[Thu Jul 24 07:11:35 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 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh. This corresponds to actual k-spacings of 0.364 x 0.364 x 0.364 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 (Pseudo, difference, spin) charge density is TRUE ========================================== Cell parameters: Parameter Value ---------- ------------ a 17.243948 b 17.243948 c 17.243948 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 5127.552770 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- Untitled_1::C1 0.4855 0.0683 0.0376 Untitled_1::H1 0.6460 0.1269 0.9376 Untitled_1::C2 0.5345 0.0834 0.9741 Untitled_1::H2 0.5197 0.0628 0.9166 Untitled_1::C3 0.6055 0.1206 -0.0142 Untitled_1::C4 0.5056 0.1003 0.1099 Untitled_1::H3 0.4688 0.0912 0.1598 Untitled_1::C5 0.5752 0.1398 0.1206 Untitled_1::H4 0.5887 0.1634 0.1778 Untitled_1::C6 0.6287 0.1447 0.0598 Untitled_1::O1 0.7066 0.1610 0.0718 Untitled_1::C7 0.7314 0.2292 0.1081 Untitled_1::H5 0.6937 0.4208 0.1171 Untitled_1::C8 0.6933 0.2994 0.0964 Untitled_1::H6 0.6388 0.2998 0.0644 Untitled_1::C9 0.7244 0.3667 0.1275 Untitled_1::C10 0.7989 0.2279 0.1522 Untitled_1::H7 0.8312 0.1741 0.1599 Untitled_1::C11 0.8262 0.2958 0.1882 Untitled_1::H8 0.8762 0.2927 0.2262 Untitled_1::C12 0.7897 0.3663 0.1767 Untitled_1::C13 0.8032 0.4413 0.2243 Untitled_1::C14 0.8660 0.4484 0.2904 Untitled_1::H9 0.0612 0.4866 0.3104 Untitled_1::C15 0.9468 0.4487 0.2764 Untitled_1::H10 0.9674 0.4214 0.2229 Untitled_1::C16 -0.0000 0.4871 0.3249 Untitled_1::C17 0.8464 0.4756 0.3648 Untitled_1::H11 0.7877 0.4664 0.3856 Untitled_1::C18 0.8983 0.5139 0.4137 Untitled_1::H12 0.8777 0.5372 0.4691 Untitled_1::C19 0.9754 0.5258 0.3917 Untitled_1::O2 0.0227 0.5652 0.4460 Untitled_1::C20 0.0703 0.6307 0.4406 Untitled_1::H13 0.2010 0.7357 0.3357 Untitled_1::C21 0.1157 0.6561 0.3783 Untitled_1::H14 0.1166 0.6244 0.3237 Untitled_1::C22 0.1650 0.7206 0.3851 Untitled_1::C23 0.0785 0.6730 0.5100 Untitled_1::H15 0.0453 0.6531 0.5600 Untitled_1::C24 0.1274 0.7373 0.5177 Untitled_1::H16 0.1299 0.7678 0.5728 Untitled_1::C25 0.1723 0.7636 0.4546 Untitled_1::C26 0.8254 0.5070 0.1671 Untitled_1::C27 0.7198 0.4560 0.2547 Untitled_1::H17 0.8191 0.5640 0.1950 Untitled_1::H18 0.7887 0.5064 0.1147 Untitled_1::H19 0.8852 0.5001 0.1475 Untitled_1::H20 0.7169 0.4860 0.3096 Untitled_1::H21 0.6890 0.4009 0.2606 Untitled_1::H22 0.6881 0.4907 0.2117 Untitled_1::C28 0.0715 0.6957 0.8333 Untitled_1::H23 0.1553 0.8742 0.8366 Untitled_1::C29 0.0926 0.7709 0.8122 Untitled_1::C30 0.1430 0.8157 0.8559 Untitled_1::C31 0.1042 0.6624 0.8989 Untitled_1::H24 0.0901 0.6026 0.9132 Untitled_1::C32 0.1566 0.7066 0.9423 Untitled_1::H25 0.1847 0.6807 -0.0078 Untitled_1::C33 0.1768 0.7835 0.9231 Untitled_1::C34 0.0212 0.6629 0.7710 Untitled_1::C35 0.0583 0.7877 0.7355 Untitled_1::N1 0.0158 0.7217 0.7151 Untitled_1::O3 0.0674 0.8453 0.6951 Untitled_1::O4 0.9916 0.5981 0.7654 Untitled_1::C36 0.2331 0.8278 0.9711 Untitled_1::C37 0.2785 0.8867 0.9362 Untitled_1::H26 0.2747 0.8983 0.8743 Untitled_1::C38 0.3284 0.9293 0.9824 Untitled_1::C39 0.2430 0.8126 0.0511 Untitled_1::H27 0.2112 0.7656 0.0784 Untitled_1::C40 0.2902 0.8589 0.0980 Untitled_1::H28 0.2952 0.8475 0.1600 Untitled_1::C41 0.3310 0.9191 0.0624 Untitled_1::C42 0.3825 0.9801 0.0942 Untitled_1::C43 0.3875 0.9876 0.9608 Untitled_1::N2 0.4195 0.0172 0.0308 Untitled_1::O5 0.4069 0.0060 0.8946 Untitled_1::O6 0.3914 0.9971 0.1632 Untitled_2::C1 0.6829 0.2815 0.7649 Untitled_2::H1 0.6727 0.3619 0.9459 Untitled_2::C2 0.6552 0.2983 0.8398 Untitled_2::H2 0.6012 0.2730 0.8602 Untitled_2::C3 0.6962 0.3483 0.8890 Untitled_2::C4 0.7543 0.3155 0.7431 Untitled_2::H3 0.7777 0.3057 0.6855 Untitled_2::C5 0.7949 0.3658 0.7927 Untitled_2::H4 0.8479 0.3928 0.7717 Untitled_2::C6 0.7659 0.3841 0.8662 Untitled_2::O1 0.7924 0.4435 0.9137 Untitled_2::C7 0.8645 0.4711 0.9397 Untitled_2::H5 0.0059 0.4363 0.0705 Untitled_2::C8 0.9130 0.4313 -0.0088 Untitled_2::H6 0.9028 0.3701 0.0042 Untitled_2::C9 0.9704 0.4721 0.0322 Untitled_2::C10 0.8795 0.5500 0.9288 Untitled_2::H7 0.8454 0.5812 0.8862 Untitled_2::C11 0.9333 0.5911 0.9746 Untitled_2::H8 0.9360 0.6537 0.9654 Untitled_2::C12 0.9798 0.5544 0.0308 Untitled_2::C13 0.0389 0.5940 0.0905 Untitled_2::C14 0.0409 0.6836 0.1149 Untitled_2::H9 0.0898 0.7807 0.2841 Untitled_2::C15 0.0546 0.7021 0.1941 Untitled_2::H10 0.0479 0.6583 0.2388 Untitled_2::C16 0.0787 0.7744 0.2223 Untitled_2::C17 0.0432 0.7500 0.0671 Untitled_2::H11 0.0278 0.7465 0.0060 Untitled_2::C18 0.0668 0.8231 0.0942 Untitled_2::H12 0.0689 0.8717 0.0541 Untitled_2::C19 0.0900 0.8358 0.1713 Untitled_2::O2 0.1227 0.9076 0.1872 Untitled_2::C20 0.1600 0.9381 0.2533 Untitled_2::H13 0.1437 -0.0098 0.4424 Untitled_2::C21 0.1321 0.9408 0.3293 Untitled_2::H14 0.0815 0.9070 0.3458 Untitled_2::C22 0.1683 0.9881 0.3847 Untitled_2::C23 0.2276 0.9803 0.2378 Untitled_2::H15 0.2530 0.9746 0.1809 Untitled_2::C24 0.2632 0.0285 0.2918 Untitled_2::H16 0.3146 0.0605 0.2749 Untitled_2::C25 0.2331 0.0352 0.3672 Untitled_2::C26 0.0285 0.5516 0.1672 Untitled_2::C27 0.1222 0.5693 0.0661 Untitled_2::H17 0.0813 0.5571 0.2022 Untitled_2::H18 0.0194 0.4901 0.1574 Untitled_2::H19 0.9794 0.5738 0.2002 Untitled_2::H20 0.1647 0.5953 0.1060 Untitled_2::H21 0.1383 0.5841 0.0069 Untitled_2::H22 0.1275 0.5060 0.0703 Untitled_2::C28 0.3396 0.9003 0.4331 Untitled_2::H23 0.3540 0.9850 0.6113 Untitled_2::C29 0.3219 0.9186 0.5095 Untitled_2::C30 0.3706 0.9686 0.5525 Untitled_2::C31 0.4092 0.9231 0.3995 Untitled_2::H24 0.4228 0.9042 0.3406 Untitled_2::C32 0.4597 0.9681 0.4435 Untitled_2::H25 0.5166 -0.0195 0.4184 Untitled_2::C33 0.4404 -0.0023 0.5186 Untitled_2::C34 0.2824 0.8454 0.4004 Untitled_2::C35 0.2510 0.8701 0.5299 Untitled_2::N1 0.2280 0.8274 0.4606 Untitled_2::O3 0.2201 0.8632 0.5930 Untitled_2::O4 0.2857 0.8177 0.3351 Untitled_2::C36 0.4953 0.0590 0.5518 Untitled_2::C37 0.5015 0.0832 0.6309 Untitled_2::H26 0.4647 0.0582 0.6758 Untitled_2::C38 0.5563 0.1401 0.6512 Untitled_2::C39 0.5444 0.0969 0.4971 Untitled_2::H27 0.5377 0.0853 0.4352 Untitled_2::C40 0.5999 0.1517 0.5182 Untitled_2::H28 0.6380 0.1789 0.4758 Untitled_2::C41 0.6045 0.1727 0.5955 Untitled_2::C42 0.6537 0.2337 0.6299 Untitled_2::C43 0.5768 0.1806 0.7269 Untitled_2::N2 0.6406 0.2325 0.7112 Untitled_2::O5 0.5449 0.1736 0.7898 Untitled_2::O6 0.6953 0.2789 0.5943 Untitled_3::C1 0.6817 0.5672 0.7621 Untitled_3::H1 0.8391 0.6760 0.7112 Untitled_3::C2 0.7404 0.5997 0.7157 Untitled_3::H2 0.7473 0.5823 0.6557 Untitled_3::C3 0.7919 0.6544 0.7471 Untitled_3::C4 0.6784 0.5910 0.8404 Untitled_3::H3 0.6374 0.5637 0.8793 Untitled_3::C5 0.7292 0.6458 0.8705 Untitled_3::H4 0.7278 0.6578 0.9324 Untitled_3::C6 0.7871 0.6788 0.8244 Untitled_3::O1 0.8499 0.7161 0.8603 Untitled_3::C7 0.8695 0.7914 0.8830 Untitled_3::H5 0.9583 0.9474 0.8060 Untitled_3::C8 0.8978 0.8444 0.8289 Untitled_3::H6 0.8905 0.8327 0.7673 Untitled_3::C9 0.9385 0.9101 0.8529 Untitled_3::C10 0.8787 0.8106 0.9615 Untitled_3::H7 0.8567 0.7716 0.0064 Untitled_3::C11 0.9191 0.8784 -0.0153 Untitled_3::H8 0.9236 0.8903 0.0466 Untitled_3::C12 0.9543 0.9289 0.9316 Untitled_3::C13 0.9946 0.0104 0.9468 Untitled_3::C14 0.0464 0.0406 0.0198 Untitled_3::H9 0.2340 0.0394 0.0901 Untitled_3::C15 0.1229 0.0167 0.0385 Untitled_3::H10 0.1459 0.9615 0.0170 Untitled_3::C16 0.1759 0.0623 0.0815 Untitled_3::C17 0.0286 0.1136 0.0531 Untitled_3::H11 0.9720 0.1397 0.0426 Untitled_3::C18 0.0809 0.1599 0.0948 Untitled_3::H12 0.0612 0.2167 0.1140 Untitled_3::C19 0.1575 0.1365 0.1096 Untitled_3::O2 0.2024 0.1854 0.1581 Untitled_3::C20 0.2733 0.2265 0.1660 Untitled_3::H13 0.4631 0.2096 0.2222 Untitled_3::C21 0.3460 0.1940 0.1815 Untitled_3::H14 0.3544 0.1317 0.1764 Untitled_3::C22 0.4084 0.2386 0.2104 Untitled_3::C23 0.2693 0.3077 0.1753 Untitled_3::H15 0.2140 0.3367 0.1643 Untitled_3::C24 0.3312 0.3526 0.2042 Untitled_3::H16 0.3230 0.4151 0.2083 Untitled_3::C25 0.4019 0.3182 0.2278 Untitled_3::C26 0.0519 0.0229 0.8794 Untitled_3::C27 0.9241 0.0651 0.9364 Untitled_3::H17 0.0822 0.0780 0.8853 Untitled_3::H18 0.0231 0.0246 0.8231 Untitled_3::H19 0.0960 0.9772 0.8777 Untitled_3::H20 0.9394 0.1266 0.9323 Untitled_3::H21 0.8823 0.0571 0.9838 Untitled_3::H22 0.8937 0.0492 0.8829 Untitled_3::C28 0.2835 0.1605 0.5365 Untitled_3::H23 0.4540 0.2440 0.4807 Untitled_3::C29 0.3457 0.1812 0.4897 Untitled_3::C30 0.4025 0.2336 0.5159 Untitled_3::C31 0.2707 0.1957 0.6074 Untitled_3::H24 0.2214 0.1794 0.6433 Untitled_3::C32 0.3232 0.2524 0.6307 Untitled_3::H25 0.3082 0.2843 0.6831 Untitled_3::C33 0.3931 0.2697 0.5901 Untitled_3::C34 0.2364 0.0991 0.4994 Untitled_3::C35 0.3365 0.1350 0.4153 Untitled_3::N1 0.2671 0.0873 0.4239 Untitled_3::O3 0.3786 0.1357 0.3594 Untitled_3::O4 0.1830 0.0642 0.5296 Untitled_3::C36 0.4494 0.3222 0.6345 Untitled_3::C37 0.5081 0.3741 0.6069 Untitled_3::H26 0.5219 0.3772 0.5453 Untitled_3::C38 0.5472 0.4226 0.6604 Untitled_3::C39 0.4374 0.3192 0.7160 Untitled_3::H27 0.4010 0.2743 0.7413 Untitled_3::C40 0.4700 0.3719 0.7667 Untitled_3::H28 0.4574 0.3728 0.8285 Untitled_3::C41 0.5237 0.4231 0.7373 Untitled_3::C42 0.5669 0.4794 0.7839 Untitled_3::C43 0.6163 0.4782 0.6586 Untitled_3::N2 0.6253 0.5109 0.7354 Untitled_3::O5 0.6596 0.4932 0.6052 Untitled_3::O6 0.5523 0.4945 0.8518 Untitled_4::C1 0.9196 0.8471 0.5452 Untitled_4::H1 0.9041 -0.0350 0.7029 Untitled_4::C2 0.8913 0.8794 0.6148 Untitled_4::H2 0.8370 0.8607 0.6404 Untitled_4::C3 0.9303 0.9401 0.6510 Untitled_4::C4 -0.0102 0.8778 0.5170 Untitled_4::H3 0.0115 0.8551 0.4623 Untitled_4::C5 0.0309 0.9368 0.5556 Untitled_4::H4 0.0860 0.9569 0.5326 Untitled_4::C6 0.0008 -0.0303 0.6235 Untitled_4::O1 0.0252 0.0362 0.6623 Untitled_4::C7 0.0890 0.0704 0.6978 Untitled_4::H5 0.1048 0.2450 0.7883 Untitled_4::C8 0.0743 0.1472 0.7212 Untitled_4::H6 0.0215 0.1759 0.7021 Untitled_4::C9 0.1230 0.1867 0.7719 Untitled_4::C10 0.1602 0.0382 0.7202 Untitled_4::H7 0.1766 -0.0192 0.6992 Untitled_4::C11 0.2080 0.0786 0.7737 Untitled_4::H8 0.2602 0.0480 0.7933 Untitled_4::C12 0.1895 0.1524 0.8050 Untitled_4::C13 0.2216 0.1857 0.8839 Untitled_4::C14 0.2831 0.2521 0.8933 Untitled_4::H9 0.3084 0.4028 0.0210 Untitled_4::C15 0.2676 0.3153 0.9424 Untitled_4::H10 0.2084 0.3284 0.9597 Untitled_4::C16 0.3251 0.3605 0.9775 Untitled_4::C17 0.3623 0.2382 0.8781 Untitled_4::H11 0.3800 0.1884 0.8434 Untitled_4::C18 0.4206 0.2823 0.9122 Untitled_4::H12 0.4813 0.2670 0.9025 Untitled_4::C19 0.4028 0.3445 0.9615 Untitled_4::O2 0.4669 0.3816 0.9916 Untitled_4::C20 0.4679 0.4489 0.0346 Untitled_4::H13 0.3765 0.6161 0.0844 Untitled_4::C21 0.4103 0.5060 0.0370 Untitled_4::H14 0.3586 0.5025 0.0008 Untitled_4::C22 0.4211 0.5717 0.0829 Untitled_4::C23 0.5374 0.4612 0.0746 Untitled_4::H15 0.5833 0.4182 0.0689 Untitled_4::C24 0.5496 0.5278 0.1177 Untitled_4::H16 0.6046 0.5376 0.1468 Untitled_4::C25 0.4909 0.5837 0.1227 Untitled_4::C26 0.1499 0.2103 0.9312 Untitled_4::C27 0.2630 0.1199 0.9281 Untitled_4::H17 0.1666 0.2227 -0.0089 Untitled_4::H18 0.1070 0.1639 0.9340 Untitled_4::H19 0.1209 0.2620 0.9081 Untitled_4::H20 0.2803 0.1416 -0.0145 Untitled_4::H21 0.3162 0.1028 0.8983 Untitled_4::H22 0.2263 0.0687 0.9358 Untitled_4::C28 0.5609 0.3866 0.3639 Untitled_4::H23 0.5466 0.5820 0.3382 Untitled_4::C29 0.5325 0.4582 0.3391 Untitled_4::C30 0.5689 0.5278 0.3612 Untitled_4::C31 0.6215 0.3841 0.4178 Untitled_4::H24 0.6461 0.3296 0.4392 Untitled_4::C32 0.6564 0.4543 0.4416 Untitled_4::H25 0.7006 0.4503 0.4865 Untitled_4::C33 0.6366 0.5275 0.4091 Untitled_4::C34 0.5201 0.3233 0.3203 Untitled_4::C35 0.4678 0.4423 0.2821 Untitled_4::N1 0.4619 0.3596 0.2721 Untitled_4::O3 0.4277 0.4896 0.2482 Untitled_4::O4 0.5349 0.2542 0.3233 Untitled_4::C36 0.6956 0.5962 0.4149 Untitled_4::C37 0.7169 0.6375 0.4833 Untitled_4::H26 0.6847 0.6271 0.5364 Untitled_4::C38 0.7781 0.6924 0.4812 Untitled_4::C39 0.7366 0.6177 0.3467 Untitled_4::H27 0.7166 0.5984 0.2899 Untitled_4::C40 0.8053 0.6618 0.3480 Untitled_4::H28 0.8415 0.6686 0.2966 Untitled_4::C41 0.8270 0.6972 0.4167 Untitled_4::C42 0.8905 0.7553 0.4303 Untitled_4::C43 0.8008 0.7628 0.5264 Untitled_4::N2 0.8792 0.7845 0.5065 Untitled_4::O5 0.7577 0.8071 0.5601 Untitled_4::O6 -0.0620 0.7778 0.3826 Untitled_5::C1 0.8504 0.1577 0.4931 Untitled_5::H1 0.9033 0.1541 0.6824 Untitled_5::C2 0.8619 0.1291 0.5681 Untitled_5::H2 0.8422 0.0713 0.5835 Untitled_5::C3 0.8980 0.1753 0.6232 Untitled_5::C4 0.8805 0.2310 0.4732 Untitled_5::H3 0.8724 0.2540 0.4149 Untitled_5::C5 0.9172 0.2773 0.5290 Untitled_5::H4 0.9363 0.3357 0.5134 Untitled_5::C6 0.9252 0.2495 0.6050 Untitled_5::O1 -0.0498 0.2927 0.6687 Untitled_5::C7 0.0202 0.3323 0.6742 Untitled_5::H5 0.1847 0.3804 0.5805 Untitled_5::C8 0.0769 0.3336 0.6166 Untitled_5::H6 0.0681 0.3029 0.5619 Untitled_5::C9 0.1437 0.3778 0.6287 Untitled_5::C10 0.0340 0.3716 0.7442 Untitled_5::H7 -0.0094 0.3684 0.7903 Untitled_5::C11 0.1011 0.4164 0.7544 Untitled_5::H8 0.1079 0.4489 0.8084 Untitled_5::C12 0.1571 0.4230 0.6957 Untitled_5::C13 0.2178 0.4893 0.6871 Untitled_5::C14 0.2522 0.5394 0.7548 Untitled_5::H9 0.4268 0.5582 0.8518 Untitled_5::C15 0.3228 0.5214 0.7924 Untitled_5::H10 0.3452 0.4620 0.7899 Untitled_5::C16 0.3709 0.5771 0.8287 Untitled_5::C17 0.2290 0.6171 0.7623 Untitled_5::H11 0.1759 0.6368 0.7350 Untitled_5::C18 0.2750 0.6732 0.7978 Untitled_5::H12 0.2571 0.7338 0.7971 Untitled_5::C19 0.3475 0.6553 0.8291 Untitled_5::O2 0.3880 0.7217 0.8497 Untitled_5::C20 0.4534 0.7355 0.8933 Untitled_5::H13 0.6010 0.6641 0.0015 Untitled_5::C21 0.5019 0.6819 0.9295 Untitled_5::H14 0.4926 0.6198 0.9248 Untitled_5::C22 0.5644 0.7078 0.9744 Untitled_5::C23 0.4705 0.8147 0.9018 Untitled_5::H15 0.4341 0.8565 0.8711 Untitled_5::C24 0.5314 0.8406 0.9479 Untitled_5::H16 0.5416 0.9027 0.9536 Untitled_5::C25 0.5803 0.7870 0.9860 Untitled_5::C26 0.2895 0.4598 0.6423 Untitled_5::C27 0.1728 0.5443 0.6318 Untitled_5::H17 0.3351 0.5038 0.6429 Untitled_5::H18 0.2762 0.4483 0.5813 Untitled_5::H19 0.3145 0.4076 0.6681 