O6 0.0132 -0.0029 0.0217 0.2419 -0.0531 0.3980 BPADA_6FPDA_unit_5::C32 0.0145 0.0112 0.0032 0.2649 0.2057 0.0581 BPADA_6FPDA_unit_5::H21 -0.0028 0.0062 0.0035 -0.0514 0.1143 0.0647 BPADA_6FPDA_unit_5::C33 -0.0099 0.0005 -0.0063 -0.1818 0.0098 -0.1150 BPADA_6FPDA_unit_5::H22 0.0018 0.0100 -0.0057 0.0329 0.1832 -0.1052 BPADA_6FPDA_unit_5::C34 0.0201 -0.0016 0.0244 0.3689 -0.0289 0.4459 BPADA_6FPDA_unit_5::C35 -0.0160 -0.0052 -0.0052 -0.2922 -0.0951 -0.0960 BPADA_6FPDA_unit_5::H23 0.0111 0.0049 -0.0068 0.2026 0.0890 -0.1254 BPADA_6FPDA_unit_5::C36 0.0136 -0.0127 0.0014 0.2493 -0.2332 0.0263 BPADA_6FPDA_unit_5::H24 0.0006 -0.0029 -0.0032 0.0116 -0.0529 -0.0585 BPADA_6FPDA_unit_5::C37 0.0091 0.0008 0.0059 0.1659 0.0146 0.1089 BPADA_6FPDA_unit_5::C38 -0.0113 0.0190 -0.0117 -0.2066 0.3478 -0.2151 BPADA_6FPDA_unit_5::C39 0.0074 0.0042 -0.0043 0.1351 0.0776 -0.0778 BPADA_6FPDA_unit_5::H25 0.0139 0.0035 -0.0087 0.2550 0.0640 -0.1596 BPADA_6FPDA_unit_5::C40 -0.0020 0.0081 0.0069 -0.0375 0.1476 0.1256 BPADA_6FPDA_unit_5::H26 0.0030 -0.0033 -0.0128 0.0557 -0.0603 -0.2342 BPADA_6FPDA_unit_5::C41 -0.0035 0.0012 -0.0054 -0.0648 0.0217 -0.0993 BPADA_6FPDA_unit_5::C42 -0.0022 -0.0019 0.0015 -0.0401 -0.0349 0.0266 BPADA_6FPDA_unit_5::H27 -0.0006 -0.0075 0.0073 -0.0116 -0.1379 0.1334 BPADA_6FPDA_unit_5::C43 0.0013 -0.0018 0.0055 0.0244 -0.0332 0.0999 BPADA_6FPDA_unit_5::H28 -0.0112 0.0103 -0.0037 -0.2048 0.1886 -0.0676 BPADA_6FPDA_unit_5::C44 -0.0033 -0.0073 -0.0099 -0.0596 -0.1342 -0.1804 BPADA_6FPDA_unit_5::C45 -0.0070 0.0043 -0.0131 -0.1289 0.0790 -0.2394 BPADA_6FPDA_unit_5::C46 -0.0105 0.0143 -0.0058 -0.1927 0.2609 -0.1057 BPADA_6FPDA_unit_5::F1 -0.0069 0.0002 -0.0029 -0.1266 0.0041 -0.0531 BPADA_6FPDA_unit_5::F2 0.0104 -0.0042 -0.0006 0.1899 -0.0771 -0.0102 BPADA_6FPDA_unit_5::F3 0.0029 -0.0007 -0.0018 0.0534 -0.0132 -0.0329 BPADA_6FPDA_unit_5::F4 -0.0026 0.0082 0.0042 -0.0471 0.1493 0.0766 BPADA_6FPDA_unit_5::F5 0.0017 0.0040 -0.0113 0.0312 0.0729 -0.2067 BPADA_6FPDA_unit_5::F6 -0.0066 -0.0200 0.0004 -0.1203 -0.3661 0.0077 BPADA_6FPDA_unit_5::N3 0.0006 -0.0020 -0.0166 0.0110 -0.0371 -0.3030 BPADA_6FPDA_unit_6::C1 0.0039 0.0013 -0.0019 0.0714 0.0230 -0.0339 BPADA_6FPDA_unit_6::H1 -0.0022 -0.0016 0.0073 -0.0405 -0.0289 0.1336 BPADA_6FPDA_unit_6::C2 -0.0010 0.0096 0.0058 -0.0177 0.1757 0.1069 BPADA_6FPDA_unit_6::C3 0.0007 0.0028 0.0041 0.0128 0.0510 0.0757 BPADA_6FPDA_unit_6::C4 0.0025 -0.0001 -0.0059 0.0454 -0.0021 -0.1085 BPADA_6FPDA_unit_6::H2 -0.0040 0.0036 0.0004 -0.0734 0.0660 0.0077 BPADA_6FPDA_unit_6::C5 0.0089 -0.0031 0.0065 0.1633 -0.0562 0.1185 BPADA_6FPDA_unit_6::C6 0.0001 0.0013 0.0016 0.0023 0.0244 0.0285 BPADA_6FPDA_unit_6::H3 -0.0045 -0.0045 0.0049 -0.0833 -0.0818 0.0901 BPADA_6FPDA_unit_6::C7 0.0114 0.0006 -0.0128 0.2090 0.0106 -0.2334 BPADA_6FPDA_unit_6::C8 -0.0112 0.0030 -0.0065 -0.2044 0.0550 -0.1194 BPADA_6FPDA_unit_6::O1 -0.0160 0.0058 0.0144 -0.2928 0.1055 0.2640 BPADA_6FPDA_unit_6::O2 0.0108 -0.0008 0.0016 0.1978 -0.0144 0.0302 BPADA_6FPDA_unit_6::O3 -0.0014 0.0109 -0.0052 -0.0264 0.2002 -0.0952 BPADA_6FPDA_unit_6::C9 -0.0050 -0.0079 -0.0002 -0.0906 -0.1445 -0.0042 BPADA_6FPDA_unit_6::H4 0.0049 -0.0002 -0.0047 0.0892 -0.0030 -0.0857 BPADA_6FPDA_unit_6::C10 0.0008 -0.0073 0.0026 0.0144 -0.1344 0.0478 BPADA_6FPDA_unit_6::H5 0.0014 0.0011 -0.0005 0.0255 0.0208 -0.0090 BPADA_6FPDA_unit_6::C11 0.0023 -0.0022 -0.0036 0.0418 -0.0406 -0.0659 BPADA_6FPDA_unit_6::C12 -0.0039 -0.0053 -0.0032 -0.0717 -0.0977 -0.0589 BPADA_6FPDA_unit_6::H6 -0.0034 -0.0004 0.0024 -0.0623 -0.0079 0.0432 BPADA_6FPDA_unit_6::C13 -0.0015 0.0025 -0.0083 -0.0272 0.0458 -0.1525 BPADA_6FPDA_unit_6::H7 -0.0015 0.0034 -0.0000 -0.0270 0.0631 -0.0005 BPADA_6FPDA_unit_6::C14 0.0011 0.0008 -0.0089 0.0196 0.0144 -0.1636 BPADA_6FPDA_unit_6::C15 -0.0013 -0.0026 -0.0040 -0.0235 -0.0482 -0.0725 BPADA_6FPDA_unit_6::C16 0.0020 0.0005 -0.0003 0.0374 0.0084 -0.0054 BPADA_6FPDA_unit_6::H8 -0.0001 -0.0008 0.0002 -0.0023 -0.0144 0.0044 BPADA_6FPDA_unit_6::C17 0.0035 -0.0031 0.0007 0.0648 -0.0567 0.0127 BPADA_6FPDA_unit_6::H9 -0.0012 -0.0038 -0.0009 -0.0219 -0.0687 -0.0167 BPADA_6FPDA_unit_6::C18 0.0049 -0.0013 -0.0010 0.0905 -0.0239 -0.0180 BPADA_6FPDA_unit_6::C19 0.0047 -0.0014 -0.0017 0.0856 -0.0260 -0.0320 BPADA_6FPDA_unit_6::H10 0.0038 -0.0011 -0.0020 0.0692 -0.0201 -0.0361 BPADA_6FPDA_unit_6::C20 0.0032 -0.0020 0.0016 0.0594 -0.0358 0.0285 BPADA_6FPDA_unit_6::H11 0.0011 0.0002 -0.0000 0.0202 0.0036 -0.0006 BPADA_6FPDA_unit_6::C21 0.0043 -0.0026 0.0001 0.0796 -0.0477 0.0009 BPADA_6FPDA_unit_6::O4 -0.0002 -0.0093 -0.0067 -0.0030 -0.1694 -0.1221 BPADA_6FPDA_unit_6::C22 -0.0058 0.0074 0.0031 -0.1068 0.1347 0.0568 BPADA_6FPDA_unit_6::H12 -0.0013 -0.0094 -0.0007 -0.0240 -0.1729 -0.0135 BPADA_6FPDA_unit_6::C23 0.0026 0.0010 -0.0034 0.0482 0.0186 -0.0629 BPADA_6FPDA_unit_6::H13 0.0048 -0.0051 -0.0044 0.0882 -0.0934 -0.0803 BPADA_6FPDA_unit_6::C24 -0.0046 0.0002 0.0010 -0.0851 0.0037 0.0175 BPADA_6FPDA_unit_6::C25 -0.0066 -0.0003 -0.0002 -0.1202 -0.0052 -0.0033 BPADA_6FPDA_unit_6::H14 0.0034 -0.0021 -0.0117 0.0627 -0.0392 -0.2148 BPADA_6FPDA_unit_6::C26 -0.0046 -0.0056 -0.0023 -0.0841 -0.1025 -0.0423 BPADA_6FPDA_unit_6::C27 0.0006 -0.0093 -0.0093 0.0114 -0.1710 -0.1694 BPADA_6FPDA_unit_6::C28 -0.0009 -0.0011 -0.0012 -0.0163 -0.0200 -0.0213 BPADA_6FPDA_unit_6::C29 0.0025 -0.0053 -0.0049 0.0449 -0.0974 -0.0905 BPADA_6FPDA_unit_6::C30 -0.0122 0.0074 0.0072 -0.2237 0.1364 0.1321 BPADA_6FPDA_unit_6::C31 -0.0087 0.0017 0.0058 -0.1588 0.0304 0.1054 BPADA_6FPDA_unit_6::N2 0.0041 -0.0003 -0.0019 0.0759 -0.0061 -0.0354 BPADA_6FPDA_unit_6::H15 0.0056 0.0007 -0.0027 0.1025 0.0131 -0.0497 