[Mon May 22 19:15:09 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0' MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/medea/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Geometry optimization (atom positions) VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Van der Waals interactions are added by means of a forcefield (DFT+D2 approach of S. Grimme). Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a user-defined planewave cutoff energy of 700.000 eV. The electronic iterations convergence is 1.00E-04 eV using the Normal (blocked Davidson) algorithm and real space projection operators. The requested k-spacing is 0.4 per Angstrom, which leads to a 2x1x1 mesh. This corresponds to actual k-spacings of 0.327 x 0.391 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. Other non-default parameters: Convergence criterion for ionic relaxations is 0.05 eV/Ang Number of steps is 800 ========================================== Using version 4.0 GGA-PBE / PAW potentials: Mg PAW_PBE Mg 13Apr2007 S PAW_PBE S 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 K sv PAW_PBE K_sv 06Sep2000 Cl PAW_PBE Cl 06Sep2000 There are 2 symmetry-unique k-points The plane wave cutoff is 700.00 eV VASP energy: -1367.039806 eV for K16Mg16S16Cl16O108H88 cell Non-dispersive: -1345.320696 eV Van der Waals: -21.719110 eV Initial VASP energy: -1363.061400 eV for K16Mg16S16Cl16O108H88 cell Relaxation energy: -3.978406 eV gained after 186 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)4 ----------------- ----------------- VASP Energy -341.759951 -1367.039806 eV = -32974.815 -131899.258 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.601830 b 16.055600 c 34.500000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 5318.628390 Ang^3 Density: 1.221 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: -195.000 MPa = -1.950 kbar XX YY ZZ YZ XZ XY Stress: 80.441 235.090 268.030 -0.000 -27.762 -0.000 MPa = 0.804 2.351 2.680 -0.000 -0.278 -0.000 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Mg1 0.7500 0.5000 0.5161 0.7392 0.5000 0.5253 Mg2 0.2500 0.0000 0.5161 0.2385 0.0000 0.5199 Mg3 0.4960 0.2502 0.5171 0.5098 0.2396 0.5228 Mg4 0.4960 0.7498 0.5171 0.5098 0.7604 0.5228 S1 0.7440 0.3289 0.5713 0.7564 0.3256 0.5740 S2 0.7440 0.6711 0.5713 0.7564 0.6744 0.5740 S3 0.2378 0.1711 0.5721 0.2475 0.1703 0.5728 S4 0.2378 0.8289 0.5721 0.2475 0.8297 0.5728 O1 