Untitled_5::H20 0.2091 0.5920 0.6112 Untitled_5::H21 0.1212 0.5678 0.6606 Untitled_5::H22 0.1524 0.5115 0.5812 Untitled_5::C28 0.5071 0.7873 0.1802 Untitled_5::H23 0.6624 0.7801 0.3020 Untitled_5::C29 0.5637 0.7566 0.2291 Untitled_5::C30 0.6148 0.8048 0.2686 Untitled_5::C31 0.4981 0.8654 0.1695 Untitled_5::H24 0.4587 0.8855 0.1248 Untitled_5::C32 0.5446 0.9145 0.2126 Untitled_5::H25 0.5339 0.9768 0.2109 Untitled_5::C33 0.6066 0.8860 0.2581 Untitled_5::C34 0.4692 0.7252 0.1366 Untitled_5::C35 0.5655 0.6719 0.2134 Untitled_5::N1 0.5039 0.6551 0.1614 Untitled_5::O3 0.6123 0.6246 0.2374 Untitled_5::O4 0.4193 0.7328 0.0869 Untitled_5::C36 0.6610 0.9467 0.2838 Untitled_5::C37 0.7041 0.9457 0.3534 Untitled_5::H26 0.7078 0.8936 0.3888 Untitled_5::C38 0.7405 0.0145 0.3752 Untitled_5::C39 0.6669 0.0120 0.2341 Untitled_5::H27 0.6462 0.0071 0.1747 Untitled_5::C40 0.7007 0.0813 0.2577 Untitled_5::H28 0.7046 0.1322 0.2203 Untitled_5::C41 0.7329 0.0820 0.3310 Untitled_5::C42 0.7670 0.1473 0.3739 Untitled_5::C43 0.7919 0.0331 0.4417 Untitled_5::N2 0.8062 0.1144 0.4385 Untitled_5::O5 0.8182 0.9875 0.4891 Untitled_5::O6 0.7608 0.2164 0.3595 Untitled_6::C1 0.0903 0.2566 0.3443 Untitled_6::H1 0.1601 0.4221 0.2601 Untitled_6::C2 0.0966 0.3196 0.2926 Untitled_6::H2 0.0572 0.3241 0.2439 Untitled_6::C3 0.1549 0.3750 0.3019 Untitled_6::C4 0.1409 0.2546 0.4085 Untitled_6::H3 0.1355 0.2079 0.4504 Untitled_6::C5 0.1996 0.3099 0.4166 Untitled_6::H4 0.2422 0.3044 0.4633 Untitled_6::C6 0.2087 0.3688 0.3619 Untitled_6::O1 0.2769 0.4113 0.3587 Untitled_6::C7 0.2997 0.4686 0.4108 Untitled_6::H5 0.2656 0.6569 0.4497 Untitled_6::C8 0.2643 0.5409 0.4091 Untitled_6::H6 0.2130 0.5495 0.3733 Untitled_6::C9 0.2958 0.6018 0.4519 Untitled_6::C10 0.3648 0.4574 0.4573 Untitled_6::H7 0.3897 0.3994 0.4613 Untitled_6::C11 0.3971 0.5201 0.4986 Untitled_6::H8 0.4482 0.5099 0.5346 Untitled_6::C12 0.3637 0.5940 0.4962 Untitled_6::C13 0.3919 0.6630 0.5452 Untitled_6::C14 0.4745 0.6624 0.5778 Untitled_6::H9 0.5695 0.6873 0.7509 Untitled_6::C15 0.4907 0.6572 0.6573 Untitled_6::H10 0.4489 0.6307 0.6969 Untitled_6::C16 0.5578 0.6906 0.6888 Untitled_6::C17 0.5325 0.6943 0.5305 Untitled_6::H11 0.5234 0.6961 0.4679 Untitled_6::C18 0.5961 0.7327 0.5610 Untitled_6::H12 0.6349 0.7651 0.5229 Untitled_6::C19 0.6079 0.7331 0.6414 Untitled_6::O2 0.6728 0.7691 0.6710 Untitled_6::C20 0.6733 0.8374 0.7131 Untitled_6::H13 0.7309 0.0260 0.7008 Untitled_6::C21 0.6954 0.9081 0.6792 Untitled_6::H14 0.7043 0.9131 0.6168 Untitled_6::C22 0.7103 0.9718 0.7269 Untitled_6::C23 0.6639 0.8322 0.7930 Untitled_6::H15 0.6470 0.7766 0.8178 Untitled_6::C24 0.6796 0.8961 0.8399 Untitled_6::H16 0.6757 0.8900 0.9024 Untitled_6::C25 0.7034 0.9662 0.8072 Untitled_6::C26 0.3890 0.7399 0.4994 Untitled_6::C27 0.3332 0.6739 0.6120 Untitled_6::H17 0.4152 0.7854 0.5355 Untitled_6::H18 0.3289 0.7552 0.4884 Untitled_6::H19 0.4203 0.7392 0.4440 Untitled_6::H20 0.3484 0.7221 0.6510 Untitled_6::H21 0.3279 0.6212 0.6469 Untitled_6::H22 0.2754 0.6871 0.5885 Untitled_6::C28 0.7513 0.8085 0.1171 Untitled_6::H23 0.7729 0.0054 0.1180 Untitled_6::C29 0.7398 0.8862 0.0989 Untitled_6::C30 0.7861 0.9448 0.1304 Untitled_6::C31 0.8129 0.7862 0.1637 Untitled_6::H24 0.8221 0.7254 0.1779 Untitled_6::C32 0.8615 0.8441 0.1931 Untitled_6::H25 0.9117 0.8254 0.2267 Untitled_6::C33 0.8479 0.9243 0.1815 Untitled_6::C34 0.6898 0.7609 0.0809 Untitled_6::C35 0.6700 0.8895 0.0482 Untitled_6::N1 0.6443 0.8114 0.0341 Untitled_6::O3 0.6396 0.9481 0.0227 Untitled_6::O4 0.6796 0.6915 0.0904 Untitled_6::C36 0.8948 0.9801 0.2296 Untitled_6::C37 0.9160 0.0577 0.2100 Untitled_6::H26 0.8988 0.0821 0.1543 Untitled_6::C38 0.9605 0.1016 0.2625 Untitled_6::C39 0.9179 0.9527 0.3034 Untitled_6::H27 0.8999 0.8952 0.3224 Untitled_6::C40 0.9612 0.9963 0.3557 Untitled_6::H28 -0.0238 0.9743 0.4130 Untitled_6::C41 -0.0170 0.0703 0.3338 Untitled_6::C42 0.0284 0.1271 0.3791 Untitled_6::C43 0.9927 0.1827 0.2610 Untitled_6::N2 0.0382 0.1929 0.3299 Untitled_6::O5 0.9817 0.2329 0.2126 Untitled_6::O6 0.0515 0.1200 0.4454 H_head -0.0133 0.7165 0.6639 H_tail 0.7183 0.0149 0.8443 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 There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -3269.612536 eV for C258N12O36H170 cell Electronic contributions: Empirical Formula Cell C129N6O18H85 (C129N6O18H85)2 ----------------- ----------------- VASP Energy -1634.806268 -3269.612536 eV = -157734.788 -315469.576 kJ/mol Density: 1.300 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: -2.080 GPa = -20.801 kbar XX YY ZZ YZ XZ XY Stress: 2.401 2.508 1.331 1.695 1.579 2.201 GPa = 24.013 25.076 13.313 16.953 15.794 22.011 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) ----- -------- -------- -------- -------- -------- -------- Untitled_1::C1 -0.0028 -0.0022 -0.0024 -0.0489 -0.0386 -0.0413 Untitled_1::H1 -0.0027 0.0000 -0.0006 -0.0474 0.0002 -0.0105 Untitled_1::C2 0.0045 -0.0013 0.0103 0.0777 -0.0217 0.1774 Untitled_1::H2 -0.0017 0.0000 -0.0064 -0.0295 0.0003 -0.1110 Untitled_1::C3 0.0031 -0.0023 0.0023 0.0535 -0.0393 0.0397 Untitled_1::C4 0.0044 0.0045 -0.0030 0.0753 0.0782 -0.0523 Untitled_1::H3 -0.0059 0.0027 0.0008 -0.1020 0.0468 0.0144 Untitled_1::C5 0.0044 -0.0012 -0.0048 0.0761 -0.0200 -0.0819 Untitled_1::H4 0.0007 -0.0014 -0.0018 0.0127 -0.0237 -0.0309 Untitled_1::C6 -0.0122 -0.0059 -0.0047 -0.2101 -0.1015 -0.0812 Untitled_1::O1 0.0110 0.0075 0.0001 0.1889 0.1296 0.0016 Untitled_1::C7 -0.0004 -0.0034 -0.0048 -0.0067 -0.0591 -0.0834 Untitled_1::H5 0.0021 -0.0004 -0.0038 0.0360 -0.0066 -0.0652 Untitled_1::C8 0.0024 -0.0004 -0.0035 0.0409 -0.0076 -0.0598 Untitled_1::H6 -0.0011 0.0047 -0.0088 -0.0189 0.0818 -0.1516 Untitled_1::C9 -0.0048 -0.0027 -0.0051 -0.0830 -0.0468 -0.0878 Untitled_1::C10 0.0091 -0.0047 -0.0006 0.1574 -0.0803 -0.0110 Untitled_1::H7 -0.0077 0.0018 0.0000 -0.1333 0.0317 0.0006 Untitled_1::C11 -0.0010 -0.0042 -0.0048 -0.0169 -0.0729 -0.0830 Untitled_1::H8 0.0002 -0.0034 0.0009 0.0033 -0.0592 0.0163 Untitled_1::C12 0.0029 0.0067 0.0111 0.0492 0.1155 0.1922 Untitled_1::C13 -0.0005 -0.0068 -0.0048 -0.0082 -0.1171 -0.0832 Untitled_1::C14 0.0129 0.0023 -0.0021 0.2226 0.0388 -0.0362 Untitled_1::H9 0.0018 -0.0001 -0.0010 0.0302 -0.0019 -0.0178 Untitled_1::C15 -0.0274 -0.0010 -0.0042 -0.4719 -0.0170 -0.0716 Untitled_1::H10 0.0020 0.0039 0.0131 0.0339 0.0669 0.2263 Untitled_1::C16 0.0090 -0.0069 0.0003 0.1553 -0.1188 0.0045 Untitled_1::C17 -0.0036 -0.0145 -0.0010 -0.0613 -0.2502 -0.0174 Untitled_1::H11 -0.0040 0.0094 0.0044 -0.0691 0.1628 0.0760 Untitled_1::C18 -0.0026 0.0043 0.0169 -0.0440 0.0745 0.2919 Untitled_1::H12 0.0040 -0.0060 -0.0041 0.0691 -0.1039 -0.0711 Untitled_1::C19 -0.0007 0.0045 0.0087 -0.0125 0.0779 0.1493 Untitled_1::O2 0.0034 0.0055 -0.0056 0.0593 0.0947 -0.0968 Untitled_1::C20 0.0009 0.0015 0.0087 0.0148 0.0261 0.1503 Untitled_1::H13 -0.0015 0.0005 -0.0017 -0.0255 0.0087 -0.0298 Untitled_1::C21 -0.0045 -0.0057 0.0017 -0.0775 -0.0983 0.0299 Untitled_1::H14 -0.0049 0.0001 -0.0020 -0.0846 0.0026 -0.0337 Untitled_1::C22 -0.0059 0.0031 0.0092 -0.1012 0.0534 0.1579 Untitled_1::C23 -0.0064 -0.0031 -0.0024 -0.1108 -0.0541 -0.0410 Untitled_1::H15 -0.0003 0.0001 0.0024 -0.0059 0.0010 0.0412 Untitled_1::C24 -0.0040 0.0041 -0.0031 -0.0692 0.0707 -0.0526 Untitled_1::H16 0.0003 0.0010 0.0037 0.0053 0.0169 0.0646 Untitled_1::C25 0.0117 0.0065 -0.0032 0.2014 0.1125 -0.0560 Untitled_1::C26 -0.0090 0.0012 -0.0026 -0.1551 0.0201 -0.0447 Untitled_1::C27 0.0060 -0.0027 -0.0039 0.1039 -0.0472 -0.0674 Untitled_1::H17 0.0030 0.0027 -0.0003 0.0513 0.0457 -0.0049 Untitled_1::H18 -0.0009 0.0005 0.0105 -0.0164 0.0081 0.1809 Untitled_1::H19 -0.0001 0.0037 -0.0014 -0.0024 0.0643 -0.0249 Untitled_1::H20 0.0049 0.0068 0.0015 0.0850 0.1174 0.0266 Untitled_1::H21 -0.0026 0.0015 0.0128 -0.0448 0.0253 0.2207 Untitled_1::H22 -0.0003 0.0009 0.0103 -0.0052 0.0154 0.1783 Untitled_1::C28 0.0094 0.0028 0.0026 0.1629 0.0477 0.0443 Untitled_1::H23 0.0076 0.0124 -0.0020 0.1310 0.2138 -0.0342 Untitled_1::C29 -0.0007 -0.0019 0.0056 -0.0118 -0.0329 0.0963 Untitled_1::C30 0.0021 -0.0005 0.0019 0.0361 -0.0080 0.0324 Untitled_1::C31 -0.0003 -0.0011 -0.0100 -0.0044 -0.0196 -0.1730 Untitled_1::H24 0.0011 0.0013 0.0029 0.0191 0.0217 0.0504 Untitled_1::C32 0.0037 0.0092 -0.0086 0.0638 0.1581 -0.1487 Untitled_1::H25 0.0031 -0.0029 0.0025 0.0529 -0.0497 0.0429 Untitled_1::C33 -0.0044 -0.0068 -0.0003 -0.0759 -0.1180 -0.0056 Untitled_1::C34 -0.0206 -0.0460 -0.0002 -0.3544 -0.7936 -0.0036 Untitled_1::C35 0.0078 0.0269 -0.0118 0.1347 0.4640 -0.2032 Untitled_1::N1 0.0000 -0.0001 0.0033 0.0002 -0.0016 0.0571 Untitled_1::O3 0.0037 -0.0142 0.0075 0.0635 -0.2447 0.1290 Untitled_1::O4 0.0174 0.0346 0.0038 0.3008 0.5964 0.0653 Untitled_1::C36 -0.0007 -0.0002 -0.0133 -0.0112 -0.0041 -0.2294 Untitled_1::C37 -0.0029 -0.0029 0.0050 -0.0502 -0.0495 0.0855 Untitled_1::H26 0.0042 -0.0025 -0.0063 0.0719 -0.0430 -0.1087 Untitled_1::C38 -0.0055 -0.0037 0.0007 -0.0949 -0.0645 0.0122 Untitled_1::C39 0.0041 0.0087 -0.0062 0.0701 0.1501 -0.1064 Untitled_1::H27 -0.0036 -0.0025 -0.0015 -0.0619 -0.0429 -0.0258 Untitled_1::C40 0.0049 0.0073 -0.0081 0.0842 0.1260 -0.1401 Untitled_1::H28 0.0000 0.0008 0.0012 0.0003 0.0144 0.0200 Untitled_1::C41 -0.0009 -0.0035 0.0011 -0.0159 -0.0610 0.0193 Untitled_1::C42 0.0002 0.0073 0.0303 0.0042 0.1251 0.5219 Untitled_1::C43 0.0112 0.0129 -0.0418 0.1936 0.2227 -0.7207 Untitled_1::N2 0.0110 0.0101 -0.0037 0.1900 0.1742 -0.0641 Untitled_1::O5 -0.0030 -0.0082 0.0246 -0.0524 -0.1410 0.4234 Untitled_1::O6 -0.0079 -0.0037 -0.0218 -0.1369 -0.0632 -0.3758 Untitled_2::C1 0.0026 0.0010 0.0024 0.0448 0.0179 0.0412 Untitled_2::H1 -0.0017 0.0007 0.0011 -0.0295 0.0125 0.0193 Untitled_2::C2 0.0071 0.0044 0.0018 0.1218 0.0756 0.0315 Untitled_2::H2 0.0018 -0.0009 -0.0008 0.0307 -0.0157 -0.0131 Untitled_2::C3 0.0041 0.0013 -0.0027 0.0712 0.0230 -0.0464 Untitled_2::C4 -0.0023 -0.0010 0.0066 -0.0402 -0.0175 0.1141 Untitled_2::H3 0.0024 -0.0029 0.0006 0.0413 -0.0503 0.0107 Untitled_2::C5 0.0003 -0.0008 -0.0004 0.0055 -0.0130 -0.0066 Untitled_2::H4 0.0041 0.0000 -0.0022 0.0701 0.0006 -0.0385 Untitled_2::C6 -0.0040 -0.0038 -0.0036 -0.0682 -0.0652 -0.0616 Untitled_2::O1 -0.0015 -0.0022 0.0062 -0.0263 -0.0385 0.1061 Untitled_2::C7 -0.0025 0.0061 0.0061 -0.0426 0.1043 0.1060 Untitled_2::H5 -0.0013 0.0039 -0.0037 -0.0220 0.0672 -0.0632 Untitled_2::C8 0.0012 0.0017 -0.0024 0.0208 0.0286 -0.0418 Untitled_2::H6 0.0068 0.0001 -0.0046 0.1177 0.0009 -0.0797 Untitled_2::C9 0.0043 0.0038 0.0019 0.0750 0.0651 0.0323 Untitled_2::C10 0.0064 0.0035 0.0076 0.1099 0.0605 0.1304 Untitled_2::H7 0.0017 -0.0036 0.0055 0.0293 -0.0625 0.0945 Untitled_2::C11 0.0012 -0.0032 0.0028 0.0215 -0.0554 0.0482 Untitled_2::H8 0.0038 -0.0036 0.0028 0.0654 -0.0624 0.0485 Untitled_2::C12 -0.0039 0.0001 -0.0010 -0.0680 0.0020 -0.0177 Untitled_2::C13 -0.0017 -0.0025 -0.0005 -0.0286 -0.0423 -0.0092 Untitled_2::C14 0.0028 0.0027 0.0036 0.0491 0.0459 0.0623 Untitled_2::H9 -0.0031 -0.0003 -0.0026 -0.0530 -0.0049 -0.0449 Untitled_2::C15 0.0004 -0.0070 -0.0059 0.0068 -0.1211 -0.1023 Untitled_2::H10 -0.0014 0.0023 -0.0030 -0.0233 0.0404 -0.0522 Untitled_2::C16 0.0010 0.0012 0.0036 0.0167 0.0213 0.0620 Untitled_2::C17 -0.0014 -0.0050 -0.0012 -0.0242 -0.0864 -0.0207 Untitled_2::H11 -0.0012 -0.0022 0.0008 -0.0209 -0.0383 0.0146 Untitled_2::C18 -0.0032 0.0018 0.0013 -0.0552 0.0306 0.0230 Untitled_2::H12 -0.0003 -0.0016 -0.0031 -0.0053 -0.0271 -0.0537 Untitled_2::C19 0.0009 -0.0015 -0.0026 0.0158 -0.0256 -0.0451 Untitled_2::O2 0.0053 0.0024 0.0108 0.0911 0.0407 0.1862 Untitled_2::C20 -0.0086 -0.0017 -0.0053 -0.1477 -0.0296 -0.0909 Untitled_2::H13 -0.0005 0.0016 0.0008 -0.0081 0.0277 0.0139 Untitled_2::C21 0.0005 -0.0046 -0.0117 0.0082 -0.0796 -0.2019 Untitled_2::H14 -0.0015 0.0003 0.0032 -0.0263 0.0059 0.0547 Untitled_2::C22 0.0016 0.0057 -0.0005 0.0284 0.0989 -0.0091 Untitled_2::C23 -0.0023 -0.0037 -0.0046 -0.0395 -0.0638 -0.0797 Untitled_2::H15 0.0013 0.0059 -0.0014 0.0217 0.1012 -0.0233 Untitled_2::C24 -0.0010 -0.0010 0.0060 -0.0164 -0.0167 0.1033 Untitled_2::H16 0.0036 -0.0001 0.0010 0.0624 -0.0022 0.0166 Untitled_2::C25 0.0006 0.0035 0.0026 0.0095 0.0596 0.0443 Untitled_2::C26 0.0008 -0.0025 -0.0009 0.0132 -0.0423 -0.0148 Untitled_2::C27 0.0034 -0.0020 -0.0010 0.0592 -0.0338 -0.0165 Untitled_2::H17 -0.0022 -0.0009 0.0046 -0.0383 -0.0152 0.0800 Untitled_2::H18 0.0056 -0.0051 0.0010 0.0959 -0.0883 0.0166 Untitled_2::H19 -0.0050 -0.0041 0.0025 -0.0862 -0.0711 0.0439 Untitled_2::H20 0.0034 -0.0007 0.0004 0.0584 -0.0119 0.0076 Untitled_2::H21 -0.0018 -0.0011 -0.0007 -0.0317 -0.0195 -0.0115 Untitled_2::H22 -0.0008 -0.0048 0.0034 -0.0135 -0.0827 0.0594 Untitled_2::C28 0.0074 -0.0048 -0.0004 0.1275 -0.0826 -0.0064 Untitled_2::H23 0.0002 0.0022 0.0023 0.0028 0.0387 0.0403 Untitled_2::C29 -0.0026 -0.0073 -0.0021 -0.0454 -0.1267 -0.0355 Untitled_2::C30 -0.0002 0.0013 0.0012 -0.0042 0.0217 0.0211 Untitled_2::C31 -0.0043 -0.0021 0.0052 -0.0741 -0.0354 0.0896 Untitled_2::H24 0.0078 0.0019 0.0020 0.1337 0.0327 0.0342 Untitled_2::C32 -0.0011 0.0031 0.0025 -0.0185 0.0541 0.0427 Untitled_2::H25 -0.0107 0.0022 0.0052 -0.1851 0.0384 0.0905 Untitled_2::C33 0.0052 -0.0016 -0.0063 0.0905 -0.0267 -0.1083 Untitled_2::C34 0.0016 0.0031 0.0083 0.0276 0.0543 0.1435 Untitled_2::C35 0.0002 0.0024 -0.0021 0.0035 0.0411 -0.0364 Untitled_2::N1 0.0040 -0.0040 -0.0117 0.0684 -0.0684 -0.2010 Untitled_2::O3 -0.0004 0.0030 0.0031 -0.0071 0.0517 0.0541 Untitled_2::O4 -0.0063 0.0004 -0.0017 -0.1082 0.0071 -0.0289 Untitled_2::C36 -0.0030 -0.0078 -0.0066 -0.0524 -0.1352 -0.1142 Untitled_2::C37 -0.0011 -0.0059 -0.0034 -0.0195 -0.1019 -0.0585 Untitled_2::H26 -0.0019 -0.0049 0.0015 -0.0336 -0.0845 0.0262 Untitled_2::C38 0.0043 0.0074 0.0106 0.0748 0.1275 0.1827 Untitled_2::C39 -0.0035 -0.0063 0.0018 -0.0596 -0.1082 0.0313 Untitled_2::H27 -0.0005 0.0006 0.0083 -0.0084 0.0102 0.1435 Untitled_2::C40 -0.0031 -0.0006 -0.0010 -0.0529 -0.0100 -0.0177 