BPADA_6FPDA_unit_6::H16 -0.0005 -0.0001 -0.0033 -0.0100 -0.0021 -0.0599 BPADA_6FPDA_unit_6::H17 0.0019 -0.0013 -0.0054 0.0345 -0.0239 -0.0984 BPADA_6FPDA_unit_6::H18 0.0021 0.0000 -0.0035 0.0389 0.0006 -0.0638 BPADA_6FPDA_unit_6::H19 0.0030 -0.0014 -0.0037 0.0552 -0.0251 -0.0677 BPADA_6FPDA_unit_6::H20 0.0030 0.0009 -0.0031 0.0540 0.0164 -0.0560 BPADA_6FPDA_unit_6::O5 0.0015 -0.0035 -0.0130 0.0281 -0.0647 -0.2385 BPADA_6FPDA_unit_6::O6 0.0015 0.0020 -0.0013 0.0281 0.0363 -0.0246 BPADA_6FPDA_unit_6::C32 -0.0171 -0.0032 0.0032 -0.3134 -0.0581 0.0579 BPADA_6FPDA_unit_6::H21 -0.0003 0.0061 -0.0034 -0.0064 0.1112 -0.0624 BPADA_6FPDA_unit_6::C33 -0.0135 -0.0115 0.0081 -0.2465 -0.2106 0.1474 BPADA_6FPDA_unit_6::H22 -0.0008 0.0068 -0.0013 -0.0151 0.1242 -0.0236 BPADA_6FPDA_unit_6::C34 -0.0039 -0.0063 -0.0020 -0.0721 -0.1145 -0.0368 BPADA_6FPDA_unit_6::C35 -0.0050 -0.0159 -0.0078 -0.0907 -0.2905 -0.1420 BPADA_6FPDA_unit_6::H23 0.0054 0.0199 0.0017 0.0994 0.3645 0.0315 BPADA_6FPDA_unit_6::C36 0.0069 -0.0300 -0.0092 0.1265 -0.5487 -0.1687 BPADA_6FPDA_unit_6::H24 0.0039 -0.0070 -0.0028 0.0710 -0.1285 -0.0511 BPADA_6FPDA_unit_6::C37 0.0074 -0.0043 -0.0004 0.1360 -0.0796 -0.0079 BPADA_6FPDA_unit_6::C38 0.0184 -0.0043 -0.0060 0.3377 -0.0794 -0.1094 BPADA_6FPDA_unit_6::C39 0.0042 -0.0087 0.0083 0.0776 -0.1589 0.1524 BPADA_6FPDA_unit_6::H25 -0.0022 0.0006 -0.0074 -0.0397 0.0106 -0.1359 BPADA_6FPDA_unit_6::C40 0.0065 0.0076 0.0048 0.1195 0.1399 0.0877 BPADA_6FPDA_unit_6::H26 -0.0042 -0.0078 0.0020 -0.0776 -0.1437 0.0373 BPADA_6FPDA_unit_6::C41 0.0097 0.0082 0.0151 0.1772 0.1507 0.2757 BPADA_6FPDA_unit_6::C42 -0.0019 -0.0031 0.0035 -0.0350 -0.0575 0.0642 BPADA_6FPDA_unit_6::H27 0.0003 -0.0133 -0.0013 0.0061 -0.2428 -0.0231 BPADA_6FPDA_unit_6::C43 0.0091 0.0081 0.0105 0.1667 0.1476 0.1923 BPADA_6FPDA_unit_6::H28 -0.0078 -0.0168 -0.0005 -0.1432 -0.3084 -0.0092 BPADA_6FPDA_unit_6::C44 -0.0057 -0.0000 -0.0063 -0.1047 -0.0003 -0.1149 BPADA_6FPDA_unit_6::C45 -0.0013 -0.0174 -0.0093 -0.0231 -0.3186 -0.1698 BPADA_6FPDA_unit_6::C46 -0.0103 -0.0364 0.0235 -0.1880 -0.6667 0.4304 BPADA_6FPDA_unit_6::F1 0.0056 0.0230 -0.0091 0.1023 0.4205 -0.1671 BPADA_6FPDA_unit_6::F2 -0.0157 0.0056 -0.0060 -0.2875 0.1021 -0.1092 BPADA_6FPDA_unit_6::F3 -0.0100 0.0024 0.0028 -0.1829 0.0442 0.0511 BPADA_6FPDA_unit_6::F4 0.0029 -0.0076 0.0016 0.0529 -0.1387 0.0294 BPADA_6FPDA_unit_6::F5 0.0122 -0.0004 0.0037 0.2238 -0.0076 0.0686 BPADA_6FPDA_unit_6::F6 -0.0017 0.0201 -0.0165 -0.0319 0.3672 -0.3016 BPADA_6FPDA_unit_6::N3 0.0160 -0.0056 0.0002 0.2925 -0.1023 0.0035 H_head -0.0008 -0.0041 0.0018 -0.0152 -0.0744 0.0330 H_tail 0.0071 -0.0032 -0.0036 0.1293 -0.0587 -0.0663 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 1.277 2.881 0.024 4.181 BPADA_6FPDA_unit_1::O6 1.279 2.892 0.024 4.194 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 3.729 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 5.224 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 0.659 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 0.115 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 3.729 0.011 5.224 BPADA_6FPDA_unit_2::F3 1.485 3.737 0.012 5.234 BPADA_6FPDA_unit_2::F4 1.484 3.738 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 2.910 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 3.190 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 2.918 0.020 4.202 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 1.467 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 3.225 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 2.900 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 3.732 0.011 5.227 BPADA_6FPDA_unit_4::F2 1.485 3.743 0.013 5.241 BPADA_6FPDA_unit_4::F3 1.486 3.739 0.013 5.239 BPADA_6FPDA_unit_4::F4 1.485 3.731 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 3.736 0.011 5.233 BPADA_6FPDA_unit_5::F3 1.485 3.741 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 0.738 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 0.249500 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. DENSITY OF STATES AND OPTICAL SPECTRA ===================================== The requested k-spacing is 0.25 per Angstrom, which leads to a 2x2x2 mesh for the density of states and optical spectra. This corresponds to actual k-spacings of 0.172 x 0.172 x 0.172 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using Gaussian smearing with a width of 0.05 eV. Projection onto spherical harmonics within spheres of covalent radii is used to derive site- and l-projected density of states and partial charges. The number of energy grid points for sampling the density of states is set to 3000 The complex shift used to smoothen the real part of the dielectric function is set to 0.1 Restarting from 1024:Stage_1/CHGCAR There are 8 symmetry-unique k-points Density: 1.330 Mg/m^3 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 1.527 0.038 2.263 BPADA_6FPDA_unit_1::C3 0.696 1.491 0.033 2.220 BPADA_6FPDA_unit_1::C4 0.702 1.509 0.033 2.245 BPADA_6FPDA_unit_1::H2 0.161 0.002 0.000 0.163 BPADA_6FPDA_unit_1::C5 0.689 1.453 0.056 2.198 BPADA_6FPDA_unit_1::C6 0.696 1.492 0.031 2.220 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 2.908 0.022 4.184 BPADA_6FPDA_unit_1::C9 0.690 1.459 0.054 2.203 BPADA_6FPDA_unit_1::H4 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_1::C10 0.697 1.520 0.033 2.250 BPADA_6FPDA_unit_1::H5 0.168 0.003 0.000 0.171 BPADA_6FPDA_unit_1::C11 0.698 1.500 0.034 2.231 BPADA_6FPDA_unit_1::C12 0.702 1.529 0.034 2.266 BPADA_6FPDA_unit_1::H6 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_1::C13 0.698 1.506 0.034 2.238 BPADA_6FPDA_unit_1::H7 