0.1532 0.2404 0.5562 0.1791 0.2465 0.5553 O2 0.1532 0.7596 0.5562 0.1791 0.7535 0.5553 O3 0.6567 0.2597 0.5569 0.6772 0.2516 0.5581 O4 0.6567 0.7403 0.5569 0.6772 0.7484 0.5581 O5 0.8900 0.3175 0.5583 0.8976 0.3241 0.5558 O6 0.8900 0.6825 0.5583 0.8976 0.6759 0.5558 O7 0.6879 0.4105 0.5567 0.6812 0.4033 0.5597 O8 0.6879 0.5895 0.5567 0.6812 0.5967 0.5597 O9 0.1843 0.0901 0.5556 0.1736 0.0952 0.5547 O10 0.1843 0.9099 0.5556 0.1736 0.9048 0.5547 O11 0.3868 0.1836 0.5604 0.3951 0.1704 0.5595 O12 0.3868 0.8164 0.5604 0.3951 0.8296 0.5595 O13 0.7371 0.3333 0.6144 0.7639 0.3240 0.6158 O14 0.7371 0.6667 0.6144 0.7639 0.6760 0.6158 O15 0.2230 0.1677 0.6146 0.2350 0.1686 0.6144 O16 0.2230 0.8323 0.6146 0.2350 0.8314 0.6144 O17 0.4438 0.0000 0.5424 0.4339 0.0000 0.5435 O18 0.4201 0.3638 0.5360 0.4166 0.3513 0.5407 O19 0.4201 0.6362 0.5360 0.4166 0.6487 0.5407 O20 0.9137 0.1378 0.5323 0.9175 0.1450 0.5370 O21 0.9137 0.8622 0.5323 0.9175 0.8550 0.5370 H1 0.4521 0.0000 0.5708 0.4412 0.0000 0.5716 H2 0.5383 0.0000 0.5320 0.5279 0.0000 0.5333 H5 0.3665 0.3617 0.5607 0.3336 0.3346 0.5556 H6 0.3665 0.6383 0.5607 0.3336 0.6654 0.5556 H7 0.5081 0.3912 0.5434 0.4880 0.3768 0.5576 H8 0.5081 0.6088 0.5434 0.4880 0.6232 0.5576 H9 0.8319 0.1362 0.5494 0.8523 0.1620 0.5575 H10 0.8319 0.8638 0.5494 0.8523 0.8380 0.5575 H11 0.9874 0.1057 0.5451 0.0009 0.1169 0.5490 H12 0.9874 0.8943 0.5451 0.0009 0.8831 0.5490 K1 0.8710 0.5000 0.0546 0.8326 0.5000 0.0445 K2 0.4898 0.5000 0.1202 0.4669 0.5000 0.1176 K3 0.5821 0.8075 0.1177 0.5769 0.8189 0.1263 K4 0.5821 0.1925 0.1177 0.5769 0.1811 0.1263 Mg5 0.9375 0.7500 0.0864 0.9213 0.7570 0.0918 Mg6 0.9375 0.2500 0.0864 0.9213 0.2430 0.0918 Mg7 0.1290 0.7502 0.2287 0.1239 0.7543 0.2317 Mg8 0.1290 0.2498 0.2287 0.1239 0.2457 0.2317 S5 0.8810 0.8289 0.1745 0.8796 0.8321 0.1764 S6 0.8810 0.1711 0.1745 0.8796 0.1679 0.1764 S7 0.3872 0.6711 0.1737 0.3858 0.6708 0.1713 S8 0.3872 0.3289 0.1737 0.3858 0.3292 0.1713 Cl4 0.1538 0.5000 0.1103 0.1279 0.5000 0.0975 Cl5 0.8006 0.5000 0.1482 0.7765 0.5000 0.1441 Cl6 0.2876 0.8887 0.1249 0.2829 0.8804 0.1067 Cl7 0.2876 0.1113 0.1249 0.2829 0.1196 0.1067 O22 0.4718 0.7404 0.1895 0.4742 0.7372 0.1886 O23 0.4718 0.2596 0.1895 0.4742 0.2628 0.1886 O24 0.9683 0.7597 0.1889 0.9697 0.7620 0.1881 O25 0.9683 0.2403 0.1889 0.9697 0.2380 0.1881 O26 0.7350 0.8175 0.1874 0.7364 0.8214 0.1901 O27 0.7350 0.1825 0.1874 0.7364 0.1786 