Untitled_2::H28 -0.0064 0.0020 -0.0068 -0.1103 0.0349 -0.1168 Untitled_2::C41 0.0027 0.0019 -0.0088 0.0473 0.0332 -0.1519 Untitled_2::C42 0.0032 -0.0003 0.0014 0.0550 -0.0046 0.0237 Untitled_2::C43 -0.0019 -0.0069 0.0012 -0.0321 -0.1188 0.0213 Untitled_2::N2 0.0002 -0.0005 -0.0036 0.0034 -0.0086 -0.0615 Untitled_2::O5 0.0038 -0.0078 0.0016 0.0660 -0.1354 0.0275 Untitled_2::O6 0.0043 0.0002 -0.0034 0.0746 0.0032 -0.0578 Untitled_3::C1 -0.0084 -0.0060 0.0046 -0.1450 -0.1031 0.0791 Untitled_3::H1 0.0024 0.0016 -0.0048 0.0416 0.0282 -0.0819 Untitled_3::C2 -0.0023 0.0024 0.0082 -0.0395 0.0421 0.1406 Untitled_3::H2 -0.0008 -0.0033 -0.0052 -0.0141 -0.0574 -0.0901 Untitled_3::C3 0.0024 0.0019 0.0024 0.0421 0.0329 0.0412 Untitled_3::C4 0.0004 -0.0001 -0.0046 0.0064 -0.0014 -0.0786 Untitled_3::H3 -0.0027 0.0048 0.0016 -0.0461 0.0835 0.0281 Untitled_3::C5 0.0039 0.0041 -0.0053 0.0680 0.0711 -0.0915 Untitled_3::H4 -0.0019 0.0060 0.0066 -0.0327 0.1042 0.1139 Untitled_3::C6 0.0074 0.0038 -0.0014 0.1284 0.0659 -0.0235 Untitled_3::O1 -0.0036 -0.0023 0.0058 -0.0624 -0.0394 0.0999 Untitled_3::C7 0.0073 0.0038 0.0074 0.1254 0.0656 0.1272 Untitled_3::H5 0.0038 -0.0042 0.0082 0.0649 -0.0732 0.1411 Untitled_3::C8 0.0029 0.0034 0.0003 0.0505 0.0579 0.0054 Untitled_3::H6 0.0007 0.0035 -0.0022 0.0124 0.0607 -0.0387 Untitled_3::C9 0.0005 -0.0030 -0.0044 0.0092 -0.0516 -0.0753 Untitled_3::C10 0.0012 -0.0016 0.0046 0.0199 -0.0280 0.0795 Untitled_3::H7 0.0046 0.0013 -0.0068 0.0785 0.0217 -0.1172 Untitled_3::C11 0.0032 -0.0015 -0.0018 0.0559 -0.0260 -0.0302 Untitled_3::H8 0.0025 -0.0050 0.0014 0.0424 -0.0866 0.0240 Untitled_3::C12 -0.0066 -0.0039 -0.0020 -0.1139 -0.0667 -0.0351 Untitled_3::C13 0.0068 0.0032 0.0079 0.1178 0.0551 0.1354 Untitled_3::C14 -0.0003 0.0066 -0.0030 -0.0049 0.1141 -0.0516 Untitled_3::H9 -0.0008 0.0007 -0.0017 -0.0142 0.0114 -0.0299 Untitled_3::C15 -0.0006 0.0003 -0.0090 -0.0102 0.0045 -0.1557 Untitled_3::H10 -0.0055 0.0070 -0.0006 -0.0943 0.1204 -0.0108 Untitled_3::C16 0.0036 0.0011 -0.0012 0.0620 0.0186 -0.0205 Untitled_3::C17 -0.0067 0.0006 -0.0041 -0.1163 0.0098 -0.0715 Untitled_3::H11 -0.0004 0.0004 0.0041 -0.0069 0.0069 0.0714 Untitled_3::C18 0.0015 -0.0027 0.0009 0.0256 -0.0461 0.0157 Untitled_3::H12 0.0030 -0.0008 0.0030 0.0518 -0.0136 0.0523 Untitled_3::C19 0.0021 -0.0001 0.0020 0.0369 -0.0012 0.0350 Untitled_3::O2 -0.0085 0.0024 0.0008 -0.1464 0.0405 0.0145 Untitled_3::C20 -0.0005 0.0046 0.0024 -0.0093 0.0793 0.0422 Untitled_3::H13 -0.0067 -0.0050 0.0072 -0.1155 -0.0855 0.1242 Untitled_3::C21 0.0013 -0.0018 0.0024 0.0231 -0.0318 0.0407 Untitled_3::H14 0.0016 -0.0032 -0.0057 0.0279 -0.0560 -0.0976 Untitled_3::C22 0.0012 0.0018 0.0043 0.0215 0.0304 0.0741 Untitled_3::C23 -0.0003 0.0006 -0.0032 -0.0054 0.0095 -0.0553 Untitled_3::H15 0.0067 -0.0008 -0.0076 0.1155 -0.0131 -0.1311 Untitled_3::C24 -0.0042 0.0015 -0.0039 -0.0718 0.0259 -0.0681 Untitled_3::H16 0.0009 -0.0055 0.0104 0.0156 -0.0947 0.1791 Untitled_3::C25 -0.0084 -0.0055 0.0009 -0.1447 -0.0951 0.0163 Untitled_3::C26 0.0011 0.0050 0.0014 0.0184 0.0858 0.0240 Untitled_3::C27 -0.0026 0.0022 0.0008 -0.0455 0.0383 0.0144 Untitled_3::H17 0.0000 0.0030 0.0005 0.0001 0.0526 0.0084 Untitled_3::H18 -0.0003 0.0015 -0.0012 -0.0060 0.0253 -0.0204 Untitled_3::H19 -0.0011 -0.0019 0.0023 -0.0194 -0.0321 0.0401 Untitled_3::H20 0.0062 0.0044 -0.0011 0.1072 0.0756 -0.0192 Untitled_3::H21 -0.0021 0.0047 0.0037 -0.0358 0.0810 0.0646 Untitled_3::H22 -0.0022 0.0018 -0.0052 -0.0378 0.0315 -0.0904 Untitled_3::C28 -0.0048 -0.0013 0.0050 -0.0824 -0.0230 0.0864 Untitled_3::H23 -0.0002 0.0034 -0.0011 -0.0042 0.0584 -0.0197 Untitled_3::C29 -0.0059 -0.0105 -0.0092 -0.1022 -0.1807 -0.1579 Untitled_3::C30 0.0040 0.0092 0.0081 0.0685 0.1585 0.1403 Untitled_3::C31 0.0011 -0.0006 -0.0024 0.0184 -0.0102 -0.0412 Untitled_3::H24 -0.0045 0.0075 -0.0003 -0.0777 0.1293 -0.0043 Untitled_3::C32 -0.0027 -0.0015 -0.0008 -0.0474 -0.0264 -0.0143 Untitled_3::H25 0.0053 -0.0032 -0.0014 0.0915 -0.0560 -0.0237 Untitled_3::C33 0.0061 0.0034 -0.0050 0.1059 0.0591 -0.0870 Untitled_3::C34 0.0292 0.0154 -0.0182 0.5031 0.2656 -0.3146 Untitled_3::C35 -0.0259 -0.0015 0.0445 -0.4462 -0.0258 0.7667 maximum gradient = 0.8875 Untitled_3::N1 -0.0024 -0.0015 -0.0027 -0.0409 -0.0260 -0.0470 Untitled_3::O3 0.0291 -0.0034 -0.0393 0.5024 -0.0592 -0.6773 Untitled_3::O4 -0.0216 -0.0181 0.0166 -0.3732 -0.3128 0.2858 Untitled_3::C36 -0.0132 -0.0101 0.0017 -0.2283 -0.1745 0.0291 Untitled_3::C37 -0.0017 -0.0013 -0.0004 -0.0299 -0.0230 -0.0062 Untitled_3::H26 0.0030 -0.0020 -0.0040 0.0513 -0.0352 -0.0693 Untitled_3::C38 0.0049 0.0036 0.0070 0.0852 0.0618 0.1210 Untitled_3::C39 -0.0022 -0.0011 -0.0030 -0.0381 -0.0183 -0.0526 Untitled_3::H27 0.0001 0.0019 -0.0055 0.0025 0.0326 -0.0945 Untitled_3::C40 0.0061 0.0055 0.0016 0.1044 0.0941 0.0282 Untitled_3::H28 -0.0031 -0.0056 -0.0060 -0.0543 -0.0972 -0.1034 Untitled_3::C41 0.0010 -0.0016 0.0020 0.0165 -0.0269 0.0349 Untitled_3::C42 0.0083 0.0003 -0.0155 0.1427 0.0058 -0.2672 Untitled_3::C43 -0.0138 -0.0029 0.0100 -0.2375 -0.0498 0.1722 Untitled_3::N2 -0.0024 -0.0000 0.0134 -0.0414 -0.0008 0.2316 Untitled_3::O5 0.0110 0.0070 -0.0188 0.1899 0.1199 -0.3243 Untitled_3::O6 -0.0045 0.0041 0.0107 -0.0772 0.0703 0.1840 Untitled_4::C1 0.0038 0.0042 0.0021 0.0663 0.0731 0.0358 Untitled_4::H1 0.0012 0.0041 -0.0023 0.0209 0.0711 -0.0404 Untitled_4::C2 0.0049 -0.0011 -0.0014 0.0848 -0.0188 -0.0246 Untitled_4::H2 -0.0012 -0.0034 -0.0030 -0.0206 -0.0579 -0.0525 Untitled_4::C3 -0.0056 -0.0041 -0.0005 -0.0961 -0.0701 -0.0092 Untitled_4::C4 0.0000 -0.0039 -0.0015 0.0001 -0.0673 -0.0253 Untitled_4::H3 0.0123 -0.0024 0.0031 0.2122 -0.0419 0.0538 Untitled_4::C5 -0.0034 0.0037 0.0055 -0.0579 0.0646 0.0940 Untitled_4::H4 -0.0021 0.0040 0.0000 -0.0365 0.0684 0.0004 Untitled_4::C6 -0.0008 0.0027 -0.0007 -0.0131 0.0462 -0.0121 Untitled_4::O1 0.0008 0.0098 -0.0073 0.0143 0.1691 -0.1251 Untitled_4::C7 -0.0000 0.0038 -0.0007 -0.0002 0.0658 -0.0124 Untitled_4::H5 0.0050 0.0002 0.0030 0.0866 0.0028 0.0514 Untitled_4::C8 0.0038 0.0020 -0.0045 0.0662 0.0343 -0.0772 Untitled_4::H6 0.0013 -0.0049 -0.0018 0.0223 -0.0850 -0.0317 Untitled_4::C9 0.0006 -0.0001 -0.0081 0.0106 -0.0019 -0.1404 Untitled_4::C10 0.0021 -0.0004 0.0031 0.0357 -0.0064 0.0531 Untitled_4::H7 0.0032 -0.0015 0.0052 0.0554 -0.0265 0.0893 Untitled_4::C11 0.0006 -0.0036 -0.0022 0.0112 -0.0615 -0.0382 Untitled_4::H8 -0.0038 0.0044 -0.0002 -0.0657 0.0756 -0.0034 Untitled_4::C12 -0.0026 0.0001 -0.0012 -0.0450 0.0024 -0.0201 Untitled_4::C13 0.0039 -0.0003 -0.0019 0.0665 -0.0044 -0.0328 Untitled_4::C14 0.0007 -0.0039 -0.0016 0.0127 -0.0677 -0.0279 Untitled_4::H9 -0.0020 0.0047 -0.0038 -0.0339 0.0805 -0.0656 Untitled_4::C15 -0.0032 0.0051 -0.0006 -0.0557 0.0879 -0.0099 Untitled_4::H10 -0.0006 0.0017 -0.0049 -0.0111 0.0301 -0.0851 Untitled_4::C16 0.0060 -0.0083 -0.0085 0.1033 -0.1425 -0.1470 Untitled_4::C17 -0.0046 0.0032 0.0009 -0.0796 0.0544 0.0152 Untitled_4::H11 0.0017 -0.0034 -0.0032 0.0290 -0.0588 -0.0555 Untitled_4::C18 0.0037 -0.0072 -0.0038 0.0635 -0.1238 -0.0650 Untitled_4::H12 -0.0056 0.0007 0.0009 -0.0964 0.0122 0.0159 Untitled_4::C19 -0.0068 -0.0005 0.0032 -0.1170 -0.0091 0.0555 Untitled_4::O2 0.0010 -0.0031 0.0046 0.0170 -0.0538 0.0801 Untitled_4::C20 -0.0025 0.0020 -0.0036 -0.0425 0.0352 -0.0622 Untitled_4::H13 -0.0002 -0.0059 -0.0010 -0.0040 -0.1022 -0.0177 Untitled_4::C21 -0.0015 -0.0009 0.0002 -0.0252 -0.0148 0.0043 Untitled_4::H14 0.0011 -0.0020 0.0067 0.0188 -0.0347 0.1147 Untitled_4::C22 -0.0009 -0.0020 -0.0065 -0.0152 -0.0351 -0.1116 Untitled_4::C23 0.0018 -0.0046 -0.0027 0.0309 -0.0788 -0.0463 Untitled_4::H15 -0.0023 -0.0035 0.0022 -0.0398 -0.0597 0.0376 Untitled_4::C24 0.0017 -0.0014 -0.0069 0.0301 -0.0235 -0.1184 Untitled_4::H16 -0.0008 -0.0016 -0.0035 -0.0139 -0.0280 -0.0606 Untitled_4::C25 0.0008 0.0020 -0.0064 0.0134 0.0341 -0.1111 Untitled_4::C26 -0.0015 -0.0028 -0.0037 -0.0266 -0.0484 -0.0645 Untitled_4::C27 -0.0026 -0.0015 0.0015 -0.0453 -0.0253 0.0261 Untitled_4::H17 0.0015 0.0007 0.0016 0.0255 0.0127 0.0283 Untitled_4::H18 -0.0008 -0.0020 -0.0028 -0.0136 -0.0351 -0.0482 Untitled_4::H19 0.0006 0.0013 -0.0047 0.0109 0.0225 -0.0819 Untitled_4::H20 -0.0031 -0.0052 -0.0002 -0.0530 -0.0895 -0.0029 Untitled_4::H21 -0.0021 -0.0031 -0.0060 -0.0359 -0.0543 -0.1039 Untitled_4::H22 -0.0072 -0.0015 -0.0029 -0.1249 -0.0255 -0.0507 Untitled_4::C28 0.0043 0.0045 -0.0057 0.0738 0.0773 -0.0982 Untitled_4::H23 0.0016 0.0010 0.0020 0.0268 0.0168 0.0349 Untitled_4::C29 0.0070 -0.0054 0.0003 0.1202 -0.0939 0.0052 Untitled_4::C30 0.0065 0.0075 -0.0020 0.1128 0.1298 -0.0338 Untitled_4::C31 0.0014 0.0069 -0.0004 0.0244 0.1190 -0.0073 Untitled_4::H24 -0.0102 0.0050 -0.0008 -0.1754 0.0862 -0.0137 Untitled_4::C32 -0.0059 0.0042 -0.0071 -0.1017 0.0721 -0.1231 Untitled_4::H25 0.0103 0.0046 -0.0112 0.1770 0.0796 -0.1939 Untitled_4::C33 -0.0012 -0.0003 -0.0017 -0.0201 -0.0049 -0.0292 Untitled_4::C34 -0.0073 0.0198 -0.0049 -0.1257 0.3409 -0.0846 Untitled_4::C35 0.0033 -0.0048 0.0050 0.0571 -0.0823 0.0857 Untitled_4::N1 0.0007 -0.0112 0.0039 0.0114 -0.1930 0.0672 Untitled_4::O3 -0.0118 0.0112 0.0027 -0.2039 0.1937 0.0469 Untitled_4::O4 -0.0024 -0.0158 0.0012 -0.0417 -0.2716 0.0212 Untitled_4::C36 -0.0095 0.0044 0.0015 -0.1643 0.0763 0.0258 Untitled_4::C37 0.0075 -0.0010 -0.0068 0.1287 -0.0176 -0.1179 Untitled_4::H26 -0.0004 0.0011 0.0057 -0.0068 0.0187 0.0976 Untitled_4::C38 0.0041 -0.0233 -0.0070 0.0701 -0.4016 -0.1207 Untitled_4::C39 0.0166 -0.0032 -0.0146 0.2869 -0.0559 -0.2510 Untitled_4::H27 0.0061 -0.0073 0.0191 0.1046 -0.1262 0.3286 Untitled_4::C40 -0.0172 -0.0059 0.0018 -0.2963 -0.1014 0.0309 Untitled_4::H28 -0.0097 0.0007 -0.0042 -0.1669 0.0118 -0.0732 Untitled_4::C41 0.0004 0.0163 -0.0084 0.0064 0.2818 -0.1448 Untitled_4::C42 -0.0218 -0.0071 0.0164 -0.3766 -0.1229 0.2834 Untitled_4::C43 -0.0179 0.0066 0.0116 -0.3094 0.1131 0.2001 Untitled_4::N2 0.0054 0.0066 -0.0097 0.0938 0.1132 -0.1668 Untitled_4::O5 -0.0005 -0.0117 -0.0025 -0.0081 -0.2025 -0.0423 Untitled_4::O6 0.0240 0.0006 -0.0074 0.4147 0.0112 -0.1277 Untitled_5::C1 0.0025 0.0118 -0.0060 0.0426 0.2030 -0.1031 Untitled_5::H1 0.0021 -0.0004 0.0046 0.0361 -0.0070 0.0801 Untitled_5::C2 -0.0084 0.0030 0.0070 -0.1455 0.0521 0.1206 Untitled_5::H2 -0.0021 0.0022 0.0013 -0.0361 0.0384 0.0218 Untitled_5::C3 -0.0028 -0.0005 -0.0003 -0.0483 -0.0088 -0.0050 Untitled_5::C4 0.0000 0.0045 0.0123 0.0003 0.0774 0.2120 Untitled_5::H3 -0.0000 0.0014 0.0047 -0.0008 0.0247 0.0811 Untitled_5::C5 -0.0006 -0.0008 0.0016 -0.0099 -0.0141 0.0270 Untitled_5::H4 0.0018 -0.0053 0.0013 0.0309 -0.0918 0.0217 Untitled_5::C6 -0.0024 0.0007 0.0033 -0.0409 0.0117 0.0569 Untitled_5::O1 0.0040 0.0053 0.0036 0.0693 0.0906 0.0615 Untitled_5::C7 -0.0059 0.0032 0.0014 -0.1011 0.0547 0.0242 Untitled_5::H5 -0.0019 -0.0020 0.0044 -0.0333 -0.0338 0.0753 Untitled_5::C8 0.0054 0.0058 0.0033 0.0938 0.0994 0.0575 Untitled_5::H6 0.0054 -0.0009 0.0036 0.0931 -0.0160 0.0622 Untitled_5::C9 -0.0008 -0.0058 -0.0078 -0.0139 -0.1001 -0.1351 Untitled_5::C10 -0.0030 0.0021 0.0032 -0.0515 0.0369 0.0548 Untitled_5::H7 0.0030 0.0015 -0.0037 0.0509 0.0265 -0.0630 Untitled_5::C11 -0.0019 0.0026 -0.0004 -0.0334 0.0450 -0.0075 Untitled_5::H8 -0.0016 0.0016 -0.0009 -0.0278 0.0268 -0.0154 Untitled_5::C12 -0.0008 0.0007 0.0008 -0.0139 0.0115 0.0133 Untitled_5::C13 -0.0058 -0.0039 -0.0096 -0.0992 -0.0669 -0.1649 Untitled_5::C14 0.0015 0.0011 -0.0004 0.0262 0.0196 -0.0076 Untitled_5::H9 -0.0083 0.0011 -0.0018 -0.1438 0.0185 -0.0309 Untitled_5::C15 0.0045 -0.0017 0.0075 0.0770 -0.0294 0.1297 Untitled_5::H10 -0.0026 0.0060 0.0004 -0.0441 0.1033 0.0075 Untitled_5::C16 -0.0112 -0.0039 -0.0017 -0.1923 -0.0668 -0.0286 Untitled_5::C17 0.0106 0.0044 0.0106 0.1824 0.0762 0.1822 Untitled_5::H11 -0.0020 0.0013 -0.0023 -0.0348 0.0222 -0.0397 Untitled_5::C18 -0.0080 -0.0032 -0.0052 -0.1376 -0.0558 -0.0898 Untitled_5::H12 0.0006 -0.0046 -0.0010 0.0104 -0.0793 -0.0168 Untitled_5::C19 0.0023 -0.0121 -0.0042 0.0390 -0.2086 -0.0722 Untitled_5::O2 0.0008 0.0035 0.0025 0.0137 0.0602 0.0423 Untitled_5::C20 0.0001 -0.0021 0.0033 0.0023 -0.0368 0.0573 Untitled_5::H13 -0.0051 0.0046 -0.0011 -0.0886 0.0792 -0.0196 Untitled_5::C21 0.0066 -0.0016 0.0010 0.1132 -0.0277 0.0168 Untitled_5::H14 0.0005 0.0004 0.0002 0.0090 0.0065 0.0036 Untitled_5::C22 0.0104 -0.0071 -0.0012 0.1794 -0.1224 -0.0215 Untitled_5::C23 0.0021 0.0006 0.0007 0.0362 0.0104 0.0122 Untitled_5::H15 0.0031 0.0015 0.0024 0.0538 0.0255 0.0406 Untitled_5::C24 0.0002 0.0057 0.0009 0.0030 0.0976 0.0161 Untitled_5::H16 0.0006 -0.0066 -0.0018 0.0105 -0.1141 -0.0311 Untitled_5::C25 -0.0067 -0.0025 0.0019 -0.1148 -0.0436 0.0319 Untitled_5::C26 0.0019 -0.0014 -0.0003 0.0320 -0.0235 -0.0048 Untitled_5::C27 0.0004 0.0036 -0.0017 0.0064 0.0629 -0.0301 Untitled_5::H17 0.0009 0.0021 -0.0054 0.0161 0.0365 -0.0932 Untitled_5::H18 -0.0003 -0.0041 0.0019 -0.0044 -0.0708 0.0333 Untitled_5::H19 -0.0032 -0.0046 0.0042 -0.0557 -0.0786 0.0724 Untitled_5::H20 -0.0018 0.0021 0.0002 -0.0305 0.0356 0.0036 Untitled_5::H21 -0.0054 -0.0009 -0.0031 -0.0937 -0.0161 -0.0536 Untitled_5::H22 0.0023 0.0031 -0.0007 0.0391 0.0537 -0.0113 Untitled_5::C28 0.0155 -0.0102 0.0037 0.2668 -0.1763 0.0633 Untitled_5::H23 0.0060 0.0012 0.0012 0.1032 0.0201 0.0203 Untitled_5::C29 -0.0055 0.0047 -0.0123 -0.0942 0.0809 -0.2123 Untitled_5::C30 0.0067 0.0091 -0.0001 0.1163 0.1572 -0.0022 Untitled_5::C31 -0.0118 0.0054 -0.0084 -0.2042 0.0928 -0.1449 Untitled_5::H24 -0.0035 -0.0023 0.0138 -0.0608 -0.0390 0.2388 Untitled_5::C32 0.0006 -0.0011 0.0065 0.0097 -0.0197 0.1124 Untitled_5::H25 0.0036 -0.0024 -0.0092 0.0628 -0.0411 -0.1586 Untitled_5::C33 -0.0041 -0.0064 -0.0051 -0.0709 -0.1099 -0.0874 Untitled_5::C34 -0.0119 -0.0022 -0.0015 -0.2050 -0.0381 -0.0254 Untitled_5::C35 -0.0090 -0.0049 0.0027 -0.1557 -0.0842 0.0459 Untitled_5::N1 0.0043 0.0015 -0.0086 0.0733 0.0263 -0.1479 Untitled_5::O3 -0.0003 -0.0012 -0.0004 -0.0049 -0.0210 -0.0061 Untitled_5::O4 -0.0128 0.0037 0.0030 -0.2214 0.0637 0.0511 Untitled_5::C36 0.0019 0.0048 0.0081 0.0334 0.0821 0.1400 Untitled_5::C37 0.0022 0.0086 -0.0027 0.0382 0.1491 -0.0465 Untitled_5::H26 -0.0038 -0.0004 0.0092 -0.0658 -0.0073 0.1595 Untitled_5::C38 -0.0084 0.0030 -0.0111 -0.1453 0.0519 -0.1915 Untitled_5::C39 0.0046 0.0056 0.0016 0.0791 0.0973 0.0282 Untitled_5::H27 -0.0121 0.0052 0.0068 -0.2092 0.0903 0.1169 Untitled_5::C40 -0.0025 -0.0036 0.0032 -0.0424 -0.0614 0.0545 Untitled_5::H28 -0.0050 -0.0054 0.0051 -0.0871 -0.0931 0.0878 Untitled_5::C41 0.0056 -0.0057 0.0074 0.0958 -0.0975 0.1279 Untitled_5::C42 0.0093 0.0021 0.0023 0.1600 0.0357 0.0404 Untitled_5::C43 -0.0101 -0.0027 0.0017 -0.1737 -0.0468 0.0301 Untitled_5::N2 0.0097 -0.0024 0.0041 0.1681 -0.0413 0.0706 Untitled_5::O5 0.0017 -0.0005 0.0059 0.0290 -0.0083 0.1012 Untitled_5::O6 0.0018 0.0066 -0.0036 0.0311 0.1141 -0.0624 Untitled_6::C1 -0.0034 -0.0036 -0.0026 -0.0580 -0.0622 -0.0449 Untitled_6::H1 0.0053 -0.0010 -0.0027 0.0913 -0.0171 -0.0463 Untitled_6::C2 0.0001 -0.0047 0.0055 0.0012 -0.0802 0.0957 Untitled_6::H2 0.0005 -0.0016 -0.0000 0.0091 -0.0281 -0.0008 Untitled_6::C3 -0.0032 -0.0072 0.0040 -0.0547 -0.1234 0.0693 Untitled_6::C4 0.0021 0.0059 -0.0025 0.0365 0.1011 -0.0429 Untitled_6::H3 0.0003 0.0008 0.0022 0.0049 0.0134 0.0376 Untitled_6::C5 0.0000 -0.0066 0.0043 0.0001 -0.1144 0.0747 Untitled_6::H4 -0.0091 0.0007 -0.0024 -0.1572 0.0112 -0.0415 Untitled_6::C6 0.0033 -0.0074 0.0062 0.0561 -0.1283 0.1074 Untitled_6::O1 0.0037 0.0010 -0.0005 0.0639 0.0180 -0.0079 Untitled_6::C7 -0.0002 -0.0011 0.0027 -0.0035 -0.0183 0.0457 Untitled_6::H5 0.0019 0.0045 -0.0001 0.0320 0.0782 -0.0025 Untitled_6::C8 0.0077 0.0059 0.0062 0.1328 0.1021 0.1077 Untitled_6::H6 -0.0002 0.0032 -0.0004 -0.0035 0.0547 -0.0064 Untitled_6::C9 -0.0018 -0.0067 -0.0050 -0.0313 -0.1161 -0.0864 Untitled_6::C10 0.0113 0.0069 0.0035 0.1951 0.1189 0.0604 Untitled_6::H7 0.0071 0.0021 -0.0039 0.1227 0.0362 -0.0668 Untitled_6::C11 0.0004 -0.0111 -0.0053 0.0065 -0.1917 -0.0918 Untitled_6::H8 0.0003 0.0021 -0.0030 0.0045 0.0364 -0.0517 Untitled_6::C12 0.0031 -0.0052 0.0016 0.0530 -0.0894 0.0280 Untitled_6::C13 -0.0135 0.0043 -0.0001 -0.2333 0.0738 -0.0019 Untitled_6::C14 0.0099 0.0024 0.0019 0.1714 0.0413 0.0335 Untitled_6::H9 -0.0046 -0.0003 -0.0037 -0.0793 -0.0057 -0.0636 Untitled_6::C15 0.0022 0.0018 0.0031 0.0374 0.0307 0.0531 Untitled_6::H10 0.0013 0.0034 -0.0027 0.0229 0.0589 -0.0458 Untitled_6::C16 -0.0024 0.0066 0.0011 -0.0415 0.1133 0.0187 Untitled_6::C17 -0.0012 -0.0008 -0.0025 -0.0204 -0.0137 -0.0429 Untitled_6::H11 0.0046 0.0012 0.0002 0.0798 0.0204 0.0030 Untitled_6::C18 0.0056 0.0098 0.0053 0.0972 0.1696 0.0910 Untitled_6::H12 0.0005 -0.0057 0.0106 0.0080 -0.0975 0.1825 Untitled_6::C19 -0.0161 -0.0044 0.0004 -0.2771 -0.0761 0.0060 Untitled_6::O2 -0.0024 -0.0041 -0.0001 -0.0419 -0.0704 -0.0023 Untitled_6::C20 0.0016 0.0082 0.0047 0.0275 0.1417 0.0814 Untitled_6::H13 -0.0063 -0.0035 -0.0006 -0.1082 -0.0606 -0.0098 Untitled_6::C21 -0.0054 -0.0026 -0.0062 -0.0937 -0.0456 -0.1074 Untitled_6::H14 -0.0038 -0.0060 0.0033 -0.0660 -0.1036 0.0574 Untitled_6::C22 0.0037 0.0082 -0.0037 0.0640 0.1406 -0.0639 Untitled_6::C23 -0.0029 -0.0006 0.0125 -0.0509 -0.0101 0.2149 Untitled_6::H15 0.0022 0.0034 0.0044 0.0379 0.0583 0.0765 Untitled_6::C24 0.0042 0.0048 -0.0071 0.0725 0.0829 -0.1230 Untitled_6::H16 -0.0024 0.0055 0.0011 -0.0409 0.0941 0.0187 Untitled_6::C25 -0.0013 -0.0118 0.0025 -0.0223 -0.2038 0.0429 Untitled_6::C26 -0.0070 -0.0052 -0.0049 -0.1214 -0.0895 -0.0840 Untitled_6::C27 0.0032 -0.0069 0.0021 0.0551 -0.1197 0.0368 Untitled_6::H17 -0.0066 0.0034 -0.0029 -0.1138 0.0582 -0.0497 Untitled_6::H18 0.0010 -0.0084 -0.0024 0.0165 -0.1445 -0.0420 Untitled_6::H19 -0.0059 -0.0068 -0.0003 -0.1010 -0.1167 -0.0047 Untitled_6::H20 0.0088 -0.0013 -0.0057 0.1519 -0.0221 -0.0985 Untitled_6::H21 0.0021 0.0040 0.0040 0.0361 0.0695 0.0697 Untitled_6::H22 0.0008 -0.0026 -0.0038 0.0136 -0.0450 -0.0660 Untitled_6::C28 0.0074 0.0022 0.0093 0.1275 0.0383 0.1603 Untitled_6::H23 0.0031 0.0015 -0.0036 0.0538 0.0255 -0.0628 Untitled_6::C29 0.0006 -0.0049 0.0051 0.0095 -0.0836 0.0874 Untitled_6::C30 0.0115 0.0022 0.0042 0.1978 0.0384 0.0725 Untitled_6::C31 -0.0025 0.0039 -0.0003 -0.0438 0.0667 -0.0053 Untitled_6::H24 0.0074 -0.0039 -0.0041 0.1284 -0.0678 -0.0711 Untitled_6::C32 0.0015 -0.0094 0.0036 0.0253 -0.1628 0.0613 Untitled_6::H25 -0.0013 0.0038 0.0035 -0.0225 0.0664 0.0610 Untitled_6::C33 -0.0077 0.0038 -0.0054 -0.1325 0.0650 -0.0936 Untitled_6::C34 0.0139 0.0182 -0.0084 0.2392 0.3139 -0.1446 Untitled_6::C35 0.0029 0.0084 -0.0097 0.0496 0.1455 -0.1675 Untitled_6::N1 -0.0005 -0.0001 0.0070 -0.0093 -0.0020 0.1213 Untitled_6::O3 -0.0075 0.0051 -0.0014 -0.1288 0.0874 -0.0247 Untitled_6::O4 0.0031 -0.0252 -0.0020 0.0526 -0.4343 -0.0350 Untitled_6::C36 0.0029 0.0113 0.0017 0.0503 0.1949 0.0300 Untitled_6::C37 0.0007 -0.0065 0.0035 0.0121 -0.1126 0.0596 Untitled_6::H26 0.0055 -0.0020 -0.0024 0.0941 -0.0353 -0.0414 Untitled_6::C38 0.0015 -0.0114 0.0121 0.0266 -0.1957 0.2087 Untitled_6::C39 -0.0026 -0.0038 0.0077 -0.0447 -0.0649 0.1324 Untitled_6::H27 -0.0009 -0.0034 -0.0031 -0.0157 -0.0588 -0.0534 Untitled_6::C40 -0.0080 0.0060 -0.0018 -0.1375 0.1027 -0.0306 Untitled_6::H28 -0.0037 -0.0016 -0.0019 -0.0647 -0.0282 -0.0336 Untitled_6::C41 -0.0140 -0.0006 -0.0088 -0.2412 -0.0101 -0.1511 Untitled_6::C42 -0.0079 0.0096 -0.0259 -0.1366 0.1648 -0.4473 Untitled_6::C43 0.0050 -0.0240 0.0206 0.0858 -0.4144 0.3558 Untitled_6::N2 0.0004 0.0120 -0.0094 0.0071 0.2071 -0.1623 Untitled_6::O5 -0.0022 0.0097 -0.0205 -0.0384 0.1664 -0.3532 Untitled_6::O6 0.0050 -0.0014 0.0175 0.0867 -0.0235 0.3012 H_head 0.0029 0.0007 0.0075 0.0497 0.0113 0.1296 H_tail -0.0002 0.0089 0.0057 -0.0026 0.1543 0.0979 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.678 1.464 0.043 2.185 Untitled_1::H1 0.164 0.002 0.000 0.166 Untitled_1::C2 0.694 1.491 0.032 2.217 Untitled_1::H2 0.164 0.002 0.000 0.166 Untitled_1::C3 0.695 1.495 0.032 2.222 Untitled_1::C4 0.695 1.500 0.032 2.227 Untitled_1::H3 0.166 0.003 0.000 0.168 Untitled_1::C5 0.694 1.503 0.032 2.229 Untitled_1::H4 0.164 0.002 0.000 0.166 Untitled_1::C6 0.685 1.449 0.055 2.189 Untitled_1::O1 1.243 2.918 0.021 4.182 Untitled_1::C7 0.687 1.453 0.054 2.194 Untitled_1::H5 0.168 0.002 0.000 0.170 Untitled_1::C8 0.695 1.513 0.033 2.240 Untitled_1::H6 0.165 0.002 0.000 0.167 Untitled_1::C9 0.697 1.495 0.033 2.225 Untitled_1::C10 0.693 1.502 0.032 2.227 Untitled_1::H7 0.165 0.002 0.000 0.168 Untitled_1::C11 0.697 1.495 0.033 2.226 Untitled_1::H8 0.166 0.002 0.000 0.168 Untitled_1::C12 0.692 1.475 0.037 2.204 Untitled_1::C13 0.654 1.417 0.034 2.105 Untitled_1::C14 0.686 1.445 0.034 2.165 Untitled_1::H9 0.166 0.002 0.000 0.169 Untitled_1::C15 0.693 1.475 0.032 2.200 Untitled_1::H10 0.166 0.002 0.000 0.168 Untitled_1::C16 0.693 1.498 0.032 2.223 Untitled_1::C17 0.697 1.490 0.033 2.220 Untitled_1::H11 0.167 0.002 0.000 0.170 Untitled_1::C18 0.696 1.497 0.032 2.225 Untitled_1::H12 0.163 0.002 0.000 0.166 Untitled_1::C19 0.681 1.434 0.052 2.167 Untitled_1::O2 1.236 2.912 0.018 4.166 Untitled_1::C20 0.680 1.428 0.053 2.161 Untitled_1::H13 0.163 0.003 0.000 0.166 Untitled_1::C21 0.691 1.497 0.032 2.220 Untitled_1::H14 0.166 0.002 0.000 0.168 Untitled_1::C22 0.694 1.488 0.031 2.213 Untitled_1::C23 0.694 1.491 0.031 2.215 Untitled_1::H15 0.165 0.002 0.000 0.168 Untitled_1::C24 0.693 1.488 0.032 2.212 Untitled_1::H16 0.163 0.002 0.000 0.166 Untitled_1::C25 0.675 1.449 0.042 2.166 Untitled_1::C26 0.679 1.495 0.026 2.200 Untitled_1::C27 0.682 1.514 0.026 2.222 Untitled_1::H17 0.166 0.002 0.000 0.168 Untitled_1::H18 0.164 0.002 0.000 0.166 Untitled_1::H19 0.167 0.002 0.000 0.170 Untitled_1::H20 0.171 0.002 0.000 0.173 Untitled_1::H21 0.167 0.002 0.000 0.169 Untitled_1::H22 0.167 0.002 0.000 0.169 Untitled_1::C28 0.699 1.513 0.038 2.250 Untitled_1::H23 0.165 0.002 0.000 0.168 Untitled_1::C29 0.701 1.521 0.038 2.259 Untitled_1::C30 0.697 1.493 0.032 2.221 Untitled_1::C31 0.697 1.492 0.033 2.223 Untitled_1::H24 0.164 0.002 0.000 0.166 Untitled_1::C32 0.698 1.483 0.032 2.213 Untitled_1::H25 0.167 0.002 0.000 0.169 Untitled_1::C33 0.689 1.474 0.036 2.200 Untitled_1::C34 0.695 1.433 0.089 2.217 Untitled_1::C35 0.698 1.451 0.092 2.242 Untitled_1::N1 0.970 2.258 0.027 3.254 Untitled_1::O3 1.280 2.876 0.024 4.179 Untitled_1::O4 1.278 2.862 0.023 4.163 Untitled_1::C36 0.689 1.468 0.036 2.193 Untitled_1::C37 0.695 1.488 0.032 2.215 Untitled_1::H26 0.165 0.002 0.000 0.167 Untitled_1::C38 0.700 1.521 0.039 2.260 Untitled_1::C39 0.697 1.479 0.032 2.207 Untitled_1::H27 0.165 0.002 0.000 0.168 Untitled_1::C40 0.696 1.482 0.033 2.211 Untitled_1::H28 0.163 0.002 0.000 0.165 Untitled_1::C41 0.698 1.517 0.038 2.253 Untitled_1::C42 0.696 1.435 0.088 2.219 Untitled_1::C43 0.696 1.433 0.088 2.217 Untitled_1::N2 0.962 2.215 0.030 3.207 Untitled_1::O5 1.277 2.873 0.023 4.173 Untitled_1::O6 1.277 2.881 0.023 4.180 Untitled_2::C1 0.676 1.458 0.042 2.175 Untitled_2::H1 0.165 0.002 0.000 0.167 Untitled_2::C2 0.693 1.488 0.032 2.213 Untitled_2::H2 0.164 0.002 0.000 0.167 Untitled_2::C3 0.694 1.493 0.031 2.217 Untitled_2::C4 0.693 1.483 0.031 2.207 Untitled_2::H3 0.164 0.002 0.000 0.167 Untitled_2::C5 0.692 1.494 0.031 2.218 Untitled_2::H4 0.164 0.002 0.000 0.166 Untitled_2::C6 0.682 1.432 0.054 2.168 Untitled_2::O1 1.233 2.929 0.018 4.180 Untitled_2::C7 0.682 1.432 0.053 2.167 Untitled_2::H5 0.167 0.002 0.000 0.169 Untitled_2::C8 0.693 1.490 0.031 2.214 Untitled_2::H6 0.163 0.002 0.000 0.166 Untitled_2::C9 0.691 1.471 0.031 2.193 Untitled_2::C10 0.697 1.495 0.031 2.223 Untitled_2::H7 0.166 0.002 0.000 0.168 Untitled_2::C11 0.693 1.475 0.032 2.200 Untitled_2::H8 0.165 0.002 0.000 0.167 Untitled_2::C12 0.682 1.432 0.033 2.146 Untitled_2::C13 0.650 1.399 0.033 2.081 Untitled_2::C14 0.680 1.435 0.033 2.149 Untitled_2::H9 0.164 0.002 0.000 0.167 Untitled_2::C15 0.696 1.479 0.032 2.207 Untitled_2::H10 0.168 0.002 0.000 0.171 Untitled_2::C16 0.694 1.507 0.032 2.234 Untitled_2::C17 0.695 1.478 0.032 2.205 Untitled_2::H11 0.166 0.002 0.000 0.169 Untitled_2::C18 0.694 1.497 0.031 2.222 Untitled_2::H12 0.165 0.002 0.000 0.168 Untitled_2::C19 0.684 1.443 0.055 2.182 Untitled_2::O2 1.239 2.917 0.019 4.174 Untitled_2::C20 0.681 1.436 0.052 2.170 Untitled_2::H13 0.165 0.003 0.000 0.168 Untitled_2::C21 0.693 1.497 0.032 2.222 Untitled_2::H14 0.165 0.002 0.000 0.168 Untitled_2::C22 0.693 1.492 0.031 2.216 Untitled_2::C23 0.699 1.505 0.032 2.237 Untitled_2::H15 0.168 0.002 0.000 0.170 Untitled_2::C24 0.695 1.499 0.032 2.226 Untitled_2::H16 0.164 0.002 0.000 0.167 Untitled_2::C25 0.677 1.456 0.043 2.176 Untitled_2::C26 0.686 1.521 0.028 2.235 Untitled_2::C27 0.679 1.496 0.026 2.202 Untitled_2::H17 0.168 0.002 0.000 0.170 Untitled_2::H18 0.171 0.002 0.000 0.173 Untitled_2::H19 0.168 0.002 0.000 0.170 Untitled_2::H20 0.165 0.002 0.000 0.168 Untitled_2::H21 0.169 0.002 0.000 0.172 Untitled_2::H22 0.166 0.002 0.000 0.168 Untitled_2::C28 0.702 1.518 0.039 2.260 Untitled_2::H23 0.164 0.002 0.000 0.166 Untitled_2::C29 0.691 1.488 0.036 2.214 Untitled_2::C30 0.687 1.460 0.030 2.177 Untitled_2::C31 0.697 1.493 0.033 2.224 Untitled_2::H24 0.163 0.002 0.000 0.165 Untitled_2::C32 0.696 1.473 0.031 2.200 Untitled_2::H25 0.165 0.002 0.000 0.167 Untitled_2::C33 0.681 1.434 0.033 2.148 Untitled_2::C34 0.696 1.434 0.089 2.219 Untitled_2::C35 0.693 1.408 0.086 2.187 Untitled_2::N1 0.960 2.186 0.027 3.173 Untitled_2::O3 1.278 2.878 0.024 4.180 Untitled_2::O4 1.276 2.882 0.023 4.182 Untitled_2::C36 0.681 1.435 0.033 2.149 Untitled_2::C37 0.688 1.463 0.030 2.181 Untitled_2::H26 0.164 0.002 0.000 0.166 Untitled_2::C38 0.692 1.490 0.036 2.218 Untitled_2::C39 0.697 1.476 0.031 2.205 Untitled_2::H27 0.165 0.002 0.000 0.167 Untitled_2::C40 0.698 1.498 0.033 2.229 Untitled_2::H28 0.164 0.002 0.000 0.166 Untitled_2::C41 0.703 1.525 0.039 2.267 Untitled_2::C42 0.697 1.444 0.090 2.232 Untitled_2::C43 0.693 1.411 0.087 2.190 Untitled_2::N2 0.961 2.202 0.029 3.192 Untitled_2::O5 1.276 2.881 0.024 4.181 Untitled_2::O6 1.277 2.879 0.024 4.179 Untitled_3::C1 0.678 1.454 0.043 2.175 Untitled_3::H1 0.166 0.002 0.000 0.168 Untitled_3::C2 0.692 1.488 0.031 2.212 Untitled_3::H2 0.165 0.002 0.000 0.167 Untitled_3::C3 0.695 1.490 0.032 2.216 Untitled_3::C4 0.697 1.501 0.032 2.230 Untitled_3::H3 0.164 0.003 0.000 0.167 Untitled_3::C5 0.699 1.504 0.033 2.236 Untitled_3::H4 0.165 0.002 0.000 0.168 Untitled_3::C6 0.682 1.435 0.054 2.171 Untitled_3::O1 1.228 2.938 0.018 4.184 Untitled_3::C7 0.682 1.434 0.055 2.171 Untitled_3::H5 0.167 0.002 0.000 0.169 Untitled_3::C8 0.698 1.503 0.032 2.233 Untitled_3::H6 0.165 0.002 0.000 0.167 Untitled_3::C9 0.696 1.483 0.032 2.211 Untitled_3::C10 0.692 1.484 0.031 2.207 Untitled_3::H7 0.164 0.002 0.000 0.166 Untitled_3::C11 0.693 1.476 0.032 2.201 Untitled_3::H8 0.166 0.002 0.000 0.168 Untitled_3::C12 0.686 1.439 0.034 2.159 Untitled_3::C13 0.650 1.387 0.032 2.070 Untitled_3::C14 0.681 1.422 0.032 2.135 Untitled_3::H9 0.167 0.002 0.000 0.169 Untitled_3::C15 0.690 1.465 0.031 2.187 Untitled_3::H10 0.165 0.002 0.000 0.168 Untitled_3::C16 0.693 1.484 0.031 2.208 Untitled_3::C17 0.694 1.479 0.032 2.205 Untitled_3::H11 0.167 0.002 0.000 0.169 Untitled_3::C18 0.697 1.493 0.032 2.222 Untitled_3::H12 0.165 0.002 0.000 0.167 Untitled_3::C19 0.676 1.416 0.052 2.144 Untitled_3::O2 1.222 2.923 0.016 4.160 Untitled_3::C20 0.675 1.412 0.051 2.139 Untitled_3::H13 0.165 0.002 0.000 0.167 Untitled_3::C21 0.692 1.489 0.031 2.212 Untitled_3::H14 0.165 0.002 0.000 0.168 Untitled_3::C22 0.692 1.478 0.031 2.201 Untitled_3::C23 0.693 1.481 0.031 2.205 Untitled_3::H15 0.165 0.002 0.000 0.167 Untitled_3::C24 0.691 1.475 0.031 2.197 Untitled_3::H16 0.164 0.002 0.000 0.166 Untitled_3::C25 0.673 1.442 0.041 2.156 Untitled_3::C26 0.680 1.511 0.027 2.218 Untitled_3::C27 0.678 1.498 0.026 2.203 Untitled_3::H17 0.168 0.002 