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_1::C14 0.694 1.489 0.037 2.220 BPADA_6FPDA_unit_1::C15 0.659 1.466 0.039 2.164 BPADA_6FPDA_unit_1::C16 0.694 1.489 0.038 2.221 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 1.507 0.033 2.233 BPADA_6FPDA_unit_1::H11 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_1::C21 0.685 1.456 0.053 2.195 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 2.267 BPADA_6FPDA_unit_1::C27 0.696 1.523 0.038 2.256 BPADA_6FPDA_unit_1::C28 0.678 1.504 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 2.216 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 1.277 2.881 0.024 4.181 BPADA_6FPDA_unit_1::O6 1.279 2.891 0.024 4.194 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 2.212 BPADA_6FPDA_unit_1::H23 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_1::C36 0.692 1.478 0.032 2.202 BPADA_6FPDA_unit_1::H24 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_1::C37 0.682 1.462 0.034 2.178 BPADA_6FPDA_unit_1::C38 0.662 1.424 0.033 2.118 BPADA_6FPDA_unit_1::C39 0.688 1.489 0.037 2.214 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 1.505 0.034 2.237 BPADA_6FPDA_unit_1::H27 0.167 0.002 0.000 0.170 BPADA_6FPDA_unit_1::C43 0.698 1.513 0.033 2.244 BPADA_6FPDA_unit_1::H28 0.163 0.002 0.000 0.166 BPADA_6FPDA_unit_1::C44 0.688 1.487 0.048 2.223 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 3.729 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 5.224 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 1.540 0.039 2.279 BPADA_6FPDA_unit_2::C3 0.698 1.504 0.035 2.237 BPADA_6FPDA_unit_2::C4 0.699 1.517 0.033 2.248 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 1.523 0.033 2.261 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 2.935 0.023 4.206 BPADA_6FPDA_unit_2::C9 0.689 1.476 0.057 2.222 BPADA_6FPDA_unit_2::H4 0.169 0.002 0.000 0.171 BPADA_6FPDA_unit_2::C10 0.702 1.525 0.033 2.260 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 1.529 0.034 2.263 BPADA_6FPDA_unit_2::H6 0.169 0.003 0.000 0.171 BPADA_6FPDA_unit_2::C13 0.700 1.515 0.034 2.250 BPADA_6FPDA_unit_2::H7 0.169 0.003 0.000 0.172 BPADA_6FPDA_unit_2::C14 0.694 1.489 0.038 2.220 BPADA_6FPDA_unit_2::C15 0.658 1.453 0.038 2.150 BPADA_6FPDA_unit_2::C16 0.691 1.471 0.036 2.198 BPADA_6FPDA_unit_2::H8 0.168 0.002 0.000 0.170 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 1.512 0.027 2.224 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 0.171 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 0.115 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 3.729 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 2.238 0.032 3.235 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 1.533 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 4.183 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 2.910 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 3.190 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 2.921 0.020 4.205 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 1.450 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 1.519 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 2.243 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 1.482 0.030 2.202 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 1.527 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 2.188 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 2.907 0.020 4.173 BPADA_6FPDA_unit_4::C9 0.683 1.435 0.050 2.168 BPADA_6FPDA_unit_4::H4 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C10 0.695 1.505 0.033 2.232 BPADA_6FPDA_unit_4::H5 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C11 0.696 1.495 0.033 2.224 BPADA_6FPDA_unit_4::C12 0.699 1.502 0.032 2.233 BPADA_6FPDA_unit_4::H6 0.161 0.002 0.000 0.164 BPADA_6FPDA_unit_4::C13 0.697 1.492 0.033 2.222 BPADA_6FPDA_unit_4::H7 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_4::C14 0.692 1.476 0.037 2.205 BPADA_6FPDA_unit_4::C15 0.659 1.464 0.038 2.161 BPADA_6FPDA_unit_4::C16 0.695 1.487 0.038 2.220 BPADA_6FPDA_unit_4::H8 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_4::C17 0.696 1.495 0.033 2.224 BPADA_6FPDA_unit_4::H9 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C18 0.698 1.516 0.033 2.247 BPADA_6FPDA_unit_4::C19 0.701 1.516 0.035 2.252 BPADA_6FPDA_unit_4::H10 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_4::C20 0.700 1.530 0.034 2.264 BPADA_6FPDA_unit_4::H11 0.168 0.002 0.000 0.171 BPADA_6FPDA_unit_4::C21 0.692 1.464 0.055 2.210 BPADA_6FPDA_unit_4::O4 1.250 2.910 0.022 4.183 BPADA_6FPDA_unit_4::C22 0.691 1.458 0.057 2.206 BPADA_6FPDA_unit_4::H12 0.163 0.002 0.000 0.165 BPADA_6FPDA_unit_4::C23 0.699 1.509 0.033 2.241 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 2.238 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 1.547 0.040 2.291 BPADA_6FPDA_unit_4::C28 0.680 1.513 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 2.228 0.031 3.225 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 2.900 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 1.536 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 1.507 0.038 2.238 BPADA_6FPDA_unit_4::C38 0.668 1.473 0.037 2.178 BPADA_6FPDA_unit_4::C39 0.690 1.504 0.038 2.232 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 1.506 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 1.530 0.034 2.268 BPADA_6FPDA_unit_4::H28 0.164 0.003 0.000 0.167 BPADA_6FPDA_unit_4::C44 0.690 1.497 0.050 2.236 BPADA_6FPDA_unit_4::C45 0.656 1.279 0.108 2.043 BPADA_6FPDA_unit_4::C46 0.661 1.307 0.113 2.080 BPADA_6FPDA_unit_4::F1 1.484 3.732 0.011 5.227 BPADA_6FPDA_unit_4::F2 1.485 3.743 0.013 5.241 BPADA_6FPDA_unit_4::F3 1.486 3.739 0.013 5.239 BPADA_6FPDA_unit_4::F4 