0.1901 O28 0.9371 0.9105 0.1891 0.9414 0.9130 0.1889 O29 0.9371 0.0895 0.1891 0.9414 0.0870 0.1889 O30 0.4407 0.5901 0.1902 0.4291 0.5880 0.1864 O31 0.4407 0.4099 0.1902 0.4291 0.4120 0.1864 O32 0.2382 0.6836 0.1853 0.2361 0.6892 0.1803 O33 0.2382 0.3164 0.1853 0.2361 0.3108 0.1803 O34 0.8879 0.8333 0.1313 0.8752 0.8366 0.1323 O35 0.8879 0.1667 0.1313 0.8752 0.1634 0.1323 O36 0.4020 0.6677 0.1312 0.4063 0.6707 0.1284 O37 0.4020 0.3323 0.1312 0.4063 0.3293 0.1284 O38 0.1812 0.5000 0.2034 0.1782 0.5000 0.2025 O39 0.7830 0.6712 0.1073 0.8074 0.6528 0.0938 O40 0.7830 0.3288 0.1073 0.8074 0.3472 0.0938 O41 0.2049 0.8638 0.2098 0.2109 0.8629 0.2071 O42 0.2049 0.1362 0.2098 0.2109 0.1371 0.2071 O43 0.7113 0.6378 0.2135 0.7355 0.6438 0.2122 O44 0.7113 0.3622 0.2135 0.7355 0.3562 0.2122 O45 0.0855 0.6865 0.1168 0.0795 0.6876 0.1153 O46 0.0855 0.3135 0.1168 0.0795 0.3124 0.1153 O47 0.3014 0.5000 0.0331 0.2879 0.5000 0.0202 H15 0.1729 0.5000 0.1750 0.1611 0.5000 0.1747 H16 0.0867 0.5000 0.2138 0.0874 0.5000 0.2152 H17 0.7141 0.6529 0.0873 0.7193 0.6469 0.0780 H18 0.7141 0.3471 0.0873 0.7193 0.3531 0.0780 H19 0.8002 0.6209 0.1232 0.8062 0.6084 0.1141 H20 0.8002 0.3791 0.1232 0.8062 0.3916 0.1141 H21 0.2585 0.8617 0.1851 0.2675 0.8490 0.1845 H22 0.2585 0.1383 0.1851 0.2675 0.1510 0.1845 H23 0.1169 0.8912 0.2024 0.1273 0.8919 0.1975 H24 0.1169 0.1088 0.2024 0.1273 0.1081 0.1975 H25 0.7931 0.6362 0.1964 0.8362 0.6527 0.2126 H26 0.7931 0.3638 0.1964 0.8362 0.3473 0.2126 H27 0.6376 0.6057 0.2007 0.7158 0.6028 0.1920 H28 0.6376 0.3943 0.2007 0.7158 0.3972 0.1920 H29 0.0952 0.6253 0.1143 0.0764 0.6261 0.1132 H30 0.0952 0.3747 0.1143 0.0764 0.3739 0.1132 H31 0.1251 0.6991 0.1424 0.1313 0.6978 0.1403 H32 0.1251 0.3009 0.1424 0.1313 0.3022 0.1403 H33 0.2594 0.5000 0.0596 0.2553 0.5000 0.0473 H34 0.4032 0.5000 0.0352 0.3897 0.5000 0.0207 K5 0.0040 0.0000 0.1182 -0.0002 0.0000 0.1178 K6 0.7460 0.0000 0.3411 0.7367 0.0000 0.3437 K7 0.8790 0.5000 0.4047 0.8775 0.5000 0.4131 K8 0.3648 0.0000 0.4067 0.3508 0.0000 0.4098 K9 0.3852 0.0000 0.0526 0.3550 0.0000 0.0363 K10 0.2602 0.5000 0.3391 0.2478 0.5000 0.3386 K11 0.4571 0.3075 0.4042 0.4612 0.3112 0.4129 K12 0.4571 0.6925 0.4042 0.4612 0.6888 0.4129 K13 0.2929 0.3075 0.0551 0.2871 0.3134 0.0583 K14 0.2929 0.6925 0.0551 0.2871 0.6866 0.0583 K15 0.1679 0.8075 0.3416 0.1703 0.8009 0.3487 K16 0.1679 0.1925 0.3416 0.1703 0.1991 0.3487 Mg9 0.8750 