0.000 0.170 Untitled_3::H18 0.168 0.002 0.000 0.170 Untitled_3::H19 0.166 0.002 0.000 0.169 Untitled_3::H20 0.166 0.002 0.000 0.168 Untitled_3::H21 0.165 0.002 0.000 0.168 Untitled_3::H22 0.166 0.002 0.000 0.168 Untitled_3::C28 0.703 1.523 0.039 2.265 Untitled_3::H23 0.163 0.002 0.000 0.166 Untitled_3::C29 0.693 1.493 0.036 2.222 Untitled_3::C30 0.689 1.463 0.030 2.182 Untitled_3::C31 0.700 1.498 0.034 2.231 Untitled_3::H24 0.162 0.002 0.000 0.165 Untitled_3::C32 0.699 1.479 0.032 2.210 Untitled_3::H25 0.166 0.002 0.000 0.168 Untitled_3::C33 0.682 1.435 0.033 2.150 Untitled_3::C34 0.698 1.450 0.092 2.240 Untitled_3::C35 0.695 1.421 0.090 2.206 Untitled_3::N1 0.960 2.197 0.028 3.185 Untitled_3::O3 1.279 2.889 0.025 4.194 Untitled_3::O4 1.277 2.889 0.024 4.191 Untitled_3::C36 0.682 1.437 0.033 2.151 Untitled_3::C37 0.687 1.456 0.030 2.173 Untitled_3::H26 0.164 0.002 0.000 0.166 Untitled_3::C38 0.689 1.484 0.035 2.208 Untitled_3::C39 0.702 1.488 0.033 2.223 Untitled_3::H27 0.166 0.002 0.000 0.168 Untitled_3::C40 0.704 1.513 0.035 2.252 Untitled_3::H28 0.163 0.002 0.000 0.166 Untitled_3::C41 0.707 1.536 0.041 2.284 Untitled_3::C42 0.698 1.449 0.091 2.238 Untitled_3::C43 0.694 1.412 0.088 2.194 Untitled_3::N2 0.961 2.201 0.029 3.191 Untitled_3::O5 1.277 2.892 0.024 4.193 Untitled_3::O6 1.276 2.888 0.023 4.187 Untitled_4::C1 0.677 1.458 0.043 2.177 Untitled_4::H1 0.165 0.002 0.000 0.167 Untitled_4::C2 0.695 1.495 0.032 2.221 Untitled_4::H2 0.165 0.002 0.000 0.167 Untitled_4::C3 0.697 1.500 0.032 2.230 Untitled_4::C4 0.691 1.487 0.031 2.209 Untitled_4::H3 0.165 0.002 0.000 0.167 Untitled_4::C5 0.692 1.490 0.031 2.213 Untitled_4::H4 0.164 0.002 0.000 0.167 Untitled_4::C6 0.681 1.429 0.054 2.164 Untitled_4::O1 1.229 2.935 0.018 4.183 Untitled_4::C7 0.682 1.424 0.054 2.160 Untitled_4::H5 0.165 0.002 0.000 0.168 Untitled_4::C8 0.697 1.501 0.032 2.230 Untitled_4::H6 0.165 0.002 0.000 0.168 Untitled_4::C9 0.698 1.488 0.033 2.219 Untitled_4::C10 0.689 1.485 0.030 2.204 Untitled_4::H7 0.163 0.002 0.000 0.165 Untitled_4::C11 0.690 1.463 0.031 2.184 Untitled_4::H8 0.165 0.002 0.000 0.167 Untitled_4::C12 0.684 1.445 0.034 2.163 Untitled_4::C13 0.653 1.413 0.035 2.101 Untitled_4::C14 0.688 1.451 0.035 2.174 Untitled_4::H9 0.166 0.002 0.000 0.168 Untitled_4::C15 0.696 1.487 0.033 2.215 Untitled_4::H10 0.167 0.002 0.000 0.169 Untitled_4::C16 0.693 1.505 0.032 2.230 Untitled_4::C17 0.696 1.490 0.033 2.219 Untitled_4::H11 0.166 0.002 0.000 0.168 Untitled_4::C18 0.696 1.504 0.032 2.232 Untitled_4::H12 0.164 0.002 0.000 0.166 Untitled_4::C19 0.686 1.452 0.055 2.193 Untitled_4::O2 1.244 2.925 0.022 4.191 Untitled_4::C20 0.685 1.450 0.055 2.190 Untitled_4::H13 0.164 0.002 0.000 0.167 Untitled_4::C21 0.692 1.505 0.032 2.229 Untitled_4::H14 0.165 0.002 0.000 0.167 Untitled_4::C22 0.696 1.495 0.032 2.223 Untitled_4::C23 0.696 1.507 0.032 2.236 Untitled_4::H15 0.165 0.002 0.000 0.168 Untitled_4::C24 0.696 1.504 0.033 2.234 Untitled_4::H16 0.164 0.002 0.000 0.167 Untitled_4::C25 0.683 1.484 0.046 2.212 Untitled_4::C26 0.680 1.510 0.027 2.216 Untitled_4::C27 0.681 1.507 0.027 2.214 Untitled_4::H17 0.167 0.002 0.000 0.170 Untitled_4::H18 0.167 0.002 0.000 0.170 Untitled_4::H19 0.166 0.002 0.000 0.168 Untitled_4::H20 0.166 0.002 0.000 0.168 Untitled_4::H21 0.167 0.002 0.000 0.170 Untitled_4::H22 0.166 0.002 0.000 0.169 Untitled_4::C28 0.696 1.501 0.037 2.234 Untitled_4::H23 0.165 0.002 0.000 0.168 Untitled_4::C29 0.693 1.492 0.036 2.221 Untitled_4::C30 0.692 1.463 0.030 2.186 Untitled_4::C31 0.693 1.476 0.031 2.200 Untitled_4::H24 0.162 0.002 0.000 0.164 Untitled_4::C32 0.697 1.463 0.031 2.191 Untitled_4::H25 0.164 0.002 0.000 0.166 Untitled_4::C33 0.679 1.426 0.032 2.137 Untitled_4::C34 0.694 1.422 0.088 2.204 Untitled_4::C35 0.694 1.422 0.088 2.204 Untitled_4::N1 0.959 2.183 0.027 3.169 Untitled_4::O3 1.278 2.883 0.024 4.185 Untitled_4::O4 1.276 2.882 0.024 4.182 Untitled_4::C36 0.681 1.428 0.033 2.141 Untitled_4::C37 0.692 1.457 0.030 2.180 Untitled_4::H26 0.164 0.002 0.000 0.167 Untitled_4::C38 0.690 1.494 0.036 2.220 Untitled_4::C39 0.699 1.469 0.031 2.199 Untitled_4::H27 0.164 0.002 0.000 0.166 Untitled_4::C40 0.695 1.489 0.033 2.217 Untitled_4::H28 0.164 0.002 0.000 0.166 Untitled_4::C41 0.700 1.506 0.038 2.244 Untitled_4::C42 0.694 1.431 0.090 2.215 Untitled_4::C43 0.699 1.430 0.090 2.219 Untitled_4::N2 0.963 2.203 0.029 3.195 Untitled_4::O5 1.283 2.888 0.025 4.196 Untitled_4::O6 1.274 2.887 0.023 4.184 Untitled_5::C1 0.681 1.477 0.045 2.204 Untitled_5::H1 0.165 0.002 0.000 0.168 Untitled_5::C2 0.696 1.502 0.033 2.231 Untitled_5::H2 0.164 0.002 0.000 0.166 Untitled_5::C3 0.698 1.505 0.033 2.235 Untitled_5::C4 0.693 1.487 0.031 2.211 Untitled_5::H3 0.164 0.002 0.000 0.166 Untitled_5::C5 0.692 1.491 0.031 2.215 Untitled_5::H4 0.163 0.002 0.000 0.165 Untitled_5::C6 0.684 1.445 0.054 2.182 Untitled_5::O1 1.243 2.918 0.020 4.181 Untitled_5::C7 0.686 1.445 0.054 2.185 Untitled_5::H5 0.166 0.002 0.000 0.168 Untitled_5::C8 0.693 1.505 0.032 2.230 Untitled_5::H6 0.163 0.002 0.000 0.166 Untitled_5::C9 0.695 1.484 0.032 2.211 Untitled_5::C10 0.692 1.494 0.031 2.216 Untitled_5::H7 0.163 0.002 0.000 0.166 Untitled_5::C11 0.693 1.480 0.032 2.205 Untitled_5::H8 0.165 0.002 0.000 0.167 Untitled_5::C12 0.688 1.456 0.035 2.180 Untitled_5::C13 0.654 1.417 0.034 2.105 Untitled_5::C14 0.685 1.454 0.035 2.174 Untitled_5::H9 0.163 0.002 0.000 0.166 Untitled_5::C15 0.692 1.469 0.031 2.192 Untitled_5::H10 0.165 0.002 0.000 0.167 Untitled_5::C16 0.689 1.485 0.030 2.205 Untitled_5::C17 0.698 1.493 0.033 2.224 Untitled_5::H11 0.168 0.002 0.000 0.171 Untitled_5::C18 0.697 1.506 0.032 2.235 Untitled_5::H12 0.165 0.002 0.000 0.167 Untitled_5::C19 0.683 1.441 0.054 2.178 Untitled_5::O2 1.239 2.931 0.021 4.191 Untitled_5::C20 0.685 1.447 0.056 2.187 Untitled_5::H13 0.164 0.002 0.000 0.166 Untitled_5::C21 0.693 1.503 0.032 2.228 Untitled_5::H14 0.165 0.002 0.000 0.167 Untitled_5::C22 0.694 1.492 0.032 2.217 Untitled_5::C23 0.695 1.499 0.032 2.226 Untitled_5::H15 0.164 0.002 0.000 0.166 Untitled_5::C24 0.693 1.492 0.032 2.217 Untitled_5::H16 0.163 0.002 0.000 0.166 Untitled_5::C25 0.676 1.464 0.043 2.183 Untitled_5::C26 0.679 1.507 0.026 2.213 Untitled_5::C27 0.681 1.499 0.026 2.206 Untitled_5::H17 0.167 0.002 0.000 0.169 Untitled_5::H18 0.166 0.002 0.000 0.169 Untitled_5::H19 0.167 0.002 0.000 0.169 Untitled_5::H20 0.167 0.002 0.000 0.169 Untitled_5::H21 0.166 0.002 0.000 0.169 Untitled_5::H22 0.166 0.002 0.000 0.168 Untitled_5::C28 0.706 1.540 0.040 2.285 Untitled_5::H23 0.164 0.002 0.000 0.166 Untitled_5::C29 0.697 1.515 0.038 2.250 Untitled_5::C30 0.692 1.481 0.032 2.205 Untitled_5::C31 0.703 1.514 0.035 2.253 Untitled_5::H24 0.166 0.002 0.000 0.169 Untitled_5::C32 0.702 1.489 0.033 2.223 Untitled_5::H25 0.165 0.002 0.000 0.167 Untitled_5::C33 0.690 1.474 0.036 2.200 Untitled_5::C34 0.700 1.456 0.092 2.247 Untitled_5::C35 0.697 1.442 0.091 2.229 Untitled_5::N1 0.965 2.229 0.032 3.226 Untitled_5::O3 1.278 2.895 0.024 4.196 Untitled_5::O4 1.278 2.882 0.024 4.184 Untitled_5::C36 0.690 1.477 0.037 2.204 Untitled_5::C37 0.693 1.483 0.032 2.207 Untitled_5::H26 0.164 0.002 0.000 0.166 Untitled_5::C38 0.698 1.510 0.037 2.245 Untitled_5::C39 0.701 1.484 0.032 2.217 Untitled_5::H27 0.165 0.002 0.000 0.167 Untitled_5::C40 0.699 1.500 0.034 2.233 Untitled_5::H28 0.162 0.002 0.000 0.165 Untitled_5::C41 0.702 1.524 0.039 2.265 Untitled_5::C42 0.698 1.448 0.091 2.237 Untitled_5::C43 0.696 1.440 0.090 2.226 Untitled_5::N2 0.964 2.225 0.031 3.220 Untitled_5::O5 1.279 2.879 0.024 4.181 Untitled_5::O6 1.278 2.876 0.024 4.178 Untitled_6::C1 0.678 1.459 0.043 2.181 Untitled_6::H1 0.165 0.002 0.000 0.168 Untitled_6::C2 0.694 1.495 0.032 2.221 Untitled_6::H2 0.165 0.002 0.000 0.167 Untitled_6::C3 0.696 1.501 0.032 2.230 Untitled_6::C4 0.694 1.493 0.032 2.218 Untitled_6::H3 0.164 0.002 0.000 0.166 Untitled_6::C5 0.695 1.498 0.032 2.225 Untitled_6::H4 0.163 0.002 0.000 0.166 Untitled_6::C6 0.685 1.451 0.056 2.193 Untitled_6::O1 1.238 2.934 0.020 4.193 Untitled_6::C7 0.687 1.452 0.056 2.194 Untitled_6::H5 0.167 0.002 0.000 0.170 Untitled_6::C8 0.698 1.506 0.033 2.237 Untitled_6::H6 0.165 0.002 0.000 0.168 Untitled_6::C9 0.697 1.494 0.033 2.224 Untitled_6::C10 0.694 1.497 0.032 2.223 Untitled_6::H7 0.165 0.002 0.000 0.167 Untitled_6::C11 0.694 1.483 0.032 2.209 Untitled_6::H8 0.165 0.002 0.000 0.167 Untitled_6::C12 0.690 1.470 0.036 2.196 Untitled_6::C13 0.658 1.443 0.037 2.137 Untitled_6::C14 0.690 1.477 0.037 2.204 Untitled_6::H9 0.164 0.002 0.000 0.167 Untitled_6::C15 0.695 1.487 0.032 2.214 Untitled_6::H10 0.165 0.002 0.000 0.167 Untitled_6::C16 0.696 1.496 0.032 2.224 Untitled_6::C17 0.699 1.499 0.034 2.231 Untitled_6::H11 0.167 0.002 0.000 0.169 Untitled_6::C18 0.699 1.505 0.033 2.237 Untitled_6::H12 0.164 0.002 0.000 0.166 Untitled_6::C19 0.685 1.450 0.057 2.192 Untitled_6::O2 1.235 2.953 0.021 4.209 Untitled_6::C20 0.686 1.447 0.056 2.189 Untitled_6::H13 0.165 0.002 0.000 0.167 Untitled_6::C21 0.696 1.496 0.031 2.223 Untitled_6::H14 0.164 0.002 0.000 0.166 Untitled_6::C22 0.695 1.488 0.033 2.216 Untitled_6::C23 0.700 1.505 0.033 2.238 Untitled_6::H15 0.165 0.002 0.000 0.167 Untitled_6::C24 0.697 1.494 0.033 2.225 Untitled_6::H16 0.168 0.002 0.000 0.170 Untitled_6::C25 0.695 1.497 0.033 2.224 Untitled_6::C26 0.682 1.506 0.027 2.215 Untitled_6::C27 0.679 1.500 0.026 2.206 Untitled_6::H17 0.166 0.002 0.000 0.168 Untitled_6::H18 0.171 0.002 0.000 0.173 Untitled_6::H19 0.166 0.002 0.000 0.168 Untitled_6::H20 0.165 0.002 0.000 0.167 Untitled_6::H21 0.167 0.002 0.000 0.169 Untitled_6::H22 0.166 0.002 0.000 0.168 Untitled_6::C28 0.701 1.522 0.039 2.261 Untitled_6::H23 0.164 0.002 0.000 0.166 Untitled_6::C29 0.696 1.511 0.037 2.244 Untitled_6::C30 0.692 1.470 0.031 2.194 Untitled_6::C31 0.697 1.493 0.033 2.222 Untitled_6::H24 0.164 0.002 0.000 0.167 Untitled_6::C32 0.698 1.478 0.032 2.207 Untitled_6::H25 0.164 0.002 0.000 0.166 Untitled_6::C33 0.685 1.453 0.035 2.173 Untitled_6::C34 0.697 1.444 0.091 2.232 Untitled_6::C35 0.696 1.431 0.089 2.216 Untitled_6::N1 0.962 2.206 0.029 3.197 Untitled_6::O3 1.279 2.881 0.024 4.184 Untitled_6::O4 1.277 2.887 0.024 4.188 Untitled_6::C36 0.685 1.454 0.035 2.173 Untitled_6::C37 0.690 1.464 0.030 2.184 Untitled_6::H26 0.165 0.002 0.000 0.167 Untitled_6::C38 0.692 1.493 0.036 2.220 Untitled_6::C39 0.700 1.485 0.032 2.216 Untitled_6::H27 0.165 0.002 0.000 0.168 Untitled_6::C40 0.700 1.499 0.034 2.233 Untitled_6::H28 0.163 0.002 0.000 0.165 Untitled_6::C41 0.702 1.519 0.039 2.260 Untitled_6::C42 0.698 1.447 0.092 2.236 Untitled_6::C43 0.695 1.428 0.089 2.212 Untitled_6::N2 0.961 2.209 0.029 3.200 Untitled_6::O5 1.278 2.895 0.024 4.197 Untitled_6::O6 1.280 2.882 0.024 4.186 H_head 0.157 0.004 0.000 0.161 H_tail 0.166 0.002 0.000 0.169 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 1.340 eV. The valence band (#739) maximum is located near (0.00 0.00 0.00), at -0.101 eV with respect to the Fermi level. The conduction band (#740) minimum is located near (0.00 0.00 0.00), at 1.239 eV with respect to the Fermi level. The center of the gap is located at 0.569183 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 0.182 x 0.182 x 0.182 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 1013:Stage_1/CHGCAR There are 8 symmetry-unique k-points Density: 1.300 Mg/m^3 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.678 1.462 0.043 2.183 Untitled_1::H1 0.164 0.002 0.000 0.166 Untitled_1::C2 0.694 1.491 0.032 2.217 Untitled_1::H2 0.164 0.002 0.000 0.166 Untitled_1::C3 0.695 1.495 0.032 2.221 Untitled_1::C4 0.695 1.499 0.032 2.227 Untitled_1::H3 0.166 0.003 0.000 0.168 Untitled_1::C5 0.694 1.502 0.032 2.228 Untitled_1::H4 0.164 0.002 0.000 0.166 Untitled_1::C6 0.685 1.447 0.055 2.187 Untitled_1::O1 1.243 2.911 0.021 4.175 Untitled_1::C7 0.687 1.450 0.054 2.190 Untitled_1::H5 0.168 0.002 0.000 0.170 Untitled_1::C8 0.695 1.511 0.033 2.239 Untitled_1::H6 0.165 0.002 0.000 0.167 Untitled_1::C9 0.697 1.493 0.033 2.223 Untitled_1::C10 0.693 1.500 0.032 2.225 Untitled_1::H7 0.165 0.002 0.000 0.168 Untitled_1::C11 0.697 1.495 0.033 2.225 Untitled_1::H8 0.166 0.002 0.000 0.168 Untitled_1::C12 0.692 1.471 0.037 2.199 Untitled_1::C13 0.654 1.416 0.034 2.104 Untitled_1::C14 0.686 1.444 0.034 2.165 Untitled_1::H9 0.166 0.002 0.000 0.169 Untitled_1::C15 0.693 1.475 0.032 2.200 Untitled_1::H10 0.166 0.002 0.000 0.168 Untitled_1::C16 0.693 1.497 0.032 2.222 Untitled_1::C17 0.697 1.490 0.033 2.220 Untitled_1::H11 0.167 0.002 0.000 0.170 Untitled_1::C18 0.696 1.497 0.032 2.224 Untitled_1::H12 0.163 0.002 0.000 0.166 Untitled_1::C19 0.681 1.434 0.052 2.166 Untitled_1::O2 1.236 2.910 0.018 4.164 Untitled_1::C20 0.680 1.427 0.053 2.160 Untitled_1::H13 0.163 0.003 0.000 0.166 Untitled_1::C21 0.691 1.497 0.032 2.220 Untitled_1::H14 0.166 0.002 0.000 0.168 Untitled_1::C22 0.694 1.488 0.031 2.213 Untitled_1::C23 0.694 1.490 0.031 2.215 Untitled_1::H15 0.165 0.002 0.000 0.168 Untitled_1::C24 0.693 1.487 0.032 2.212 Untitled_1::H16 0.163 0.002 0.000 0.166 Untitled_1::C25 0.675 1.448 0.042 2.165 Untitled_1::C26 0.679 1.495 0.026 2.200 Untitled_1::C27 0.681 1.513 0.026 2.221 Untitled_1::H17 0.166 0.002 0.000 0.168 Untitled_1::H18 0.164 0.002 0.000 0.166 Untitled_1::H19 0.167 0.002 0.000 0.170 Untitled_1::H20 0.170 0.002 0.000 0.173 Untitled_1::H21 0.167 0.002 0.000 0.169 Untitled_1::H22 0.167 0.002 0.000 0.169 Untitled_1::C28 0.699 1.513 0.038 2.250 Untitled_1::H23 0.165 0.002 0.000 0.168 Untitled_1::C29 0.701 1.521 0.038 2.259 Untitled_1::C30 0.697 1.493 0.032 2.221 Untitled_1::C31 0.697 1.492 0.033 2.223 Untitled_1::H24 0.164 0.002 0.000 0.166 Untitled_1::C32 0.698 1.483 0.032 2.213 Untitled_1::H25 0.167 0.002 0.000 0.169 Untitled_1::C33 0.689 1.474 0.036 2.200 Untitled_1::C34 0.695 1.433 0.089 2.217 Untitled_1::C35 0.698 1.451 0.092 2.242 Untitled_1::N1 0.970 2.258 0.027 3.254 Untitled_1::O3 1.280 2.876 0.024 4.180 Untitled_1::O4 