1.485 3.731 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 2.200 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 4.176 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 2.208 BPADA_6FPDA_unit_5::C15 0.658 1.461 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 1.497 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 2.226 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 1.501 0.030 2.227 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 2.220 BPADA_6FPDA_unit_5::H23 0.165 0.002 0.000 0.167 BPADA_6FPDA_unit_5::C36 0.697 1.491 0.033 2.221 BPADA_6FPDA_unit_5::H24 0.167 0.003 0.000 0.170 BPADA_6FPDA_unit_5::C37 0.687 1.480 0.036 2.203 BPADA_6FPDA_unit_5::C38 0.691 1.472 0.035 2.197 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 1.485 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 3.736 0.011 5.233 BPADA_6FPDA_unit_5::F3 1.485 3.741 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 2.241 0.032 3.239 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 1.550 0.041 2.295 BPADA_6FPDA_unit_6::C3 0.706 1.513 0.035 2.253 BPADA_6FPDA_unit_6::C4 0.698 1.504 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 2.874 0.024 4.176 BPADA_6FPDA_unit_6::O3 1.250 2.918 0.022 4.191 BPADA_6FPDA_unit_6::C9 0.690 1.451 0.054 2.195 BPADA_6FPDA_unit_6::H4 0.166 0.002 0.000 0.168 BPADA_6FPDA_unit_6::C10 0.697 1.524 0.033 2.255 BPADA_6FPDA_unit_6::H5 0.166 0.002 0.000 0.169 BPADA_6FPDA_unit_6::C11 0.701 1.508 0.035 2.244 BPADA_6FPDA_unit_6::C12 0.693 1.507 0.032 2.232 BPADA_6FPDA_unit_6::H6 0.164 0.002 0.000 0.167 BPADA_6FPDA_unit_6::C13 0.694 1.492 0.033 2.219 BPADA_6FPDA_unit_6::H7 0.167 0.002 0.000 0.169 BPADA_6FPDA_unit_6::C14 0.693 1.491 0.037 2.222 BPADA_6FPDA_unit_6::C15 0.661 1.472 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 1.493 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 2.239 BPADA_6FPDA_unit_6::C19 0.695 1.487 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 0.676 1.502 0.026 2.204 BPADA_6FPDA_unit_6::C29 0.684 1.517 0.028 2.229 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 0.167 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 2.232 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 1.365 0.050 2.085 BPADA_6FPDA_unit_6::C39 0.689 1.475 0.035 2.200 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 1.507 0.034 2.243 BPADA_6FPDA_unit_6::C42 0.700 1.494 0.033 2.227 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 0.106 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 3.737 0.012 5.232 BPADA_6FPDA_unit_6::F4 1.481 3.720 0.010 5.211 BPADA_6FPDA_unit_6::F5 1.484 3.723 0.008 5.215 BPADA_6FPDA_unit_6::F6 1.481 3.703 0.007 5.191 BPADA_6FPDA_unit_6::N3 0.965 2.243 0.032 3.239 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 an indirect gap of 0.729 eV. The valence band (#901) maximum is located near (0.00 0.50 0.50), at -0.242 eV with respect to the Fermi level. The conduction band (#902) minimum is located near (0.00 0.50 0.00), at 0.486 eV with respect to the Fermi level. The center of the gap is located at 0.121896 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. The optical spectra are calculated on a grid of 3000 energy points up to 70.4023 eV. Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x 100 1.53363 0.76120 0.09563 0.12348 0.00000 0.87652 0.87652 105 1.61368 0.68988 0.08251 0.11667 0.00000 0.88333 0.88333 110 1.65044 0.61575 0.07032 0.10835 0.00000 0.89165 0.89165 115 1.68029 0.54211 0.05920 0.10119 0.00000 0.89881 0.89881 120 1.69901 0.46362 0.04854 0.09381 0.00000 0.90619 0.90619 125 1.68569 0.39630 0.03982 0.08511 0.00000 0.91489 0.91489 130 1.66644 0.34502 0.03333 0.07791 0.00000 0.92209 0.92209 135 1.63800 0.29893 0.02781 0.07043 0.00000 0.92957 0.92957 140 1.60676 0.27235 0.02443 0.06439 0.00000 0.93561 0.93561 145 1.57900 0.24965 0.02162 0.05922 0.00000 0.94078 0.94078 150 1.54704 0.23244 0.01947 0.05401 0.00000 0.94599 0.94599 155 1.51463 0.22709 0.01841 0.04963 0.00000 0.95037 0.95037 160 1.48290 0.22847 0.01794 0.04591 0.00000 0.95409 0.95409 165 1.46353 0.24417 0.01859 0.04479 0.00000 0.95521 0.95521 170 1.45857 0.25273 0.01868 0.04488 0.00000 0.95512 0.95512 175 1.44462 0.23798 0.01708 0.04216 0.00000 0.95784 0.95784 180 1.41408 0.24312 0.01697 0.03917 0.00000 0.96083 0.96083 185 1.39471 0.25890 0.01758 0.03841 0.00000 0.96159 0.96159 190 1.38516 0.26675 0.01762 0.03811 0.00000 0.96189 0.96189 195 1.36794 0.26304 0.01694 0.03604 0.00000 0.96396 0.96396 200 1.32815 0.25569 0.01606 0.03155 0.00000 0.96845 0.96845 205 1.26509 0.28498 0.01745 0.02907 0.00000 0.97093 0.97093 210 1.22509 0.33743 0.02018 0.03248 0.00000 0.96752 0.96752 215 1.19421 0.39843 0.02326 0.03950 0.00000 0.96050 0.96050 220 1.16818 0.46983 0.02683 0.05060 0.00000 0.94940 0.94940 225 1.17092 0.57199 0.03194 0.07071 0.00000 0.92929 0.92929 230 1.21656 0.65627 0.03581 0.08937 0.00000 0.91063 0.91063 235 1.25936 0.72661 0.03884 0.10568 0.00000 0.89432 0.89432 240 1.32861 0.78842 0.04127 0.12071 0.00000 0.87929 0.87929 245 1.41035 0.83319 0.04269 0.13262 0.00000 0.86738 0.86738 250 1.48819 0.85312 0.04283 0.13964 0.00000 0.86036 0.86036 255 1.56526 0.87433 0.04306 0.14758 0.00000 0.85242 0.85242 260 1.66220 0.86557 0.04181 0.15156 0.00000 0.84844 0.84844 265 1.73835 0.82944 0.03927 0.15063 0.00000 0.84937 0.84937 270 1.80035 0.78939 0.03669 0.14928 0.00000 0.85072 0.85072 275 1.84214 0.73694 0.03367 0.14526 0.00000 0.85474 0.85474 280 1.86222 0.68300 0.03060 0.13973 0.00000 0.86027 0.86027 285 1.87044 0.64680 0.02847 0.13583 0.00000 0.86417 0.86417 290 1.87701 0.62232 0.02695 0.13347 0.00000 0.86653 0.86653 295 1.88578 0.60362 0.02571 0.13219 0.00000 