0.0000 0.2296 0.8802 0.0000 0.2334 Mg10 0.3750 0.5000 0.2296 0.3810 0.5000 0.2295 Mg11 0.8125 0.2500 0.3729 0.8100 0.2549 0.3789 Mg12 0.8125 0.7500 0.3729 0.8100 0.7451 0.3789 Mg13 0.0040 0.2502 0.5152 0.0171 0.2573 0.5193 Mg14 0.0040 0.7498 0.5152 0.0171 0.7427 0.5193 Mg15 0.6210 0.7502 0.2306 0.6187 0.7457 0.2333 Mg16 0.6210 0.2498 0.2306 0.6187 0.2543 0.2333 S9 0.7560 0.3289 0.4610 0.7614 0.3317 0.4648 S10 0.7560 0.6711 0.4610 0.7614 0.6683 0.4648 S11 0.8690 0.8289 0.2847 0.8695 0.8278 0.2859 S12 0.8690 0.1711 0.2847 0.8695 0.1722 0.2859 S13 0.2622 0.1711 0.4602 0.2664 0.1710 0.4612 S14 0.2622 0.8289 0.4602 0.2664 0.8290 0.4612 S15 0.3628 0.6711 0.2856 0.3633 0.6703 0.2840 S16 0.3628 0.3289 0.2856 0.3633 0.3297 0.2840 Cl8 0.0288 0.0000 0.3968 0.0190 0.0000 0.3921 Cl9 0.7212 0.0000 0.0625 0.6740 0.0000 0.0563 Cl10 0.5962 0.5000 0.3490 0.5865 0.5000 0.3456 Cl11 0.6756 0.0000 0.4347 0.6643 0.0000 0.4334 Cl12 0.0744 0.0000 0.0246 0.0413 0.0000 0.0275 Cl13 0.9494 0.5000 0.3111 0.9335 0.5000 0.3005 Cl14 0.1626 0.3887 0.4114 0.1613 0.3879 0.4079 Cl15 0.1626 0.6113 0.4114 0.1613 0.6121 0.4079 Cl16 0.5874 0.3887 0.0479 0.5838 0.3683 0.0374 Cl17 0.5874 0.6113 0.0479 0.5838 0.6317 0.0374 Cl18 0.4624 0.8887 0.3344 0.4582 0.8877 0.3313 Cl19 0.4624 0.1113 0.3344 0.4582 0.1123 0.3313 O48 0.3468 0.2404 0.4761 0.3632 0.2334 0.4779 O49 0.3468 0.7596 0.4761 0.3632 0.7666 0.4779 O50 0.2782 0.7404 0.2697 0.2848 0.7413 0.2669 O51 0.2782 0.2596 0.2697 0.2848 0.2587 0.2669 O52 0.8433 0.2597 0.4754 0.8572 0.2642 0.4759 O53 0.8433 0.7403 0.4754 0.8572 0.7358 0.4759 O54 0.7817 0.7597 0.2704 0.7841 0.7585 0.2700 O55 0.7817 0.2403 0.2704 0.7841 0.2415 0.2700 O56 0.6100 0.3175 0.4740 0.6182 0.3155 0.4775 O57 0.6100 0.6825 0.4740 0.6182 0.6845 0.4775 O58 0.0150 0.8175 0.2718 0.0156 0.8177 0.2725 O59 0.0150 0.1825 0.2718 0.0156 0.1823 0.2725 O60 0.8121 0.4105 0.4756 0.8126 0.4143 0.4792 O61 0.8121 0.5895 0.4756 0.8126 0.5857 0.4792 O62 0.8129 0.9105 0.2702 0.8130 0.9093 0.2703 O63 0.8129 0.0895 0.2702 0.8130 0.0907 0.2703 O64 0.3157 0.0901 0.4767 0.2990 0.0864 0.4761 O65 0.3157 0.9099 0.4767 0.2990 0.9136 0.4761 O66 0.3093 0.5901 0.2691 0.3068 0.5907 0.2657 O67 0.3093 0.4099 0.2691 0.3068 0.4093 0.2657 O68 0.1132 0.1836 0.4719 0.1190 0.1951 0.4706 O69 0.1132 0.8164 0.4719 0.1190 0.8049 0.4706 O70 0.5118 0.6836 0.2739 0.5129 0.6791 0.2732 O71 0.5118 0.3164 0.2739 0.5129 0.3209 0.2732 O72 0.7629 