1.278 2.862 0.023 4.163 Untitled_1::C36 0.689 1.468 0.036 2.192 Untitled_1::C37 0.695 1.488 0.032 2.215 Untitled_1::H26 0.165 0.002 0.000 0.167 Untitled_1::C38 0.700 1.521 0.039 2.259 Untitled_1::C39 0.697 1.479 0.032 2.207 Untitled_1::H27 0.165 0.002 0.000 0.168 Untitled_1::C40 0.696 1.482 0.033 2.211 Untitled_1::H28 0.163 0.002 0.000 0.166 Untitled_1::C41 0.698 1.517 0.038 2.253 Untitled_1::C42 0.696 1.435 0.088 2.219 Untitled_1::C43 0.696 1.433 0.088 2.217 Untitled_1::N2 0.962 2.214 0.030 3.207 Untitled_1::O5 1.277 2.873 0.023 4.173 Untitled_1::O6 1.277 2.881 0.023 4.180 Untitled_2::C1 0.676 1.456 0.042 2.174 Untitled_2::H1 0.165 0.002 0.000 0.167 Untitled_2::C2 0.693 1.488 0.032 2.212 Untitled_2::H2 0.164 0.002 0.000 0.167 Untitled_2::C3 0.694 1.492 0.031 2.217 Untitled_2::C4 0.693 1.483 0.031 2.207 Untitled_2::H3 0.164 0.002 0.000 0.167 Untitled_2::C5 0.692 1.494 0.031 2.217 Untitled_2::H4 0.164 0.002 0.000 0.166 Untitled_2::C6 0.682 1.431 0.054 2.167 Untitled_2::O1 1.233 2.926 0.018 4.177 Untitled_2::C7 0.682 1.432 0.053 2.167 Untitled_2::H5 0.167 0.002 0.000 0.169 Untitled_2::C8 0.693 1.489 0.031 2.214 Untitled_2::H6 0.163 0.002 0.000 0.166 Untitled_2::C9 0.691 1.471 0.031 2.193 Untitled_2::C10 0.697 1.495 0.031 2.223 Untitled_2::H7 0.166 0.002 0.000 0.168 Untitled_2::C11 0.693 1.475 0.032 2.200 Untitled_2::H8 0.165 0.002 0.000 0.167 Untitled_2::C12 0.682 1.431 0.032 2.146 Untitled_2::C13 0.650 1.398 0.033 2.081 Untitled_2::C14 0.680 1.433 0.033 2.146 Untitled_2::H9 0.164 0.002 0.000 0.167 Untitled_2::C15 0.696 1.478 0.032 2.206 Untitled_2::H10 0.168 0.002 0.000 0.171 Untitled_2::C16 0.694 1.506 0.032 2.233 Untitled_2::C17 0.695 1.477 0.032 2.204 Untitled_2::H11 0.166 0.002 0.000 0.169 Untitled_2::C18 0.694 1.495 0.031 2.220 Untitled_2::H12 0.165 0.002 0.000 0.168 Untitled_2::C19 0.684 1.442 0.055 2.181 Untitled_2::O2 1.239 2.910 0.019 4.167 Untitled_2::C20 0.681 1.435 0.052 2.168 Untitled_2::H13 0.165 0.003 0.000 0.168 Untitled_2::C21 0.693 1.496 0.032 2.221 Untitled_2::H14 0.165 0.002 0.000 0.168 Untitled_2::C22 0.693 1.491 0.031 2.215 Untitled_2::C23 0.699 1.504 0.032 2.236 Untitled_2::H15 0.168 0.002 0.000 0.170 Untitled_2::C24 0.695 1.498 0.032 2.226 Untitled_2::H16 0.164 0.002 0.000 0.167 Untitled_2::C25 0.677 1.454 0.043 2.173 Untitled_2::C26 0.686 1.521 0.028 2.235 Untitled_2::C27 0.679 1.496 0.026 2.201 Untitled_2::H17 0.168 0.002 0.000 0.170 Untitled_2::H18 0.171 0.002 0.000 0.173 Untitled_2::H19 0.168 0.002 0.000 0.170 Untitled_2::H20 0.165 0.002 0.000 0.168 Untitled_2::H21 0.169 0.002 0.000 0.172 Untitled_2::H22 0.166 0.002 0.000 0.168 Untitled_2::C28 0.702 1.518 0.039 2.260 Untitled_2::H23 0.164 0.002 0.000 0.166 Untitled_2::C29 0.691 1.488 0.036 2.214 Untitled_2::C30 0.687 1.459 0.030 2.177 Untitled_2::C31 0.697 1.493 0.033 2.224 Untitled_2::H24 0.163 0.002 0.000 0.165 Untitled_2::C32 0.696 1.473 0.031 2.200 Untitled_2::H25 0.165 0.002 0.000 0.167 Untitled_2::C33 0.681 1.434 0.033 2.147 Untitled_2::C34 0.696 1.434 0.089 2.219 Untitled_2::C35 0.693 1.408 0.086 2.187 Untitled_2::N1 0.960 2.185 0.027 3.172 Untitled_2::O3 1.278 2.878 0.024 4.180 Untitled_2::O4 1.276 2.882 0.023 4.182 Untitled_2::C36 0.681 1.435 0.033 2.149 Untitled_2::C37 0.688 1.463 0.030 2.181 Untitled_2::H26 0.164 0.002 0.000 0.166 Untitled_2::C38 0.692 1.490 0.036 2.218 Untitled_2::C39 0.697 1.476 0.031 2.204 Untitled_2::H27 0.165 0.002 0.000 0.167 Untitled_2::C40 0.698 1.498 0.033 2.229 Untitled_2::H28 0.164 0.002 0.000 0.166 Untitled_2::C41 0.703 1.525 0.039 2.266 Untitled_2::C42 0.697 1.444 0.090 2.232 Untitled_2::C43 0.693 1.411 0.087 2.190 Untitled_2::N2 0.961 2.201 0.029 3.191 Untitled_2::O5 1.276 2.880 0.024 4.180 Untitled_2::O6 1.277 2.878 0.024 4.179 Untitled_3::C1 0.678 1.454 0.043 2.174 Untitled_3::H1 0.166 0.002 0.000 0.168 Untitled_3::C2 0.692 1.488 0.031 2.212 Untitled_3::H2 0.165 0.002 0.000 0.167 Untitled_3::C3 0.695 1.489 0.032 2.216 Untitled_3::C4 0.697 1.501 0.032 2.229 Untitled_3::H3 0.164 0.003 0.000 0.167 Untitled_3::C5 0.699 1.504 0.033 2.236 Untitled_3::H4 0.165 0.002 0.000 0.168 Untitled_3::C6 0.682 1.434 0.054 2.170 Untitled_3::O1 1.228 2.937 0.018 4.183 Untitled_3::C7 0.682 1.434 0.055 2.171 Untitled_3::H5 0.167 0.002 0.000 0.169 Untitled_3::C8 0.698 1.503 0.032 2.233 Untitled_3::H6 0.165 0.002 0.000 0.167 Untitled_3::C9 0.696 1.483 0.032 2.211 Untitled_3::C10 0.692 1.484 0.031 2.207 Untitled_3::H7 0.164 0.002 0.000 0.166 Untitled_3::C11 0.693 1.476 0.032 2.201 Untitled_3::H8 0.166 0.002 0.000 0.168 Untitled_3::C12 0.686 1.439 0.034 2.158 Untitled_3::C13 0.650 1.387 0.032 2.070 Untitled_3::C14 0.681 1.422 0.032 2.135 Untitled_3::H9 0.167 0.002 0.000 0.169 Untitled_3::C15 0.690 1.466 0.031 2.187 Untitled_3::H10 0.165 0.002 0.000 0.168 Untitled_3::C16 0.693 1.484 0.031 2.207 Untitled_3::C17 0.694 1.479 0.032 2.205 Untitled_3::H11 0.167 0.002 0.000 0.169 Untitled_3::C18 0.697 1.494 0.032 2.222 Untitled_3::H12 0.165 0.002 0.000 0.167 Untitled_3::C19 0.676 1.416 0.052 2.144 Untitled_3::O2 1.222 2.920 0.016 4.158 Untitled_3::C20 0.675 1.411 0.051 2.138 Untitled_3::H13 0.165 0.002 0.000 0.167 Untitled_3::C21 0.692 1.488 0.031 2.211 Untitled_3::H14 0.165 0.002 0.000 0.168 Untitled_3::C22 0.692 1.478 0.031 2.200 Untitled_3::C23 0.693 1.481 0.031 2.205 Untitled_3::H15 0.165 0.002 0.000 0.167 Untitled_3::C24 0.691 1.475 0.031 2.197 Untitled_3::H16 0.164 0.002 0.000 0.166 Untitled_3::C25 0.673 1.441 0.041 2.154 Untitled_3::C26 0.680 1.511 0.027 2.218 Untitled_3::C27 0.678 1.498 0.026 2.203 Untitled_3::H17 0.168 0.002 0.000 0.170 Untitled_3::H18 0.168 0.002 0.000 0.170 Untitled_3::H19 0.166 0.002 0.000 0.169 Untitled_3::H20 0.166 0.002 0.000 0.168 Untitled_3::H21 0.165 0.002 0.000 0.168 Untitled_3::H22 0.166 0.002 0.000 0.168 Untitled_3::C28 0.703 1.523 0.039 2.265 Untitled_3::H23 0.163 0.002 0.000 0.166 Untitled_3::C29 0.693 1.493 0.036 2.221 Untitled_3::C30 0.689 1.463 0.030 2.182 Untitled_3::C31 0.700 1.498 0.034 2.231 Untitled_3::H24 0.162 0.002 0.000 0.165 Untitled_3::C32 0.699 1.478 0.032 2.210 Untitled_3::H25 0.166 0.002 0.000 0.168 Untitled_3::C33 0.682 1.435 0.033 2.150 Untitled_3::C34 0.698 1.450 0.092 2.240 Untitled_3::C35 0.695 1.421 0.090 2.205 Untitled_3::N1 0.960 2.196 0.028 3.184 Untitled_3::O3 1.279 2.889 0.025 4.193 Untitled_3::O4 1.277 2.889 0.024 4.191 Untitled_3::C36 0.682 1.437 0.033 2.151 Untitled_3::C37 0.687 1.456 0.030 2.173 Untitled_3::H26 0.164 0.002 0.000 0.166 Untitled_3::C38 0.689 1.484 0.035 2.208 Untitled_3::C39 0.702 1.488 0.033 2.223 Untitled_3::H27 0.166 0.002 0.000 0.168 Untitled_3::C40 0.704 1.514 0.035 2.252 Untitled_3::H28 0.163 0.002 0.000 0.166 Untitled_3::C41 0.707 1.536 0.041 2.284 Untitled_3::C42 0.698 1.449 0.091 2.238 Untitled_3::C43 0.694 1.412 0.088 2.194 Untitled_3::N2 0.961 2.201 0.029 3.190 Untitled_3::O5 1.277 2.892 0.024 4.193 Untitled_3::O6 1.276 2.888 0.023 4.187 Untitled_4::C1 0.677 1.460 0.043 2.180 Untitled_4::H1 0.165 0.002 0.000 0.167 Untitled_4::C2 0.695 1.495 0.032 2.222 Untitled_4::H2 0.165 0.002 0.000 0.167 Untitled_4::C3 0.697 1.502 0.032 2.232 Untitled_4::C4 0.691 1.487 0.031 2.210 Untitled_4::H3 0.165 0.002 0.000 0.167 Untitled_4::C5 0.692 1.492 0.031 2.215 Untitled_4::H4 0.164 0.002 0.000 0.167 Untitled_4::C6 0.681 1.430 0.054 2.166 Untitled_4::O1 1.229 2.947 0.018 4.195 Untitled_4::C7 0.682 1.429 0.054 2.165 Untitled_4::H5 0.165 0.002 0.000 0.168 Untitled_4::C8 0.697 1.504 0.032 2.233 Untitled_4::H6 0.165 0.002 0.000 0.168 Untitled_4::C9 0.698 1.489 0.033 2.220 Untitled_4::C10 0.690 1.488 0.030 2.208 Untitled_4::H7 0.163 0.002 0.000 0.165 Untitled_4::C11 0.690 1.465 0.031 2.186 Untitled_4::H8 0.165 0.002 0.000 0.167 Untitled_4::C12 0.684 1.452 0.034 2.170 Untitled_4::C13 0.653 1.413 0.035 2.101 Untitled_4::C14 0.688 1.457 0.035 2.180 Untitled_4::H9 0.166 0.002 0.000 0.168 Untitled_4::C15 0.696 1.488 0.033 2.217 Untitled_4::H10 0.167 0.002 0.000 0.169 Untitled_4::C16 0.693 1.507 0.032 2.232 Untitled_4::C17 0.696 1.491 0.033 2.220 Untitled_4::H11 0.166 0.002 0.000 0.168 Untitled_4::C18 0.696 1.506 0.032 2.235 Untitled_4::H12 0.164 0.002 0.000 0.166 Untitled_4::C19 0.686 1.455 0.055 2.196 Untitled_4::O2 1.244 2.935 0.022 4.201 Untitled_4::C20 0.685 1.451 0.055 2.192 Untitled_4::H13 0.164 0.002 0.000 0.167 Untitled_4::C21 0.692 1.506 0.032 2.230 Untitled_4::H14 0.165 0.002 0.000 0.167 Untitled_4::C22 0.696 1.496 0.032 2.224 Untitled_4::C23 0.696 1.510 0.032 2.238 Untitled_4::H15 0.165 0.002 0.000 0.168 Untitled_4::C24 0.696 1.505 0.033 2.234 Untitled_4::H16 0.164 0.002 0.000 0.167 Untitled_4::C25 0.683 1.487 0.046 2.216 Untitled_4::C26 0.680 1.511 0.027 2.217 Untitled_4::C27 0.681 1.507 0.027 2.215 Untitled_4::H17 0.167 0.002 0.000 0.170 Untitled_4::H18 0.167 0.002 0.000 0.170 Untitled_4::H19 0.166 0.002 0.000 0.168 Untitled_4::H20 0.166 0.002 0.000 0.168 Untitled_4::H21 0.167 0.002 0.000 0.170 Untitled_4::H22 0.167 0.002 0.000 0.169 Untitled_4::C28 0.696 1.501 0.037 2.233 Untitled_4::H23 0.165 0.002 0.000 0.168 Untitled_4::C29 0.693 1.492 0.036 2.221 Untitled_4::C30 0.692 1.463 0.030 2.186 Untitled_4::C31 0.693 1.476 0.031 2.200 Untitled_4::H24 0.162 0.002 0.000 0.164 Untitled_4::C32 0.697 1.463 0.031 2.191 Untitled_4::H25 0.164 0.002 0.000 0.166 Untitled_4::C33 0.679 1.425 0.032 2.137 Untitled_4::C34 0.694 1.422 0.088 2.204 Untitled_4::C35 0.694 1.421 0.088 2.204 Untitled_4::N1 0.959 2.182 0.027 3.168 Untitled_4::O3 1.278 2.883 0.024 4.185 Untitled_4::O4 1.276 2.882 0.024 4.182 Untitled_4::C36 0.681 1.428 0.033 2.141 Untitled_4::C37 0.692 1.457 0.030 2.180 Untitled_4::H26 0.164 0.002 0.000 0.167 Untitled_4::C38 0.690 1.494 0.036 2.220 Untitled_4::C39 0.699 1.469 0.031 2.199 Untitled_4::H27 0.164 0.002 0.000 0.166 Untitled_4::C40 0.695 1.489 0.033 2.217 Untitled_4::H28 0.164 0.002 0.000 0.166 Untitled_4::C41 0.700 1.506 0.038 2.244 Untitled_4::C42 0.694 1.432 0.090 2.216 Untitled_4::C43 0.699 1.430 0.090 2.220 Untitled_4::N2 0.963 2.204 0.029 3.196 Untitled_4::O5 1.283 2.888 0.025 4.196 Untitled_4::O6 1.274 2.887 0.023 4.185 Untitled_5::C1 0.681 1.478 0.045 2.205 Untitled_5::H1 0.165 0.002 0.000 0.168 Untitled_5::C2 0.696 1.503 0.033 2.232 Untitled_5::H2 0.164 0.002 0.000 0.166 Untitled_5::C3 0.698 1.505 0.033 2.235 Untitled_5::C4 0.693 1.487 0.031 2.211 Untitled_5::H3 0.164 0.002 0.000 0.166 Untitled_5::C5 0.692 1.492 0.031 2.215 Untitled_5::H4 0.163 0.002 0.000 0.165 Untitled_5::C6 0.684 1.445 0.054 2.183 Untitled_5::O1 1.243 2.922 0.020 4.185 Untitled_5::C7 0.686 1.446 0.054 2.186 Untitled_5::H5 0.166 0.002 0.000 0.168 Untitled_5::C8 0.693 1.506 0.032 2.231 Untitled_5::H6 0.163 0.002 0.000 0.166 Untitled_5::C9 0.695 1.485 0.032 2.212 Untitled_5::C10 0.692 1.495 0.031 2.218 Untitled_5::H7 0.163 0.002 0.000 0.166 Untitled_5::C11 0.693 1.481 0.032 2.206 Untitled_5::H8 0.165 0.002 0.000 0.167 Untitled_5::C12 0.688 1.459 0.035 2.182 Untitled_5::C13 0.654 1.417 0.034 2.105 Untitled_5::C14 0.685 1.454 0.035 2.175 Untitled_5::H9 0.163 0.002 0.000 0.166 Untitled_5::C15 0.692 1.469 0.031 2.193 Untitled_5::H10 0.165 0.002 0.000 0.167 Untitled_5::C16 0.689 1.485 0.030 2.205 Untitled_5::C17 0.698 1.493 0.033 2.224 Untitled_5::H11 0.168 0.002 0.000 0.171 Untitled_5::C18 0.697 1.506 0.032 2.235 Untitled_5::H12 0.165 0.002 0.000 0.167 Untitled_5::C19 0.683 1.441 0.054 2.178 Untitled_5::O2 1.239 2.930 0.021 4.191 Untitled_5::C20 0.685 1.447 0.056 2.187 Untitled_5::H13 0.164 0.002 0.000 0.166 Untitled_5::C21 0.693 1.503 0.032 2.228 Untitled_5::H14 0.165 0.002 0.000 0.167 Untitled_5::C22 0.694 1.492 0.032 2.217 Untitled_5::C23 0.695 1.499 0.032 2.226 Untitled_5::H15 0.164 0.002 0.000 0.166 Untitled_5::C24 0.693 1.492 0.032 2.217 Untitled_5::H16 0.163 0.002 0.000 0.166 Untitled_5::C25 0.676 1.464 0.043 2.183 Untitled_5::C26 0.680 1.508 0.026 2.213 Untitled_5::C27 0.681 1.499 0.026 2.206 Untitled_5::H17 0.167 0.002 0.000 0.169 Untitled_5::H18 0.166 0.002 0.000 0.169 Untitled_5::H19 0.167 0.002 0.000 0.169 Untitled_5::H20 0.167 0.002 0.000 0.169 Untitled_5::H21 0.166 0.002 0.000 0.169 Untitled_5::H22 0.166 0.002 0.000 0.168 Untitled_5::C28 0.706 1.540 0.040 2.286 Untitled_5::H23 0.164 0.002 0.000 0.166 Untitled_5::C29 0.697 1.515 0.038 2.250 Untitled_5::C30 0.692 1.481 0.032 2.205 Untitled_5::C31 0.703 1.514 0.035 2.253 Untitled_5::H24 0.166 0.002 0.000 0.169 Untitled_5::C32 0.702 1.489 0.033 2.224 Untitled_5::H25 0.165 0.002 0.000 0.167 Untitled_5::C33 0.690 1.474 0.036 2.200 Untitled_5::C34 0.700 1.456 0.092 2.248 Untitled_5::C35 0.697 1.442 0.091 2.230 Untitled_5::N1 0.965 2.231 0.032 3.227 Untitled_5::O3 1.278 2.895 0.024 4.197 Untitled_5::O4 1.278 2.882 0.024 4.184 Untitled_5::C36 0.690 1.477 0.037 2.204 Untitled_5::C37 0.693 1.483 0.032 2.208 Untitled_5::H26 0.164 0.002 0.000 0.166 Untitled_5::C38 0.698 1.510 0.037 2.245 Untitled_5::C39 0.701 1.484 0.032 2.217 Untitled_5::H27 0.165 0.002 0.000 0.167 Untitled_5::C40 0.699 1.500 0.034 2.233 Untitled_5::H28 0.162 0.002 0.000 0.165 Untitled_5::C41 0.702 1.524 0.039 2.265 Untitled_5::C42 0.698 1.448 0.091 2.237 Untitled_5::C43 0.696 1.440 0.090 2.226 Untitled_5::N2 0.964 2.225 0.031 3.220 Untitled_5::O5 1.279 2.879 0.024 4.182 Untitled_5::O6 1.278 2.876 0.024 4.178 Untitled_6::C1 0.678 1.459 0.043 2.181 Untitled_6::H1 0.165 0.002 0.000 0.168 Untitled_6::C2 0.694 1.495 0.032 2.221 Untitled_6::H2 0.165 0.002 0.000 0.167 Untitled_6::C3 0.696 1.501 0.032 2.230 Untitled_6::C4 0.694 1.493 0.032 2.218 Untitled_6::H3 0.164 0.002 0.000 0.166 Untitled_6::C5 0.695 1.498 0.032 2.225 Untitled_6::H4 0.163 0.002 0.000 0.166 Untitled_6::C6 0.685 1.451 0.056 2.193 Untitled_6::O1 1.238 2.934 0.020 4.193 Untitled_6::C7 0.687 1.452 0.056 2.194 Untitled_6::H5 0.167 0.002 0.000 0.170 Untitled_6::C8 0.698 1.506 0.033 2.236 Untitled_6::H6 0.165 0.002 0.000 0.168 Untitled_6::C9 0.697 1.494 0.033 2.224 Untitled_6::C10 0.694 1.497 0.032 2.223 Untitled_6::H7 0.165 0.002 0.000 0.167 Untitled_6::C11 0.694 1.483 0.032 2.209 Untitled_6::H8 0.165 0.002 0.000 0.167 Untitled_6::C12 