0.86781 0.86781 300 1.90382 0.58621 0.02455 0.13224 0.00000 0.86776 0.86776 305 1.92522 0.55043 0.02266 0.13082 0.00000 0.86918 0.86918 310 1.92145 0.50941 0.02064 0.12605 0.00000 0.87395 0.87395 315 1.89991 0.48736 0.01944 0.12112 0.00000 0.87888 0.87888 320 1.88507 0.48619 0.01909 0.11913 0.00000 0.88087 0.88087 325 1.88293 0.48985 0.01892 0.11922 0.00000 0.88078 0.88078 330 1.88759 0.49396 0.01880 0.12023 0.00000 0.87977 0.87977 335 1.90343 0.49539 0.01854 0.12237 0.00000 0.87763 0.87763 340 1.91736 0.48767 0.01802 0.12337 0.00000 0.87663 0.87663 345 1.92556 0.47443 0.01727 0.12315 0.00000 0.87685 0.87685 350 1.92950 0.46900 0.01681 0.12315 0.00000 0.87685 0.87685 355 1.94107 0.46791 0.01655 0.12454 0.00000 0.87546 0.87546 360 1.95798 0.45761 0.01597 0.12581 0.00000 0.87419 0.87419 365 1.96642 0.43858 0.01510 0.12526 0.00000 0.87474 0.87474 370 1.96268 0.42488 0.01442 0.12361 0.00000 0.87639 0.87639 375 1.95808 0.42553 0.01424 0.12305 0.00000 0.87695 0.87695 380 1.96550 0.43611 0.01439 0.12493 0.00000 0.87507 0.87507 385 1.98481 0.44395 0.01447 0.12815 0.00000 0.87185 0.87185 390 2.01388 0.44276 0.01426 0.13190 0.00000 0.86810 0.86810 395 2.04560 0.42786 0.01361 0.13494 0.00000 0.86506 0.86506 400 2.07144 0.40047 0.01258 0.13637 0.00000 0.86363 0.86363 405 2.08655 0.36695 0.01138 0.13613 0.00001 0.86386 0.86386 410 2.09179 0.33400 0.01022 0.13480 0.00003 0.86517 0.86518 415 2.09095 0.30460 0.00920 0.13299 0.00009 0.86692 0.86693 420 2.08800 0.28349 0.00848 0.13146 0.00018 0.86836 0.86838 425 2.08246 0.25931 0.00765 0.12948 0.00041 0.87011 0.87016 430 2.07653 0.24135 0.00704 0.12781 0.00076 0.87143 0.87153 435 2.06921 0.22484 0.00649 0.12605 0.00133 0.87262 0.87279 440 2.06070 0.21020 0.00600 0.12423 0.00217 0.87360 0.87387 445 2.05158 0.19774 0.00558 0.12244 0.00330 0.87426 0.87467 450 2.04274 0.18757 0.00524 0.12078 0.00468 0.87454 0.87510 455 2.03509 0.17911 0.00494 0.11938 0.00628 0.87435 0.87509 460 2.02910 0.17125 0.00467 0.11824 0.00824 0.87352 0.87448 465 2.02449 0.16271 0.00439 0.11729 0.01097 0.87173 0.87301 470 2.02114 0.15527 0.00415 0.11658 0.01393 0.86950 0.87110 475 2.01552 0.14423 0.00381 0.11543 0.01961 0.86496 0.86718 480 2.00991 0.13583 0.00355 0.11438 0.02531 0.86030 0.86313 485 2.00069 0.12563 0.00325 0.11277 0.03447 0.85277 0.85652 490 1.99301 0.11926 0.00306 0.11149 0.04187 0.84665 0.85112 495 1.98515 0.11401 0.00289 0.11021 0.04927 0.84052 0.84568 500 1.97498 0.10851 0.00272 0.10859 0.05876 0.83265 0.83865 505 1.96774 0.10521 0.00261 0.10745 0.06552 0.82702 0.83360 510 1.96086 0.10237 0.00252 0.10638 0.07213 0.82149 0.82860 515 1.95425 0.09984 0.00243 0.10536 0.07869 0.81596 0.82359 520 1.94781 0.09762 0.00235 0.10436 0.08510 0.81054 0.81865 525 1.94140 0.09573 0.00229 0.10338 0.09123 0.80538 0.81395 530 1.93497 0.09428 0.00223 0.10241 0.09668 0.80092 0.80985 535 1.93071 0.09363 0.00220 0.10177 0.09972 0.79852 0.80764 540 1.92445 0.09323 0.00217 0.10084 0.10303 0.79613 0.80543 545 1.91851 0.09360 0.00215 0.09997 0.10456 0.79546 0.80481 550 1.91486 0.09424 0.00215 0.09945 0.10464 0.79591 0.80521 555 1.90996 0.09573 0.00216 0.09876 0.10352 0.79772 0.80687 560 1.90595 0.09772 0.00219 0.09821 0.10137 0.80042 0.80935 565 1.90386 0.09923 0.00220 0.09794 0.09960 0.80247 0.81124 570 1.90172 0.10152 0.00223 0.09767 0.09701 0.80532 0.81387 575 1.90095 0.10287 0.00224 0.09759 0.09572 0.80669 0.81513 580 1.90066 0.10394 0.00225 0.09757 0.09508 0.80735 0.81574 585 1.90094 0.10476 0.00224 0.09763 0.09574 0.80663 0.81508 590 1.90141 0.10465 0.00222 0.09770 0.09757 0.80473 0.81332 595 1.90189 0.10396 0.00219 0.09775 0.10065 0.80160 0.81043 600 1.90220 0.10275 0.00215 0.09777 0.10495 0.79728 0.80645 605 1.90201 0.10018 0.00207 0.09769 0.11343 0.78888 0.79869 610 1.90129 0.09822 0.00202 0.09754 0.12001 0.78245 0.79274 615 1.90009 0.09629 0.00196 0.09732 0.12681 0.77586 0.78662 620 1.89851 0.09457 0.00191 0.09706 0.13335 0.76959 0.78079 625 1.89664 0.09319 0.00187 0.09675 0.13922 0.76403 0.77559 630 1.89470 0.09221 0.00184 0.09645 0.14413 0.75942 0.77128 635 1.89283 0.09158 0.00181 0.09616 0.14813 0.75571 0.76781 640 1.89111 0.09120 0.00179 0.09590 0.15148 0.75262 0.76491 645 1.88963 0.09096 0.00177 0.09568 0.15444 0.74988 0.76234 650 1.88837 0.09077 0.00175 0.09549 0.15729 0.74722 0.75983 655 1.88724 0.09055 0.00173 0.09532 0.16028 0.74440 0.75718 660 1.88671 0.09042 0.00172 0.09524 0.16183 0.74293 0.75580 665 1.88565 0.09014 0.00170 0.09508 0.16508 0.73984 0.75290 670 1.88459 0.08993 0.00168 0.09492 0.16816 0.73692 0.75015 675 1.88355 0.08986 0.00167 0.09477 0.17081 0.73442 0.74780 680 1.88306 0.08989 0.00166 0.09470 0.17195 0.73336 0.74679 685 1.88226 0.09010 0.00165 0.09458 0.17375 0.73167 0.74519 690 1.88180 0.09048 0.00164 0.09452 0.17507 0.73041 0.74400 695 1.88178 0.09088 0.00164 0.09453 0.17634 0.72913 0.74281 700 1.88195 0.09102 0.00163 0.09456 0.17716 0.72829 0.74201 705 1.88262 0.09105 0.00162 0.09465 0.17961 0.72573 0.73962 710 1.88310 0.09089 0.00161 0.09472 0.18141 0.72387 0.73788 715 1.88423 0.09013 0.00158 0.09487 0.18648 0.71865 0.73297 720 1.88483 0.08950 0.00156 0.09495 0.18988 0.71518 0.72971 725 1.88588 0.08773 0.00152 0.09507 0.19858 0.70636 0.72140 730 1.88628 0.08659 0.00149 0.09510 0.20389 0.70101 0.71636 735 1.88667 0.08395 0.00143 0.09511 0.21624 0.68865 0.70466 740 1.88661 0.08249 0.00140 0.09508 0.22315 0.68178 0.69814 745 1.88591 0.07948 0.00134 0.09492 0.23789 0.66719 0.68426 750 1.88528 0.07799 0.00131 0.09480 0.24546 0.65973 0.67714 755 1.88349 0.07522 0.00125 0.09450 0.26025 0.64526 0.66327 760 1.88236 0.07401 0.00122 0.09431 0.26717 0.63852 0.65679 765 1.88112 0.07294 0.00120 0.09411 0.27356 