0.3333 0.4179 0.7614 0.3388 0.4206 O73 0.7629 0.6667 0.4179 0.7614 0.6612 0.4206 O76 0.8621 0.8333 0.3279 0.8626 0.8310 0.3284 O77 0.8621 0.1667 0.3279 0.8626 0.1690 0.3284 O78 0.2770 0.1677 0.4177 0.2841 0.1698 0.4182 O79 0.2770 0.8323 0.4177 0.2841 0.8302 0.4182 O82 0.3480 0.6677 0.3280 0.3450 0.6657 0.3258 O83 0.3480 0.3323 0.3280 0.3450 0.3343 0.3258 O84 0.0562 0.0000 0.4899 0.0417 0.0000 0.4923 O85 0.5688 0.5000 0.2559 0.5709 0.5000 0.2558 O86 0.6779 0.0000 0.2090 0.6828 0.0000 0.2089 O87 0.0721 0.0000 0.2502 0.0795 0.0000 0.2501 O88 0.5529 0.5000 0.4955 0.5474 0.5000 0.5001 O89 0.9471 0.5000 0.5368 0.9395 0.5000 0.5473 O90 0.6580 0.1712 0.3938 0.6577 0.1711 0.3934 O91 0.6580 0.8288 0.3938 0.6577 0.8289 0.3934 O92 0.0920 0.1712 0.0655 0.0590 0.1837 0.0567 O93 0.0920 0.8288 0.0655 0.0590 0.8163 0.0567 O94 0.9670 0.6712 0.3520 0.9561 0.6682 0.3516 O95 0.9670 0.3288 0.3520 0.9561 0.3318 0.3516 O96 0.0799 0.3638 0.4963 0.0860 0.3750 0.4986 O97 0.0799 0.6362 0.4963 0.0860 0.6250 0.4986 O98 0.5451 0.8638 0.2495 0.5450 0.8620 0.2492 O99 0.5451 0.1362 0.2495 0.5450 0.1380 0.2492 O100 0.5863 0.1378 0.5000 0.6220 0.1355 0.5014 O101 0.5863 0.8622 0.5000 0.6220 0.8645 0.5014 O102 0.0387 0.6378 0.2458 0.0471 0.6368 0.2447 O103 0.0387 0.3622 0.2458 0.0471 0.3632 0.2447 O104 0.9605 0.1865 0.4033 0.9625 0.1889 0.4056 O105 0.9605 0.8135 0.4033 0.9625 0.8111 0.4056 O106 0.7895 0.1865 0.0560 0.7567 0.1974 0.0569 O107 0.7895 0.8135 0.0560 0.7567 0.8026 0.0569 O108 0.6645 0.6865 0.3425 0.6595 0.6870 0.3452 O109 0.6645 0.3135 0.3425 0.6595 0.3130 0.3452 O110 0.5736 0.0000 0.1396 0.5589 0.0000 0.1373 O111 0.1764 0.0000 0.3197 0.1742 0.0000 0.3180 O112 0.4486 0.5000 0.4261 0.4463 0.5000 0.4262 H35 0.0479 0.0000 0.4615 0.0278 0.0000 0.4643 H36 0.5771 0.5000 0.2843 0.5737 0.5000 0.2847 H37 0.9617 0.0000 0.5003 0.9505 0.0000 0.5045 H38 0.6633 0.5000 0.2455 0.6680 0.5000 0.2480 H39 0.6479 0.0000 0.1814 0.6487 0.0000 0.1820 H40 0.1021 0.0000 0.2779 0.1118 0.0000 0.2786 H41 0.5229 0.5000 0.4679 0.5177 0.5000 0.4728 H42 0.9771 0.5000 0.5644 0.9439 0.5000 0.5755 H43 0.5912 0.0000 0.2239 0.5990 0.0000 0.2248 H44 0.1588 0.0000 0.2354 0.1656 0.0000 0.2355 H45 0.4662 0.5000 0.5104 0.4635 0.5000 0.5158 H46 0.0338 0.5000 0.5219 0.0346 0.5000 0.5378 H47 0.5891 0.1529 0.3738 0.5865 0.1550 0.3737 H48 0.5891 0.8471 0.3738 0.5865 0.8450 0.3737 H49 0.1609 0.1529 0.0855 0.1377 0.1616 0.0734 H50 