0.690 1.470 0.036 2.196 Untitled_6::C13 0.658 1.443 0.037 2.137 Untitled_6::C14 0.690 1.475 0.037 2.202 Untitled_6::H9 0.164 0.002 0.000 0.167 Untitled_6::C15 0.695 1.487 0.032 2.214 Untitled_6::H10 0.165 0.002 0.000 0.167 Untitled_6::C16 0.696 1.495 0.032 2.223 Untitled_6::C17 0.699 1.498 0.034 2.231 Untitled_6::H11 0.167 0.002 0.000 0.169 Untitled_6::C18 0.699 1.505 0.033 2.236 Untitled_6::H12 0.164 0.002 0.000 0.166 Untitled_6::C19 0.685 1.448 0.057 2.190 Untitled_6::O2 1.235 2.951 0.021 4.206 Untitled_6::C20 0.686 1.446 0.056 2.189 Untitled_6::H13 0.165 0.002 0.000 0.167 Untitled_6::C21 0.696 1.496 0.031 2.223 Untitled_6::H14 0.164 0.002 0.000 0.166 Untitled_6::C22 0.695 1.488 0.033 2.216 Untitled_6::C23 0.700 1.505 0.033 2.238 Untitled_6::H15 0.165 0.002 0.000 0.167 Untitled_6::C24 0.697 1.494 0.033 2.225 Untitled_6::H16 0.168 0.002 0.000 0.170 Untitled_6::C25 0.695 1.496 0.033 2.224 Untitled_6::C26 0.682 1.506 0.027 2.215 Untitled_6::C27 0.679 1.500 0.026 2.206 Untitled_6::H17 0.166 0.002 0.000 0.168 Untitled_6::H18 0.171 0.002 0.000 0.173 Untitled_6::H19 0.166 0.002 0.000 0.168 Untitled_6::H20 0.165 0.002 0.000 0.167 Untitled_6::H21 0.167 0.002 0.000 0.169 Untitled_6::H22 0.166 0.002 0.000 0.168 Untitled_6::C28 0.701 1.522 0.039 2.261 Untitled_6::H23 0.164 0.002 0.000 0.166 Untitled_6::C29 0.696 1.511 0.037 2.244 Untitled_6::C30 0.692 1.470 0.031 2.193 Untitled_6::C31 0.697 1.493 0.033 2.222 Untitled_6::H24 0.164 0.002 0.000 0.167 Untitled_6::C32 0.698 1.478 0.032 2.207 Untitled_6::H25 0.164 0.002 0.000 0.166 Untitled_6::C33 0.685 1.453 0.035 2.173 Untitled_6::C34 0.697 1.444 0.091 2.232 Untitled_6::C35 0.696 1.431 0.089 2.216 Untitled_6::N1 0.962 2.206 0.029 3.197 Untitled_6::O3 1.279 2.881 0.024 4.184 Untitled_6::O4 1.277 2.887 0.024 4.188 Untitled_6::C36 0.685 1.454 0.035 2.173 Untitled_6::C37 0.690 1.464 0.030 2.184 Untitled_6::H26 0.165 0.002 0.000 0.167 Untitled_6::C38 0.692 1.492 0.036 2.220 Untitled_6::C39 0.700 1.485 0.032 2.216 Untitled_6::H27 0.165 0.002 0.000 0.168 Untitled_6::C40 0.700 1.499 0.034 2.233 Untitled_6::H28 0.163 0.002 0.000 0.165 Untitled_6::C41 0.702 1.519 0.039 2.260 Untitled_6::C42 0.698 1.447 0.092 2.236 Untitled_6::C43 0.695 1.428 0.089 2.212 Untitled_6::N2 0.961 2.209 0.029 3.200 Untitled_6::O5 1.278 2.895 0.024 4.197 Untitled_6::O6 1.280 2.882 0.024 4.186 H_head 0.157 0.004 0.000 0.161 H_tail 0.166 0.002 0.000 0.169 Analysis of the electronic structure: The system is a semiconductor with an indirect gap of 1.332 eV. The valence band (#739) maximum is located near (0.00 0.00 0.50), at -0.236 eV with respect to the Fermi level. The conduction band (#740) minimum is located near (0.50 0.50 0.00), at 1.096 eV with respect to the Fermi level. The center of the gap is located at 0.429742 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 62.3853 eV. Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x 100 1.54604 0.83859 0.10538 0.13936 0.00000 0.86064 0.86064 105 1.62274 0.78361 0.09373 0.13371 0.00000 0.86629 0.86629 110 1.69798 0.71341 0.08147 0.12791 0.00000 0.87209 0.87209 115 1.75763 0.62326 0.06807 0.12041 0.00000 0.87959 0.87959 120 1.77500 0.52834 0.05533 0.11025 0.00000 0.88975 0.88975 125 1.76153 0.42953 0.04317 0.09787 0.00000 0.90213 0.90213 130 1.72838 0.36997 0.03575 0.08804 0.00000 0.91196 0.91196 135 1.69640 0.32804 0.03052 0.08032 0.00000 0.91968 0.91968 140 1.66314 0.29627 0.02659 0.07347 0.00000 0.92653 0.92653 145 1.63564 0.27041 0.02343 0.06797 0.00000 0.93203 0.93203 150 1.60534 0.25140 0.02106 0.06271 0.00000 0.93729 0.93729 155 1.56932 0.23453 0.01900 0.05696 0.00000 0.94304 0.94304 160 1.53343 0.23563 0.01850 0.05253 0.00000 0.94747 0.94747 165 1.51141 0.24305 0.01850 0.05036 0.00000 0.94964 0.94964 170 1.49802 0.24289 0.01794 0.04874 0.00000 0.95126 0.95126 175 1.47394 0.23742 0.01704 0.04549 0.00000 0.95451 0.95451 180 1.45184 0.24317 0.01697 0.04337 0.00000 0.95663 0.95663 185 1.43590 0.23644 0.01605 0.04106 0.00000 0.95894 0.95894 190 1.39863 0.23192 0.01534 0.03663 0.00000 0.96337 0.96337 195 1.35606 0.24046 0.01548 0.03291 0.00000 0.96709 0.96709 200 1.31949 0.25468 0.01600 0.03066 0.00000 0.96934 0.96934 205 1.26856 0.26990 0.01654 0.02778 0.00000 0.97222 0.97222 210 1.20536 0.30560 0.01828 0.02735 0.00000 0.97265 0.97265 215 1.13607 0.37317 0.02179 0.03355 0.00000 0.96645 0.96645 220 1.09132 0.47721 0.02723 0.05130 0.00000 0.94870 0.94870 225 1.07718 0.59801 0.03337 0.07781 0.00000 0.92219 0.92219 230 1.10090 0.72882 0.03980 0.10948 0.00000 0.89052 0.89052 235 1.17672 0.85755 0.04580 0.14006 0.00000 0.85994 0.85994 240 1.28154 0.94686 0.04958 0.15992 0.00000 0.84008 0.84008 245 1.42213 1.00705 0.05159 0.17328 0.00000 0.82672 0.82672 250 1.56776 1.01067 0.05079 0.17647 0.00000 0.82353 0.82353 255 1.68894 0.94419 0.04652 0.16820 0.00000 0.83180 0.83180 260 1.73809 0.86189 0.04161 0.15627 0.00000 0.84373 0.84373 265 1.75256 0.81970 0.03883 0.15012 0.00000 0.84988 0.84988 270 1.77366 0.80021 0.03723 0.14866 0.00000 0.85134 0.85134 275 1.80548 0.77681 0.03549 0.14777 0.00000 0.85223 0.85223 280 1.82856 0.74006 0.03318 0.14438 0.00000 0.85562 0.85562 285 1.83571 0.71093 0.03133 0.14085 0.00000 0.85915 0.85915 290 1.83743 0.68809 0.02979 0.13781 0.00000 0.86219 0.86219 295 1.83292 0.67365 0.02869 0.13534 0.00000 0.86466 0.86466 300 1.82396 0.67021 0.02807 0.13392 0.00000 0.86608 0.86608 305 1.81545 0.68386 0.02816 0.13493 0.00000 0.86507 0.86507 310 1.82268 0.71990 0.02914 0.14083 0.00000 0.85917 0.85917 315 1.86218 0.75922 0.03025 0.15051 0.00000 0.84949 0.84949 320 1.93592 0.77588 0.03043 0.16027 0.00000 0.83973 0.83973 325 2.00723 0.75192 0.02906 0.16442 0.00000 0.83558 0.83558 330 2.06168 0.69608 0.02647 0.16348 0.00000 0.83652 0.83652 335 2.08680 0.64219 0.02406 0.16030 0.00000 0.83970 0.83970 340 2.09718 0.59098 0.02181 0.15622 0.00000 0.84378 0.84378 345 2.09699 0.54883 0.01998 0.15209 0.00000 0.84791 0.84791 350 2.08432 0.50556 0.01812 0.14652 0.00000 0.85348 0.85348 355 2.06376 0.47884 0.01693 0.14152 0.00000 0.85848 0.85848 360 2.04211 0.46580 0.01624 0.13757 0.00000 0.86243 0.86243 365 2.02614 0.46349 0.01593 0.13527 0.00000 0.86473 0.86473 370 2.01961 0.46511 0.01579 0.13455 0.00000 0.86545 0.86545 375 2.01702 0.46615 0.01559 0.13430 0.00000 0.86570 0.86570 380 2.01641 0.46796 0.01546 0.13438 0.00000 0.86562 0.86562 385 2.01925 0.47191 0.01539 0.13509 0.00000 0.86491 0.86491 390 2.02733 0.47624 0.01533 0.13653 0.00000 0.86347 0.86347 395 2.04143 0.47860 0.01520 0.13858 0.00000 0.86142 0.86142 400 2.05773 0.47606 0.01496 0.14049 0.00000 0.85951 0.85951 405 2.07873 0.46338 0.01436 0.14220 0.00000 0.85780 0.85780 410 2.09129 0.44498 0.01363 0.14239 0.00000 0.85761 0.85761 415 2.09518 0.42075 0.01271 0.14107 0.00000 0.85893 0.85893 420 2.09110 0.40551 0.01211 0.13941 0.00000 0.86059 0.86059 425 2.08554 0.39745 0.01173 0.13807 0.00001 0.86192 0.86192 430 2.08337 0.39528 0.01153 0.13763 0.00001 0.86237 0.86237 435 2.08630 0.39515 0.01141 0.13802 0.00001 0.86197 0.86198 440 2.09561 0.39217 0.01119 0.13908 0.00001 0.86091 0.86091 445 2.10675 0.38234 0.01078 0.13993 0.00002 0.86005 0.86005 450 2.11267 0.37031 0.01033 0.13995 0.00003 0.86002 0.86002 455 2.11399 0.35477 0.00977 0.13915 0.00005 0.86080 0.86081 460 2.11153 0.34525 0.00941 0.13822 0.00007 0.86171 0.86172 465 2.10844 0.33947 0.00916 0.13744 0.00009 0.86246 0.86248 470 2.10686 0.33702 0.00900 0.13708 0.00011 0.86282 0.86283 475 2.10833 0.33667 0.00890 0.13726 0.00012 0.86262 0.86264 480 2.11360 0.33658 0.00880 0.13799 0.00013 0.86188 0.86190 485 2.12239 0.33474 0.00866 0.13911 0.00015 0.86074 0.86076 490 2.13330 0.32982 0.00844 0.14035 0.00019 0.85947 0.85949 495 2.14191 0.32391 0.00822 0.14122 0.00023 0.85855 0.85858 500 2.15307 0.31355 0.00787 0.14222 0.00033 0.85745 0.85750 505 2.16112 0.30417 0.00757 0.14285 0.00044 0.85670 0.85677 510 2.17135 0.28943 0.00712 0.14356 0.00069 0.85575 0.85585 515 2.17836 0.27637 0.00674 0.14392 0.00101 0.85506 0.85521 520 2.18574 0.25594 0.00617 0.14406 0.00179 0.85415 0.85441 525 2.18875 0.23866 0.00570 0.14377 0.00286 0.85337 0.85378 530 2.18892 0.22050 0.00522 0.14310 0.00462 0.85228 0.85294 535 2.18596 0.20246 0.00475 0.14203 0.00741 0.85056 0.85161 540 2.18014 0.18549 0.00431 0.14064 0.01149 0.84787 0.84947 545 2.17205 0.17036 0.00393 0.13901 0.01697 0.84403 0.84634 550 2.16242 0.15750 0.00360 0.13725 0.02364 0.83911 0.84228 555 2.15207 0.14695 0.00333 0.13547 0.03108 0.83345 0.83753 560 2.14160 0.13859 0.00311 0.13373 0.03876 0.82751 0.83249 565 2.13148 0.13204 0.00293 0.13210 0.04624 0.82166 0.82748 570 2.12194 0.12693 0.00279 0.13059 0.05328 0.81613 0.82271 575 2.11307 0.12298 0.00268 0.12920 0.05975 0.81105 0.81830 580 2.10752 0.12086 0.00262 0.12834 0.06370 0.80796 0.81561 585 2.09975 0.11839 0.00254 0.12715 0.06900 0.80386 0.81202 590 2.09498 0.11719 0.00250 0.12642 0.07204 0.80154 0.80998 595 2.08848 0.11597 0.00245 0.12544 0.07584 0.79872 0.80750 600 2.08464 0.11550 0.00242 0.12487 0.07791 0.79722 0.80619 605 2.07979 0.11514 0.00239 0.12415 0.08049 0.79536 0.80454 610 2.07722 0.11498 0.00237 0.12377 0.08210 0.79413 0.80345 615 2.07428 0.11458 0.00234 0.12333 0.08485 0.79182 0.80138 620 2.07285 0.11402 0.00231 0.12310 0.08723 0.78967 0.79946 625 2.07173 0.11314 0.00227 0.12292 0.09025 0.78682 0.79690 630 2.07031 0.11113 0.00221 0.12267 0.09622 0.78111 0.79176 635 2.06936 0.10938 0.00216 0.12250 0.10120 0.77630 0.78742 640 2.06831 0.10736 0.00211 0.12230 0.10694 0.77076 0.78242 645 2.06707 0.10514 0.00205 0.12207 0.11338 0.76454 0.77679 650 2.06563 0.10289 0.00199 0.12182 0.12022 0.75796 0.77082 655 2.06314 0.09963 0.00190 0.12139 0.13084 0.74777 0.76154 660 2.06137 0.09761 0.00185 0.12109 0.13791 0.74100 0.75535 665 2.05957 0.09576 0.00180 0.12079 0.14480 0.73440 0.74931 670 2.05788 0.09408 0.00176 0.12052 0.15150 0.72799 0.74342 675 2.05637 0.09249 0.00172 0.12026 0.15815 0.72159 0.73753 680 2.05504 0.09090 0.00167 0.12004 0.16502 0.71493 0.73140 685 2.05446 0.09010 0.00165 0.11994 0.16857 0.71149 0.72822 690 2.05342 0.08837 0.00161 0.11976 0.17620 0.70404 0.72133 695 2.05252 0.08647 0.00156 0.11960 0.18466 0.69574 0.71364 700 2.05169 0.08435 0.00151 0.11944 0.19422 0.68635 0.70491 705 2.05080 0.08193 0.00146 0.11927 0.20520 0.67553 0.69484 710 2.04978 0.07928 0.00140 0.11908 0.21755 0.66337 0.68347 715 2.04919 0.07789 0.00137 0.11897 0.22422 0.65681 0.67731 720 2.04783 0.07500 0.00131 0.11873 0.23844 0.64283 0.66416 725 2.04619 0.07209 0.00125 0.11845 0.25351 0.62804 0.65019 730 2.04423 0.06918 0.00119 0.11812 0.26928 0.61261 0.63553 735 2.04316 0.06779 0.00116 0.11794 0.27716 0.60490 0.62818 740 2.04080 0.06509 0.00110 0.11756 0.29303 0.58941 0.61336 745 2.03955 0.06384 0.00108 0.11736 0.30071 0.58193 0.60617 750 2.03691 0.06150 0.00103 0.11694 0.31568 0.56738 0.59213 755 2.03419 0.05946 0.00099 0.11652 0.32956 0.55392 0.57909 760 2.03282 0.05855 0.00097 0.11630 0.33604 0.54766 0.57300 765 2.03009 0.05695 0.00093 0.11588 0.34793 0.53619 0.56181 770 2.02875 0.05627 0.00092 0.11568 0.35333 0.53100 0.55673 775 2.02620 0.05511 0.00089 0.11529 0.36303 0.52168 0.54759 780 2.02498 0.05461 0.00088 0.11510 0.36747 0.51743 0.54340 Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y 100 1.54361 0.84079 0.10565 0.13968 0.00000 0.86032 0.86032 105 1.63370 0.77799 0.09306 0.13350 0.00000 0.86650 0.86650 110 1.69829 0.70491 0.08050 0.12658 0.00000 0.87342 0.87342 115 1.74593 0.60403 0.06597 0.11654 0.00000 0.88346 0.88346 120 1.73851 0.51483 0.05391 0.10438 0.00000 0.89562 0.89562 125 1.73814 0.44915 0.04514 0.09697 0.00000 0.90303 0.90303 130 1.70497 0.37962 0.03668 0.08593 0.00000 0.91407 0.91407 135 1.66960 0.33744 0.03140 0.07765 0.00000 0.92235 0.92235 140 1.63179 0.30760 0.02761 0.07033 0.00000 0.92967 0.92967 145 1.60052 0.28978 0.02511 0.06494 0.00000 0.93506 0.93506 150 1.57033 0.27662 0.02317 0.06012 0.00000 0.93988 0.93988 155 1.52996 0.26351 0.02135 0.05414 0.00000 0.94586 0.94586 160 1.49574 0.27325 0.02145 0.05083 0.00000 0.94917 0.94917 165 1.47824 0.28334 0.02157 0.04966 0.00000 0.95034 0.95034 170 1.46279 0.29157 0.02154 0.04865 0.00000 0.95135 0.95135 175 1.44473 0.29102 0.02088 0.04660 0.00000 0.95340 0.95340 180 1.43536 0.29571 0.02064 0.04602 0.00000 0.95398 0.95398 185 1.41503 0.27734 0.01883 0.04217 0.00000 0.95783 0.95783 190 1.37183 0.27006 0.01786 0.03706 0.00000 0.96294 0.96294 195 1.31805 0.27929 0.01798 0.03286 0.00000 0.96714 0.96714 200 1.26885 0.29779 0.01871 0.03074 0.00000 0.96926 0.96926 205 1.20450 0.33138 0.02031 0.03051 0.00000 0.96949 0.96949 210 1.14572 0.39156 0.02342 0.03669 0.00000 0.96331 0.96331 215 1.08894 0.46150 0.02695 0.04827 0.00000 0.95173 0.95173 220 1.03331 0.56887 0.03246 0.07284 0.00000 0.92716 0.92716 225 1.01805 0.71006 0.03962 0.11024 0.00000 0.88976 0.88976 230 1.03612 0.85618 0.04675 0.15052 0.00000 0.84948 0.84948 235 1.10207 1.02451 0.05472 0.19385 0.00000 0.80615 0.80615 240 1.23756 1.18349 0.06196 0.22741 0.00000 0.77259 0.77259 245 1.48265 1.26247 0.06468 0.23549 0.00000 0.76451 0.76451 250 1.68800 1.21780 0.06119 0.22465 0.00000 0.77535 0.77535 255 1.83677 1.09989 0.05419 0.20632 0.00000 0.79368 0.79368 260 1.88609 0.96080 0.04639 0.18463 0.00000 0.81537 0.81537 265 1.87640 0.88391 0.04187 0.17111 0.00000 0.82889 0.82889 270 1.87404 0.84933 0.03951 0.16537 0.00000 0.83463 0.83463 275 1.87993 0.82040 0.03748 0.16140 0.00000 0.83860 0.83860 280 1.88195 0.79268 0.03554 0.15740 0.00000 0.84260 0.84260 285 1.87460 0.77913 0.03433 0.15467 0.00000 0.84533 0.84533 290 1.87568 0.78473 0.03397 0.15561 0.00000 0.84439 0.84439 295 1.89230 0.79070 0.03368 0.15810 0.00000 0.84190 0.84190 300 1.91279 0.79131 0.03314 0.16018 0.00000 0.83982 0.83982 305 1.93541 0.79291 0.03265 0.16264 0.00000 0.83736 0.83736 310 1.96526 0.79577 0.03221 0.16603 0.00000 0.83397 0.83397 315 2.00137 0.79668 0.03175 0.16981 0.00000 0.83019 0.83019 320 2.05243 0.78802 0.03090 0.17393 0.00000 0.82607 0.82607 325 2.10178 0.75587 0.02922 0.17516 0.00000 0.82484 