0.63233 0.65083 770 1.87832 0.07125 0.00116 0.09367 0.28457 0.62176 0.64060 775 1.87689 0.07070 0.00114 0.09345 0.28880 0.61775 0.63670 780 1.87543 0.07034 0.00113 0.09323 0.29221 0.61456 0.63359 Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y 100 1.55854 0.74124 0.09312 0.12140 0.00000 0.87860 0.87860 105 1.60984 0.68202 0.08157 0.11504 0.00000 0.88496 0.88496 110 1.64485 0.59258 0.06768 0.10440 0.00000 0.89560 0.89560 115 1.65894 0.53869 0.05883 0.09842 0.00000 0.90158 0.90158 120 1.67990 0.47283 0.04950 0.09261 0.00000 0.90739 0.90739 125 1.67064 0.40636 0.04083 0.08426 0.00000 0.91574 0.91574 130 1.65922 0.34134 0.03297 0.07667 0.00000 0.92333 0.92333 135 1.61701 0.29836 0.02776 0.06770 0.00000 0.93230 0.93230 140 1.57868 0.27463 0.02463 0.06101 0.00000 0.93899 0.93899 145 1.54480 0.26308 0.02278 0.05592 0.00000 0.94408 0.94408 150 1.52178 0.25812 0.02162 0.05274 0.00000 0.94726 0.94726 155 1.49027 0.25233 0.02045 0.04853 0.00000 0.95147 0.95147 160 1.46714 0.25921 0.02035 0.04638 0.00000 0.95362 0.95362 165 1.44548 0.27240 0.02074 0.04503 0.00000 0.95497 0.95497 170 1.44810 0.28294 0.02091 0.04624 0.00000 0.95376 0.95376 175 1.44252 0.25838 0.01855 0.04353 0.00000 0.95647 0.95647 180 1.40128 0.25224 0.01760 0.03853 0.00000 0.96147 0.96147 185 1.36394 0.26690 0.01812 0.03599 0.00000 0.96401 0.96401 190 1.34936 0.29421 0.01944 0.03721 0.00000 0.96279 0.96279 195 1.33500 0.29337 0.01889 0.03580 0.00000 0.96420 0.96420 200 1.29140 0.29069 0.01826 0.03176 0.00000 0.96824 0.96824 205 1.22969 0.32655 0.01999 0.03139 0.00000 0.96861 0.96861 210 1.18484 0.38451 0.02299 0.03698 0.00000 0.96302 0.96302 215 1.15127 0.46254 0.02700 0.04891 0.00000 0.95109 0.95109 220 1.14007 0.54742 0.03126 0.06543 0.00000 0.93457 0.93457 225 1.15154 0.64496 0.03601 0.08700 0.00000 0.91300 0.91300 230 1.19351 0.74789 0.04081 0.11112 0.00000 0.88888 0.88888 235 1.27079 0.83270 0.04451 0.13107 0.00000 0.86893 0.86893 240 1.36709 0.87357 0.04573 0.14104 0.00000 0.85896 0.85896 245 1.46217 0.89052 0.04563 0.14684 0.00000 0.85316 0.85316 250 1.53523 0.87368 0.04386 0.14599 0.00000 0.85401 0.85401 255 1.57077 0.86088 0.04240 0.14516 0.00000 0.85484 0.85484 260 1.60276 0.87711 0.04236 0.15014 0.00000 0.84986 0.84986 265 1.66007 0.90632 0.04291 0.15918 0.00000 0.84082 0.84082 270 1.74294 0.93298 0.04336 0.16945 0.00000 0.83055 0.83055 275 1.86241 0.92681 0.04234 0.17705 0.00000 0.82295 0.82295 280 1.98477 0.82607 0.03702 0.17226 0.00000 0.82774 0.82774 285 2.01373 0.70002 0.03081 0.15854 0.00000 0.84146 0.84146 290 1.99030 0.61749 0.02674 0.14609 0.00000 0.85391 0.85391 295 1.95877 0.56778 0.02418 0.13679 0.00000 0.86321 0.86321 300 1.92820 0.53475 0.02239 0.12951 0.00000 0.87049 0.87049 305 1.89480 0.51309 0.02112 0.12309 0.00000 0.87691 0.87691 310 1.86029 0.51129 0.02072 0.11862 0.00000 0.88138 0.88138 315 1.83740 0.53351 0.02128 0.11827 0.00000 0.88173 0.88173 320 1.84457 0.56100 0.02202 0.12229 0.00000 0.87771 0.87771 325 1.86668 0.56720 0.02191 0.12563 0.00000 0.87437 0.87437 330 1.87741 0.56088 0.02135 0.12618 0.00000 0.87382 0.87382 335 1.87832 0.55894 0.02092 0.12607 0.00000 0.87393 0.87393 340 1.87904 0.56679 0.02095 0.12706 0.00000 0.87294 0.87294 345 1.88775 0.58369 0.02125 0.13005 0.00000 0.86995 0.86995 350 1.90951 0.60502 0.02169 0.13512 0.00000 0.86488 0.86488 355 1.94426 0.62132 0.02198 0.14111 0.00000 0.85889 0.85889 360 1.99361 0.62149 0.02169 0.14693 0.00000 0.85307 0.85307 365 2.03999 0.59712 0.02055 0.14983 0.00000 0.85017 0.85017 370 2.06730 0.56186 0.01907 0.14961 0.00000 0.85039 0.85039 375 2.08194 0.53416 0.01788 0.14881 0.00000 0.85119 0.85119 380 2.10045 0.51299 0.01693 0.14927 0.00000 0.85073 0.85073 385 2.12057 0.49001 0.01597 0.14991 0.00000 0.85009 0.85009 390 2.13759 0.45841 0.01476 0.14961 0.00000 0.85039 0.85039 395 2.14608 0.42219 0.01343 0.14805 0.00000 0.85195 0.85195 400 2.14540 0.38643 0.01214 0.14550 0.00000 0.85449 0.85449 405 2.13718 0.35500 0.01101 0.14238 0.00001 0.85761 0.85761 410 2.12513 0.33053 0.01012 0.13925 0.00003 0.86072 0.86072 415 2.11378 0.31238 0.00944 0.13663 0.00007 0.86330 0.86331 420 2.10693 0.29995 0.00897 0.13500 0.00011 0.86489 0.86491 425 2.10014 0.28391 0.00838 0.13320 0.00020 0.86660 0.86663 430 2.09405 0.26999 0.00788 0.13164 0.00033 0.86803 0.86807 435 2.08600 0.25623 0.00740 0.12984 0.00053 0.86962 0.86969 440 2.07604 0.24421 0.00697 0.12787 0.00082 0.87132 0.87142 445 2.06545 0.23492 0.00663 0.12594 0.00115 0.87291 0.87306 450 2.05598 0.22793 0.00636 0.12427 0.00151 0.87422 0.87440 455 2.04807 0.22153 0.00611 0.12286 0.00194 0.87520 0.87543 460 2.04045 0.21461 0.00586 0.12148 0.00252 0.87600 0.87631 465 2.03175 0.20798 0.00561 0.11996 0.00323 0.87682 0.87720 470 2.02454 0.20417 0.00546 0.11876 0.00376 0.87748 0.87792 475 2.01518 0.20140 0.00532 0.11730 0.00432 0.87838 0.87888 480 2.00936 0.20079 0.00526 0.11643 0.00461 0.87896 0.87949 485 2.00398 0.20064 0.00519 0.11565 0.00494 0.87941 0.87998 490 2.00162 0.20000 0.00512 0.11528 0.00527 0.87945 0.88006 495 2.00006 0.19822 0.00503 0.11498 0.00578 0.87923 0.87989 500 1.99771 0.19385 0.00486 0.11448 0.00688 0.87865 0.87943 505 1.99476 0.18965 0.00471 0.11389 0.00800 0.87811 0.87902 510 1.99043 0.18558 0.00456 0.11311 0.00925 0.87764 0.87867 515 1.98497 0.18251 0.00444 0.11220 0.01043 0.87736 0.87852 520 1.97903 0.18097 0.00436 0.11129 0.01132 0.87740 0.87864 525 1.97336 0.18103 0.00432 0.11046 0.01181 0.87772 0.87901 530 1.96859 0.18250 0.00431 0.10982 0.01192 0.87826 0.87955 535 1.96618 0.18410 0.00432 0.10953 0.01182 0.87865 0.87993 540 1.96407 0.18700 0.00435 0.10933 0.01155 0.87912 0.88037 545 1.96403 0.18983 0.00437 0.10944 0.01131 0.87925 