0.1609 0.8471 0.0855 0.1377 0.8384 0.0734 H51 0.0359 0.6529 0.3720 0.0280 0.6466 0.3708 H52 0.0359 0.3471 0.3720 0.0280 0.3534 0.3708 H53 0.6752 0.1209 0.4097 0.6680 0.1222 0.4108 H54 0.6752 0.8791 0.4097 0.6680 0.8778 0.4108 H55 0.0748 0.1209 0.0496 0.0329 0.1334 0.0412 H56 0.0748 0.8791 0.0496 0.0329 0.8666 0.0412 H57 0.9498 0.6209 0.3361 0.9278 0.6202 0.3358 H58 0.9498 0.3791 0.3361 0.9278 0.3798 0.3358 H59 0.1335 0.3617 0.4716 0.1312 0.3709 0.4732 H60 0.1335 0.6383 0.4716 0.1312 0.6291 0.4732 H61 0.4915 0.8617 0.2742 0.4927 0.8634 0.2744 H62 0.4915 0.1383 0.2742 0.4927 0.1366 0.2744 H63 0.9919 0.3912 0.4889 0.9935 0.3997 0.4933 H64 0.9919 0.6088 0.4889 0.9935 0.6003 0.4933 H65 0.6331 0.8912 0.2569 0.6344 0.8888 0.2564 H66 0.6331 0.1088 0.2569 0.6344 0.1112 0.2564 H67 0.6681 0.1362 0.4829 0.7227 0.1453 0.5020 H68 0.6681 0.8638 0.4829 0.7227 0.8547 0.5020 H69 0.9569 0.6362 0.2629 0.9841 0.6191 0.2657 H70 0.9569 0.3638 0.2629 0.9841 0.3809 0.2657 H71 0.5126 0.1057 0.4872 0.6031 0.1000 0.4790 H72 0.5126 0.8943 0.4872 0.6031 0.9000 0.4790 H73 0.1124 0.6057 0.2586 0.1368 0.6085 0.2515 H74 0.1124 0.3943 0.2586 0.1368 0.3915 0.2515 H75 0.9702 0.1253 0.4008 0.9675 0.1278 0.4027 H76 0.9702 0.8747 0.4008 0.9675 0.8722 0.4027 H77 0.7798 0.1253 0.0584 0.7418 0.1385 0.0495 H78 0.7798 0.8747 0.0584 0.7418 0.8615 0.0495 H79 0.6548 0.6253 0.3449 0.6456 0.6260 0.3469 H80 0.6548 0.3747 0.3449 0.6456 0.3740 0.3469 H81 0.0001 0.1991 0.4289 0.0100 0.2003 0.4310 H82 0.0001 0.8009 0.4289 0.0100 0.7997 0.4310 H83 0.7499 0.1991 0.0304 0.7007 0.2340 0.0401 H84 0.7499 0.8009 0.0304 0.7007 0.7660 0.0401 H85 0.6249 0.6991 0.3169 0.6235 0.7019 0.3196 H86 0.6249 0.3009 0.3169 0.6235 0.2981 0.3196 H87 0.6156 0.0000 0.1131 0.5953 0.0000 0.1101 H88 0.1344 0.0000 0.3461 0.1256 0.0000 0.3437 H89 0.4906 0.5000 0.3997 0.4851 0.5000 0.3998 H90 0.4718 0.0000 0.1376 0.4573 0.0000 0.1350 H91 0.2782 0.0000 0.3217 0.2755 0.0000 0.3218 H92 0.3468 0.5000 0.4241 0.3446 0.5000 0.4240 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Mg1 -0.0021 0.0000 0.0001 -0.0199 0.0000 0.0044 Mg2 0.0029 0.0000 -0.0006 0.0280 0.0000 -0.0224 Mg3 0.0011 -0.0012 -0.0005 0.0110 -0.0193 -0.0172 Mg4 0.0011 0.0012 -0.0005 0.0110 0.0193 -0.0172 S1 0.0018 -0.0016 -0.0007 0.0171 -0.0263 -0.0243 S2 0.0018 0.0016 -0.0007 0.0171 0.0263 -0.0243 S3 -0.0004 0.0001 0.0001 -0.0041 0.0009 0.0032 S4 -0.0004 -0.0001 0.0001 -0.0041 -0.0009 