0.82484 330 2.13564 0.69774 0.02653 0.17216 0.00000 0.82784 0.82784 335 2.14184 0.64483 0.02415 0.16716 0.00000 0.83284 0.83284 340 2.13138 0.60280 0.02224 0.16161 0.00000 0.83839 0.83839 345 2.11790 0.57868 0.02107 0.15757 0.00000 0.84243 0.84243 350 2.10442 0.55946 0.02005 0.15404 0.00000 0.84596 0.84596 355 2.09187 0.54753 0.01936 0.15132 0.00000 0.84868 0.84868 360 2.07906 0.54317 0.01893 0.14929 0.00000 0.85071 0.85071 365 2.07076 0.54813 0.01884 0.14871 0.00000 0.85129 0.85129 370 2.07267 0.55694 0.01890 0.14980 0.00000 0.85020 0.85020 375 2.08588 0.56388 0.01886 0.15213 0.00000 0.84787 0.84787 380 2.10188 0.56341 0.01861 0.15410 0.00000 0.84590 0.84590 385 2.11838 0.55734 0.01817 0.15560 0.00000 0.84440 0.84440 390 2.13334 0.54763 0.01763 0.15659 0.00000 0.84341 0.84341 395 2.14738 0.53608 0.01703 0.15734 0.00000 0.84266 0.84266 400 2.15913 0.52426 0.01647 0.15782 0.00000 0.84218 0.84218 405 2.17122 0.50555 0.01567 0.15781 0.00000 0.84219 0.84219 410 2.17622 0.48743 0.01494 0.15699 0.00000 0.84301 0.84301 415 2.17485 0.46842 0.01416 0.15532 0.00000 0.84468 0.84468 420 2.17089 0.45868 0.01370 0.15406 0.00000 0.84594 0.84594 425 2.16884 0.45471 0.01342 0.15348 0.00000 0.84651 0.84652 430 2.17208 0.45419 0.01325 0.15388 0.00000 0.84612 0.84612 435 2.17971 0.45336 0.01310 0.15483 0.00000 0.84517 0.84517 440 2.19425 0.44717 0.01276 0.15632 0.00000 0.84368 0.84368 445 2.20868 0.43240 0.01219 0.15720 0.00000 0.84279 0.84279 450 2.21560 0.41623 0.01161 0.15703 0.00001 0.84296 0.84296 455 2.21666 0.39615 0.01091 0.15587 0.00002 0.84412 0.84412 460 2.21331 0.38390 0.01047 0.15464 0.00002 0.84534 0.84534 465 2.20913 0.37626 0.01015 0.15360 0.00003 0.84637 0.84637 470 2.20682 0.37282 0.00996 0.15307 0.00004 0.84689 0.84690 475 2.20836 0.37190 0.00983 0.15323 0.00005 0.84673 0.84673 480 2.21470 0.37095 0.00970 0.15404 0.00005 0.84591 0.84591 485 2.22508 0.36722 0.00950 0.15525 0.00006 0.84469 0.84470 490 2.23712 0.35922 0.00919 0.15644 0.00009 0.84347 0.84349 495 2.24586 0.35056 0.00889 0.15716 0.00012 0.84273 0.84275 500 2.25607 0.33669 0.00845 0.15782 0.00018 0.84200 0.84203 505 2.26282 0.32517 0.00809 0.15816 0.00026 0.84159 0.84163 510 2.27100 0.30836 0.00758 0.15846 0.00043 0.84111 0.84118 515 2.27654 0.29433 0.00718 0.15858 0.00064 0.84078 0.84088 520 2.28232 0.27322 0.00659 0.15846 0.00116 0.84038 0.84057 525 2.28456 0.25570 0.00611 0.15805 0.00187 0.84008 0.84037 530 2.28434 0.23733 0.00562 0.15732 0.00305 0.83963 0.84011 535 2.28141 0.21889 0.00514 0.15625 0.00495 0.83880 0.83957 540 2.27587 0.20120 0.00468 0.15488 0.00784 0.83728 0.83849 545 2.26812 0.18493 0.00426 0.15328 0.01192 0.83480 0.83660 550 2.25874 0.17054 0.00390 0.15152 0.01726 0.83122 0.83379 555 2.24836 0.15811 0.00358 0.14971 0.02375 0.82654 0.83001 560 2.23751 0.14760 0.00331 0.14788 0.03115 0.82097 0.82543 565 2.22655 0.13878 0.00308 0.14609 0.03917 0.81475 0.82024 570 2.21566 0.13143 0.00289 0.14435 0.04751 0.80815 0.81468 575 2.20492 0.12539 0.00273 0.14266 0.05581 0.80153 0.80904 580 2.19787 0.12206 0.00264 0.14156 0.06113 0.79731 0.80543 585 2.18754 0.11814 0.00253 0.13998 0.06835 0.79167 0.80058 590 2.18090 0.11628 0.00248 0.13897 0.07238 0.78864 0.79797 595 2.17143 0.11458 0.00242 0.13756 0.07702 0.78542 0.79519 600 2.16560 0.11413 0.00239 0.13670 0.07910 0.78420 0.79415 605 2.15785 0.11432 0.00237 0.13557 0.08081 0.78362 0.79368 610 2.15345 0.11488 0.00237 0.13494 0.08122 0.78384 0.79390 615 2.14808 0.11610 0.00237 0.13418 0.08125 0.78457 0.79458 620 2.14534 0.11695 0.00237 0.13379 0.08121 0.78500 0.79497 625 2.14322 0.11770 0.00237 0.13350 0.08134 0.78516 0.79512 630 2.14108 0.11837 0.00235 0.13320 0.08232 0.78448 0.79453 635 2.14019 0.11838 0.00234 0.13307 0.08369 0.78324 0.79343 640 2.13963 0.11799 0.00231 0.13298 0.08576 0.78126 0.79167 645 2.13926 0.11717 0.00228 0.13291 0.08861 0.77848 0.78920 650 2.13896 0.11595 0.00224 0.13284 0.09223 0.77493 0.78603 655 2.13846 0.11345 0.00217 0.13272 0.09915 0.76813 0.77997 660 2.13802 0.11146 0.00211 0.13261 0.10464 0.76275 0.77515 665 2.13743 0.10929 0.00206 0.13248 0.11073 0.75678 0.76980 670 2.13675 0.10703 0.00200 0.13234 0.11732 0.75034 0.76401 675 2.13604 0.10470 0.00194 0.13219 0.12438 0.74343 0.75779 680 2.13531 0.10227 0.00188 0.13204 0.13202 0.73593 0.75102 685 2.13495 0.10103 0.00185 0.13197 0.13604 0.73199 0.74745 690 2.13423 0.09840 0.00179 0.13182 0.14479 0.72339 0.73965 695 2.13352 0.09558 0.00173 0.13166 0.15451 0.71382 0.73095 700 2.13276 0.09253 0.00166 0.13150 0.16541 0.70309 0.72115 705 2.13184 0.08921 0.00159 0.13131 0.17781 0.69087 0.70996 710 2.13069 0.08566 0.00151 0.13109 0.19175 0.67716 0.69733 715 2.13000 0.08381 0.00147 0.13096 0.19933 0.66971 0.69045 720 2.12834 0.08000 0.00139 0.13066 0.21560 0.65374 0.67563 725 2.12626 0.07617 0.00132 0.13030 0.23306 0.63664 0.65967 730 2.12377 0.07237 0.00124 0.12988 0.25154 0.61857 0.64270 735 2.12238 0.07056 0.00120 0.12966 0.26084 0.60951 0.63415 740 2.11926 0.06708 0.00114 0.12916 0.27961 0.59124 0.61682 745 2.11759 0.06548 0.00110 0.12889 0.28870 0.58241 0.60840 750 2.11402 0.06252 0.00105 0.12833 0.30633 0.56533 0.59203 755 2.11029 0.06000 0.00100 0.12776 0.32244 0.54981 0.57706 760 2.10840 0.05891 0.00097 0.12746 0.32980 0.54274 0.57021 765 2.10458 0.05707 0.00093 0.12688 0.34296 0.53016 0.55797 770 2.10270 0.05632 0.00092 0.12660 0.34868 0.52472 0.55265 775 2.09908 0.05517 0.00089 0.12605 0.35828 0.51567 0.54377 780 2.09734 0.05473 0.00088 0.12579 0.36234 0.51187 0.54003 Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z 100 1.53041 0.82357 0.10349 0.13551 0.00000 0.86449 0.86449 105 1.60626 0.78833 0.09430 0.13340 0.00000 0.86660 0.86660 110 1.67786 0.71798 0.08200 0.12685 0.00000 0.87315 0.87315 115 1.72960 0.64547 0.07049 0.12062 0.00000 0.87938 0.87938 120 1.76134 0.54765 0.05735 0.11099 0.00000 0.88901 0.88901 125 1.75489 0.44712 0.04493 0.09882 0.00000 0.90118 0.90118 130 1.71995 0.38157 0.03687 0.08801 0.00000 0.91199 0.91199 135 1.67704 0.32906 0.03062 0.07789 0.00000 0.92211 0.92211 140 1.63465 0.30535 0.02740 0.07051 0.00000 0.92949 0.92949 145 1.59505 0.28231 0.02446 0.06366 0.00000 0.93634 0.93634 150 1.54975 0.27178 0.02277 0.05720 0.00000 0.94280 0.94280 155 1.50279 0.28432 0.02304 0.05258 0.00000 0.94742 0.94742 160 1.47289 0.30740 0.02413 0.05123 0.00000 0.94877 0.94877 165 1.47070 0.35164 0.02676 0.05543 0.00000 0.94457 0.94457 170 1.50075 0.35267 0.02605 0.05881 0.00000 0.94119 0.94119 175 1.48279 0.32796 0.02353 0.05431 0.00000 0.94569 0.94569 180 1.47268 0.33181 0.02316 0.05359 0.00000 0.94641 0.94641 185 1.46091 0.31220 0.02120 0.05036 0.00000 0.94964 0.94964 190 1.42072 0.30618 0.02025 0.04548 0.00000 0.95452 0.95452 195 1.38167 0.31833 0.02049 0.04278 0.00000 0.95722 0.95722 200 1.34829 0.33012 0.02074 0.04095 0.00000 0.95905 0.95905 205 1.29779 0.34736 0.02129 0.03876 0.00000 0.96124 0.96124 210 1.23771 0.38620 0.02310 0.03988 0.00000 0.96012 0.96012 215 1.17058 0.45657 0.02666 0.04828 0.00000 0.95172 0.95172 220 1.12946 0.57806 0.03299 0.07208 0.00000 0.92792 0.92792 225 1.15182 0.71089 0.03967 0.10289 0.00000 0.89711 0.89711 230 1.20994 0.81207 0.04434 0.12692 0.00000 0.87308 0.87308 235 1.28069 0.90417 0.04829 0.14891 0.00000 0.85109 0.85109 240 1.37450 0.97547 0.05107 0.16568 0.00000 0.83432 0.83432 245 1.49376 1.02583 0.05256 0.17826 0.00000 0.82174 0.82174 250 1.62427 1.02787 0.05165 0.18207 0.00000 0.81793 0.81793 255 1.72488 0.97264 0.04792 0.17578 0.00000 0.82422 0.82422 260 1.77206 0.91049 0.04396 0.16739 0.00000 0.83261 0.83261 265 1.78977 0.88003 0.04169 0.16339 0.00000 0.83661 0.83661 270 1.81680 0.86910 0.04043 0.16370 0.00000 0.83630 0.83630 275 1.84266 0.85273 0.03895 0.16318 0.00000 0.83682 0.83682 280 1.86898 0.85502 0.03834 0.16583 0.00000 0.83417 0.83417 285 1.92182 0.85193 0.03754 0.17009 0.00000 0.82991 0.82991 290 1.96795 0.81466 0.03527 0.16897 0.00000 0.83103 0.83103 295 1.98142 0.78590 0.03347 0.16629 0.00000 0.83371 0.83371 300 2.00110 0.78005 0.03267 0.16752 0.00000 0.83248 0.83248 305 2.04110 0.76808 0.03163 0.17014 0.00000 0.82986 0.82986 310 2.08174 0.73724 0.02984 0.17068 0.00000 0.82932 0.82932 315 2.10571 0.70066 0.02792 0.16905 0.00000 0.83095 0.83095 320 2.12036 0.67076 0.02630 0.16739 0.00000 0.83261 0.83261 325 2.13724 0.64834 0.02506 0.16698 0.00000 0.83302 0.83302 330 2.16060 0.61635 0.02343 0.16654 0.00000 0.83346 0.83346 335 2.17565 0.57830 0.02166 0.16475 0.00000 0.83525 0.83525 340 2.17870 0.54058 0.01995 0.16174 0.00000 0.83826 0.83826 345 2.17766 0.51296 0.01867 0.15926 0.00000 0.84074 0.84074 350 2.17510 0.48389 0.01734 0.15656 0.00000 0.84344 0.84344 355 2.17173 0.46144 0.01631 0.15438 0.00000 0.84562 0.84562 360 2.16965 0.43881 0.01530 0.15242 0.00000 0.84758 0.84758 365 2.16363 0.41354 0.01421 0.14982 0.00000 0.85018 0.85018 370 2.15259 0.39450 0.01339 0.14702 0.00000 0.85298 0.85298 375 2.13704 0.38008 0.01271 0.14394 0.00000 0.85606 0.85606 380 2.12583 0.37389 0.01235 0.14200 0.00000 0.85800 0.85800 385 2.11873 0.37082 0.01209 0.14082 0.00000 0.85917 0.85917 390 2.11600 0.36817 0.01185 0.14028 0.00001 0.85972 0.85972 395 2.11632 0.36338 0.01154 0.14001 0.00001 0.85998 0.85998 400 2.11662 0.35705 0.01122 0.13966 0.00001 0.86033 0.86033 405 2.11450 0.34831 0.01080 0.13882 0.00002 0.86116 0.86116 410 2.11019 0.34285 0.01051 0.13789 0.00002 0.86209 0.86209 415 2.10491 0.34173 0.01033 0.13709 0.00003 0.86288 0.86289 420 2.10460 0.34498 0.01030 0.13724 0.00003 0.86273 0.86273 425 2.11024 0.34859 0.01029 0.13825 0.00003 0.86172 0.86173 430 2.12097 0.34925 0.01019 0.13978 0.00003 0.86019 0.86019 435 2.13206 0.34650 0.01001 0.14115 0.00004 0.85881 0.85882 440 2.14747 0.33745 0.00963 0.14276 0.00006 0.85718 0.85719 445 2.16122 0.32115 0.00905 0.14377 0.00010 0.85613 0.85614 450 2.16801 0.30410 0.00848 0.14382 0.00018 0.85600 0.85603 455 2.16950 0.28169 0.00776 0.14292 0.00037 0.85671 0.85677 460 2.16597 0.26578 0.00725 0.14168 0.00061 0.85771 0.85780 465 2.16005 0.25303 0.00683 0.14027 0.00093 0.85880 0.85893 470 2.15348 0.24365 0.00651 0.13893 0.00129 0.85978 0.85996 475 2.14778 0.23722 0.00627 0.13785 0.00163 0.86051 0.86074 480 2.14406 0.23257 0.00608 0.13713 0.00197 0.86090 0.86117 485 2.14245 0.22824 0.00590 0.13673 0.00236 0.86092 0.86124 490 2.14227 0.22324 0.00571 0.13650 0.00286 0.86064 0.86103 495 2.14255 0.21896 0.00556 0.13638 0.00334 0.86028 0.86073 500 2.14321 0.21293 0.00534 0.13625 0.00413 0.85962 0.86018 505 2.14412 0.20824 0.00518 0.13621 0.00486 0.85894 0.85959 510 2.14635 0.20141 0.00495 0.13629 0.00609 0.85762 0.85845 515 2.14875 0.19520 0.00476 0.13642 0.00740 0.85619 0.85719 520 2.15213 0.18462 0.00445 0.13656 0.01008 0.85336 0.85472 525 2.15386 0.17485 0.00418 0.13650 0.01324 0.85026 0.85204 530 2.15416 0.16379 0.00388 0.13622 0.01786 0.84592 0.84831 535 2.15255 0.15210 0.00357 0.13567 0.02433 0.84000 0.84322 540 2.14895 0.14053 0.00327 0.13485 0.03292 0.83223 0.83652 545 2.14359 0.12975 0.00299 0.13381 0.04352 0.82266 0.82823 550 2.13689 0.12019 0.00275 0.13263 0.05572 0.81165 0.81863 555 2.12940 0.11207 0.00254 0.13136 0.06878 0.79986 0.80826 560 2.12162 0.10536 0.00236 0.13009 0.08198 0.78793 0.79771 565 2.11387 0.09990 0.00222 0.12886 0.09475 0.77639 0.78743 570 2.10644 0.09543 0.00210 0.12768 0.10690 0.76541 0.77758 575 2.09936 0.09171 0.00200 0.12658 0.11844 0.75497 0.76816 580 2.09484 0.08953 0.00194 0.12588 0.12588 0.74825 0.76206 585 2.08831 0.08665 0.00186 0.12487 0.13660 0.73853 0.75321 590 2.08411 0.08500 0.00181 0.12423 0.14332 0.73245 0.74765 595 2.07802 0.08289 0.00175 0.12330 0.15271 0.72400 0.73989 600 2.07409 0.08172 0.00171 0.12270 0.15843 0.71887 0.73516 605 2.06851 0.08033 0.00167 0.12186 0.16606 0.71209 0.72888 610 2.06502 0.07961 0.00164 0.12133 0.17058 0.70808 0.72517 615 2.06009 0.07870 0.00160 0.12059 0.17683 0.70257 0.72003 620 2.05702 0.07820 0.00158 0.12013 0.18074 0.69913 0.71682 625 2.05406 0.07776 0.00156 0.11969 0.18446 0.69585 0.71375 630 2.04985 0.07720 0.00154 0.11906 0.18972 0.69122 0.70941 635 2.04714 0.07694 0.00152 0.11866 0.19289 0.68845 0.70681 640 2.04453 0.07679 0.00151 0.11827 0.19562 0.68611 0.70460 645 2.04201 0.07678 0.00149 0.11790 0.19786 0.68424 0.70283 650 2.03963 0.07692 0.00149 0.11755 0.19957 0.68288 0.70153 655 2.03640 0.07742 0.00148 0.11708 0.20101 0.68191 0.70059 660 2.03455 0.07795 0.00148 0.11681 0.20121 0.68198 0.70063 665 2.03300 0.07860 0.00148 0.11659 0.20102 0.68239 0.70098 670 2.03183 0.07931 0.00148 0.11643 0.20060 0.68297 0.70151 675 2.03106 0.08001 0.00148 0.11633 0.20026 0.68341 0.70191 680 2.03068 0.08056 0.00148 0.11628 0.20048 0.68324 0.70175 685 2.03065 0.08076 0.00148 0.11628 0.20088 0.68284 0.70138 690 2.03084 0.08096 0.00147 0.11631 0.20246 0.68123 0.69988 695 2.03131 0.08077 0.00146 0.11638 0.20545 0.67818 0.69704 700 2.03193 0.08015 0.00144 0.11646 0.21011 0.67344 0.69262 705 2.03260 0.07906 0.00141 0.11654 0.21660 0.66685 0.68647 710 2.03319 0.07754 0.00137 0.11660 0.22499 0.65840 0.67855 715 2.03341 0.07662 0.00135 0.11662 0.22989 0.65349 0.67394 720 2.03366 0.07456 0.00130 0.11663 0.24087 0.64250 0.66360 725 2.03360 0.07229 0.00125 0.11659 0.25317 0.63024 0.65203 730 2.03320 0.06986 0.00120 0.11650 0.26667 0.61683 0.63931 735 2.03288 0.06865 0.00117 0.11643 0.27358 0.60998 0.63279 740 2.03203 0.06625 0.00112 0.11628 0.28775 0.59597 0.61942 745 2.03151 0.06510 0.00110 0.11619 0.29477 0.58904 0.61279 750 2.03030 0.06286 0.00105 0.11598 0.30890 0.57512 0.59941 755 2.02893 0.06078 0.00101 0.11575 0.32270 0.56155 0.58632 760 2.02821 0.05980 0.00099 0.11564 0.32942 0.55494 0.57992 765 2.02672 0.05797 0.00095 0.11539 0.34237 0.54224 0.56759 770 2.02596 0.05713 0.00093 0.11527 0.34856 0.53616 0.56167 775 2.02446 0.05558 0.00090 0.11503 0.36038 0.52459 0.55036 780 2.02373 0.05486 0.00088 0.11492 0.36608 0.51900 0.54490 Job completed on Thu 24 July 2025 at 12:31:41 CST after 19205 s (5:20:05) Entire job completed on Thu 24 July 2025 at 12:31:41 CST after 19205 s (5:20:05) and running 2 tasks.