0.88048 550 1.96516 0.19118 0.00437 0.10965 0.01130 0.87905 0.88027 555 1.96810 0.19161 0.00433 0.11009 0.01171 0.87820 0.87947 560 1.97153 0.18955 0.00424 0.11051 0.01282 0.87666 0.87806 565 1.97340 0.18679 0.00415 0.11068 0.01405 0.87527 0.87681 570 1.97462 0.18123 0.00398 0.11065 0.01660 0.87275 0.87456 575 1.97414 0.17710 0.00386 0.11043 0.01870 0.87087 0.87289 580 1.97268 0.17309 0.00375 0.11008 0.02098 0.86894 0.87120 585 1.96903 0.16785 0.00359 0.10937 0.02447 0.86616 0.86877 590 1.96593 0.16502 0.00351 0.10882 0.02671 0.86446 0.86729 595 1.96252 0.16275 0.00343 0.10825 0.02878 0.86297 0.86599 600 1.95888 0.16101 0.00337 0.10766 0.03065 0.86169 0.86488 605 1.95302 0.15929 0.00330 0.10675 0.03304 0.86021 0.86362 610 1.94885 0.15882 0.00326 0.10613 0.03423 0.85964 0.86315 615 1.94452 0.15902 0.00324 0.10550 0.03499 0.85951 0.86307 620 1.94015 0.15996 0.00324 0.10490 0.03523 0.85987 0.86344 625 1.93582 0.16172 0.00324 0.10433 0.03491 0.86077 0.86428 630 1.93175 0.16429 0.00327 0.10382 0.03405 0.86213 0.86555 635 1.92806 0.16766 0.00331 0.10340 0.03271 0.86389 0.86716 640 1.92483 0.17180 0.00337 0.10308 0.03098 0.86594 0.86903 645 1.92216 0.17664 0.00343 0.10287 0.02899 0.86814 0.87104 650 1.92012 0.18215 0.00351 0.10278 0.02681 0.87041 0.87309 655 1.91883 0.18848 0.00360 0.10284 0.02446 0.87271 0.87516 660 1.91852 0.19189 0.00365 0.10293 0.02326 0.87382 0.87615 665 1.91873 0.19940 0.00376 0.10327 0.02080 0.87593 0.87804 670 1.92029 0.20765 0.00389 0.10384 0.01839 0.87777 0.87964 675 1.92350 0.21645 0.00402 0.10469 0.01612 0.87919 0.88085 680 1.92589 0.22106 0.00408 0.10525 0.01505 0.87970 0.88126 685 1.93232 0.23014 0.00422 0.10659 0.01318 0.88023 0.88161 690 1.94130 0.23884 0.00434 0.10830 0.01165 0.88005 0.88130 695 1.95285 0.24639 0.00444 0.11032 0.01054 0.87914 0.88029 700 1.95957 0.24951 0.00447 0.11144 0.01015 0.87841 0.87953 705 1.97474 0.25389 0.00451 0.11382 0.00974 0.87643 0.87753 710 1.98303 0.25496 0.00451 0.11506 0.00974 0.87520 0.87631 715 2.00055 0.25445 0.00446 0.11754 0.01020 0.87226 0.87344 720 2.00953 0.25276 0.00441 0.11874 0.01071 0.87055 0.87181 725 2.02719 0.24639 0.00426 0.12096 0.01241 0.86662 0.86811 730 2.03559 0.24175 0.00416 0.12195 0.01370 0.86435 0.86600 735 2.05082 0.22992 0.00392 0.12361 0.01738 0.85900 0.86111 740 2.05743 0.22289 0.00378 0.12427 0.01993 0.85580 0.85823 745 2.06826 0.20721 0.00348 0.12521 0.02685 0.84794 0.85121 750 2.07239 0.19883 0.00333 0.12549 0.03139 0.84312 0.84693 755 2.07807 0.18164 0.00301 0.12571 0.04308 0.83121 0.83639 760 2.07966 0.17308 0.00286 0.12567 0.05035 0.82399 0.82999 765 2.08049 0.16472 0.00270 0.12553 0.05852 0.81595 0.82287 770 2.08017 0.14852 0.00241 0.12501 0.07814 0.79685 0.80585 775 2.07911 0.14109 0.00228 0.12466 0.08928 0.78605 0.79618 780 2.07752 0.13400 0.00216 0.12425 0.10160 0.77415 0.78545 Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z 100 1.52726 0.71786 0.09018 0.11493 0.00000 0.88507 0.88507 105 1.57699 0.67364 0.08057 0.11089 0.00000 0.88911 0.88911 110 1.62091 0.61598 0.07035 0.10553 0.00000 0.89447 0.89447 115 1.66325 0.55632 0.06076 0.10124 0.00000 0.89876 0.89876 120 1.68809 0.48306 0.05057 0.09476 0.00000 0.90524 0.90524 125 1.68791 0.41048 0.04125 0.08680 0.00000 0.91320 0.91320 130 1.66629 0.34718 0.03354 0.07808 0.00000 0.92192 0.92192 135 1.63894 0.30810 0.02866 0.07128 0.00000 0.92872 0.92872 140 1.61002 0.27105 0.02431 0.06471 0.00000 0.93529 0.93529 145 1.57100 0.25070 0.02171 0.05828 0.00000 0.94172 0.94172 150 1.54121 0.24134 0.02021 0.05389 0.00000 0.94611 0.94611 155 1.51003 0.24198 0.01961 0.05012 0.00000 0.94988 0.94988 160 1.49554 0.24255 0.01904 0.04842 0.00000 0.95158 0.95158 165 1.47425 0.24965 0.01901 0.04645 0.00000 0.95355 0.95355 170 1.47113 0.24791 0.01832 0.04595 0.00000 0.95405 0.95405 175 1.44731 0.23477 0.01685 0.04222 0.00000 0.95778 0.95778 180 1.40933 0.24664 0.01721 0.03893 0.00000 0.96107 0.96107 185 1.40516 0.27653 0.01877 0.04105 0.00000 0.95895 0.95895 190 1.40891 0.26625 0.01759 0.04054 0.00000 0.95946 0.95946 195 1.37430 0.24792 0.01597 0.03537 0.00000 0.96463 0.96463 200 1.32234 0.25939 0.01629 0.03135 0.00000 0.96865 0.96865 205 1.26984 0.30138 0.01845 0.03121 0.00000 0.96879 0.96879 210 1.24624 0.36128 0.02160 0.03693 0.00000 0.96307 0.96307 215 1.23604 0.41494 0.02422 0.04406 0.00000 0.95594 0.95594 220 1.22711 0.46357 0.02647 0.05149 0.00000 0.94851 0.94851 225 1.21863 0.53817 0.03005 0.06474 0.00000 0.93526 0.93526 230 1.24899 0.61822 0.03373 0.08165 0.00000 0.91835 0.91835 235 1.28052 0.68640 0.03669 0.09694 0.00000 0.90306 0.90306 240 1.35336 0.76739 0.04017 0.11649 0.00000 0.88351 0.88351 245 1.46565 0.79101 0.04053 0.12565 0.00000 0.87435 0.87435 250 1.53893 0.78142 0.03923 0.12769 0.00000 0.87231 0.87231 255 1.60523 0.76235 0.03755 0.12859 0.00000 0.87141 0.87141 260 1.64380 0.73108 0.03531 0.12612 0.00000 0.87388 0.87388 265 1.67470 0.72368 0.03427 0.12750 0.00000 0.87250 0.87250 270 1.72444 0.71593 0.03327 0.13073 0.00000 0.86927 0.86927 275 1.77447 0.68553 0.03132 0.13097 0.00000 0.86903 0.86903 280 1.80776 0.62981 0.02822 0.12670 0.00000 0.87330 0.87330 285 1.80948 0.58036 0.02555 0.12054 0.00000 0.87946 0.87946 290 1.79655 0.55172 0.02389 0.11555 0.00000 0.88445 0.88445 295 1.78264 0.53769 0.02290 0.11225 0.00000 0.88775 0.88775 300 1.77192 0.53403 0.02236 0.11056 0.00000 0.88944 0.88944 305 1.76448 0.53710 0.02211 0.11006 0.00000 0.88994 0.88994 310 1.76143 0.54941 0.02227 0.11121 0.00000 0.88879 0.88879 315 1.77210 0.56933 0.02271 0.11491 0.00000 0.88509 0.88509 320 1.79972 0.58351 0.02291 0.11982 0.00000 0.88018 0.88018 325 1.83387 0.58346 0.02254 0.12373 0.00000 0.87627 0.87627 330 1.86420 0.57526 0.02190 0.12628 0.00000 0.87372 0.87372 335 1.89924 0.55148 0.02064 0.12776 0.00000 0.87224 0.87224 340 1.91582 0.52189 0.01929 0.12663 0.00000 0.87337 0.87337 345 1.91591 0.48593 0.01769 0.12302 0.00000 0.87698 0.87698 350 1.89984 0.46385 0.01663 0.11884 0.00000 0.88116 0.88116 355 1.88509 0.46019 0.01628 0.11659 0.00000 0.88341 0.88341 360 1.87578 0.46558 0.01625 0.11591 0.00000 0.88409 0.88409 365 1.87183 0.47708 0.01642 0.11654 0.00000 0.88346 0.88346 370 1.87557 0.49622 0.01684 0.11895 0.00000 0.88105 0.88105 375 1.89525 0.51957 0.01739 0.12383 0.00000 0.87617 0.87617 380 1.93292 0.53409 0.01762 0.13003 0.00000 0.86997 0.86997 385 1.97068 0.53281 0.01737 0.13461 0.00000 0.86539 0.86539 390 2.00815 0.52022 0.01675 0.13810 0.00000 0.86190 0.86190 395 2.04293 0.49808 0.01584 0.14050 0.00000 0.85950 0.85950 400 2.07264 0.46631 0.01465 0.14164 0.00000 0.85836 0.85836 405 2.09247 0.42644 0.01322 0.14113 0.00000 0.85887 0.85887 410 2.09871 0.38475 0.01178 0.13899 0.00001 0.86100 0.86100 415 2.09351 0.34898 0.01055 0.13595 0.00002 0.86403 0.86403 420 2.08586 0.32730 0.00979 0.13357 0.00005 0.86638 0.86639 425 2.07793 0.30689 0.00905 0.13128 0.00010 0.86861 0.86863 430 2.07414 0.29203 0.00852 0.12994 0.00017 0.86989 0.86991 435 2.07093 0.27629 0.00798 0.12867 0.00030 0.87103 0.87107 440 2.06632 0.26017 0.00743 0.12722 0.00052 0.87227 0.87233 445 2.06021 0.24515 0.00692 0.12564 0.00086 0.87350 0.87361 450 2.05396 0.23167 0.00647 0.12414 0.00136 0.87450 0.87466 455 2.04828 0.21850 0.00603 0.12277 0.00211 0.87512 0.87538 460 2.04205 0.20438 0.00558 0.12131 0.00333 0.87537 0.87577 465 2.03365 0.18982 0.00512 0.11954 0.00527 0.87519 0.87581 470 2.02547 0.17967 0.00480 0.11799 0.00724 0.87476 0.87561 475 2.01277 0.16860 0.00445 0.11577 0.01030 0.87393 0.87511 480 2.00287 0.16244 0.00425 0.11413 0.01262 0.87325 0.87468 485 1.99051 0.15650 0.00405 0.11214 0.01553 0.87234 0.87405 490 1.98202 0.15294 0.00392 0.11079 0.01768 0.87153 0.87346 495 1.97385 0.14961 0.00380 0.10949 0.01998 0.87053 0.87267 500 1.96260 0.14567 0.00365 0.10773 0.02318 0.86909 0.87153 505 1.95352 0.14364 0.00357 0.10634 0.02527 0.86839 0.87101 510 1.94400 0.14300 0.00352 0.10493 0.02660 0.86847 0.87118 515 1.93444 0.14412 0.00351 0.10357 0.02683 0.86961 0.87231 520 1.92534 0.14726 0.00355 0.10233 0.02577 0.87189 0.87446 525 1.91732 0.15248 0.00364 0.10133 0.02359 0.87508 0.87741 530 1.91102 0.15981 0.00378 0.10065 0.02059 0.87876 0.88079 535 1.90823 0.16575 0.00389 0.10045 0.01837 0.88118 0.88299 540 1.90696 0.17570 0.00408 0.10063 0.01516 0.88421 0.88571 545 1.90985 0.18575 0.00427 0.10143 0.01254 0.88603 0.88729 550 1.91421 0.19154 0.00438 0.10229 0.01130 0.88641 0.88755 555 1.92372 0.19751 0.00446 0.10391 0.01031 0.88578 0.88684 560 1.93514 0.19895 0.00445 0.10562 0.01045 0.88394 0.88503 565 1.94267 0.19730 0.00438 0.10664 0.01117 0.88219 0.88337 570 1.95237 0.19180 0.00421 0.10782 0.01320 0.87898 0.88038 575 1.95740 0.18686 0.00408 0.10836 0.01515 0.87649 0.87811 580 1.96128 0.18146 0.00393 0.10872 0.01753 0.87375 0.87562 585 1.96552 0.17311 0.00371 0.10904 0.02187 0.86909 0.87142 590 1.96765 0.16746 0.00356 0.10916 0.02535 0.86549 0.86819 595 1.96931 0.16166 0.00341 0.10921 0.02942 0.86137 0.86449 600 1.97049 0.15562 0.00326 0.10918 0.03425 0.85656 0.86017 605 1.97102 0.14604 0.00302 0.10897 0.04335 0.84767 0.85219 610 1.97031 0.13949 0.00287 0.10868 0.05078 0.84054 0.84577 615 1.96867 0.13313 0.00271 0.10826 0.05913 0.83261 0.83863 620 1.96616 0.12723 0.00257 0.10774 0.06808 0.82418 0.83101 625 1.96294 0.12193 0.00245 0.10713 0.07732 0.81555 0.82318 630 1.95924 0.11744 0.00234 0.10648 0.08626 0.80726 0.81564 635 1.95529 0.11379 0.00225 0.10581 0.09451 0.79967 0.80872 640 1.95122 0.11094 0.00217 0.10515 0.10185 0.79300 0.80261 645 1.94728 0.10885 0.00212 0.10452 0.10802 0.78745 0.79751 650 1.94359 0.10746 0.00207 0.10395 0.11296 0.78309 0.79348 655 1.94019 0.10664 0.00204 0.10343 0.11678 0.77979 0.79044 660 1.93867 0.10644 0.00203 0.10321 0.11825 0.77854 0.78928 665 1.93598 0.10637 0.00201 0.10281 0.12048 0.77671 0.78759 670 1.93385 0.10670 0.00200 0.10250 0.12182 0.77567 0.78662 675 1.93236 0.10728 0.00199 0.10230 0.12259 0.77511 0.78609 680 1.93187 0.10762 0.00199 0.10223 0.12288 0.77488 0.78588 685 1.93146 0.10829 0.00198 0.10219 0.12348 0.77433 0.78537 690 1.93178 0.10882 0.00198 0.10225 0.12441 0.77334 0.78446 695 1.93278 0.10901 0.00196 0.10240 0.12613 0.77148 0.78274 700 1.93350 0.10891 0.00195 0.10250 0.12742 0.77007 0.78145 705 1.93533 0.10824 0.00192 0.10276 0.13117 0.76607 0.77776 710 1.93640 0.10762 0.00190 0.10290 0.13372 0.76338 0.77527 715 1.93871 0.10576 0.00185 0.10320 0.14049 0.75631 0.76874 720 1.93988 0.10449 0.00182 0.10334 0.14482 0.75184 0.76460 725 1.94208 0.10128 0.00175 0.10360 0.15562 0.74079 0.75436 730 1.94303 0.09935 0.00171 0.10370 0.16214 0.73416 0.74820 735 1.94446 0.09496 0.00162 0.10382 0.17752 0.71866 0.73375 740 1.94490 0.09254 0.00157 0.10384 0.18634 0.70982 0.72549 745 1.94512 0.08744 0.00147 0.10377 0.20604 0.69019 0.70706 750 1.94490 0.08484 0.00142 0.10370 0.21672 0.67958 0.69706 755 1.94383 0.07973 0.00132 0.10345 0.23911 0.65744 0.67609 760 1.94300 0.07729 0.00128 0.10329 0.25056 0.64615 0.66535 765 1.94201 0.07497 0.00123 0.10311 0.26193 0.63497 0.65468 770 1.93961 0.07063 0.00115 0.10269 0.28459 0.61272 0.63335 775 1.93828 0.06872 0.00111 0.10246 0.29525 0.60229 0.62330 780 1.93687 0.06695 0.00108 0.10223 0.30559 0.59218 0.61352 Job completed on Sat 26 July 2025 at 05:44:55 CST after 33200 s (9:13:20) Entire job completed on Sat 26 July 2025 at 05:44:55 CST after 33200 s (9:13:20) and running 2 tasks.