0.0032 O1 -0.0002 0.0011 0.0001 -0.0023 0.0180 0.0026 O2 -0.0002 -0.0011 0.0001 -0.0023 -0.0180 0.0026 O3 0.0002 0.0007 0.0004 0.0015 0.0118 0.0150 O4 0.0002 -0.0007 0.0004 0.0015 -0.0118 0.0150 O5 -0.0024 -0.0001 0.0002 -0.0232 -0.0020 0.0070 O6 -0.0024 0.0001 0.0002 -0.0232 0.0020 0.0070 O7 0.0020 -0.0003 -0.0005 0.0195 -0.0045 -0.0159 O8 0.0020 0.0003 -0.0005 0.0195 0.0045 -0.0159 O9 -0.0002 0.0006 -0.0000 -0.0021 0.0100 -0.0005 O10 -0.0002 -0.0006 -0.0000 -0.0021 -0.0100 -0.0005 O11 -0.0001 -0.0016 -0.0002 -0.0008 -0.0255 -0.0075 O12 -0.0001 0.0016 -0.0002 -0.0008 0.0255 -0.0075 O13 0.0008 0.0001 0.0006 0.0078 0.0013 0.0213 O14 0.0008 -0.0001 0.0006 0.0078 -0.0013 0.0213 O15 -0.0012 0.0009 -0.0001 -0.0111 0.0150 -0.0049 O16 -0.0012 -0.0009 -0.0001 -0.0111 -0.0150 -0.0049 O17 0.0001 0.0000 -0.0002 0.0014 0.0000 -0.0069 O18 -0.0017 0.0001 -0.0002 -0.0164 0.0019 -0.0081 O19 -0.0017 -0.0001 -0.0002 -0.0164 -0.0019 -0.0081 O20 0.0016 -0.0008 0.0002 0.0150 -0.0123 0.0086 O21 0.0016 0.0008 0.0002 0.0150 0.0123 0.0086 H1 -0.0002 0.0000 0.0002 -0.0015 0.0000 0.0059 H2 -0.0012 0.0000 -0.0008 -0.0114 0.0000 -0.0261 H5 0.0027 0.0008 -0.0001 0.0258 0.0120 -0.0044 H6 0.0027 -0.0008 -0.0001 0.0258 -0.0120 -0.0044 H7 -0.0010 -0.0013 -0.0002 -0.0092 -0.0203 -0.0064 H8 -0.0010 0.0013 -0.0002 -0.0092 0.0203 -0.0064 H9 0.0037 -0.0003 0.0000 0.0353 -0.0054 0.0010 H10 0.0037 0.0003 0.0000 0.0353 0.0054 0.0010 H11 -0.0021 0.0012 -0.0003 -0.0199 0.0187 -0.0089 H12 -0.0021 -0.0012 -0.0003 -0.0199 -0.0187 -0.0089 K1 0.0022 0.0000 -0.0002 0.0210 0.0000 -0.0065 K2 0.0009 0.0000 -0.0005 0.0084 0.0000 -0.0168 K3 -0.0000 0.0003 -0.0000 -0.0001 0.0053 -0.0007 K4 -0.0000 -0.0003 -0.0000 -0.0001 -0.0053 -0.0007 Mg5 0.0012 -0.0009 0.0001 0.0111 -0.0137 0.0033 Mg6 0.0012 0.0009 0.0001 0.0111 0.0137 0.0033 Mg7 -0.0011 0.0005 -0.0003 -0.0106 0.0085 -0.0093 Mg8 -0.0011 -0.0005 -0.0003 -0.0106 -0.0085 -0.0093 S5 -0.0027 -0.0006 0.0006 -0.0255 -0.0091 0.0206 S6 -0.0027 0.0006 0.0006 -0.0255 0.0091 0.0206 S7 -0.0008 0.0009 0.0001 -0.0080 0.0143 0.0043 S8 -0.0008 -0.0009 0.0001 -0.0080 -0.0143 0.0043 Cl4 0.0001 0.0000 0.0003 0.0008 0.0000 0.0095 Cl5 0.0016 0.0000 0.0001 0.0154 0.0000 0.0018 Cl6 0.0001 0.0001 0.0000 0.0006 0.0022 0.0007 Cl7 0.0001 -0.0001 0.0000 0.0006 -0.0022 0.0007 O22 0.0019 0.0010 0.0005 0.0183 0.0160 0.0186 O23 0.0019 -0.0010 0.0005 0.0183 -0.0160 0.0186 O24 0.0027 -0.0007 -0.0000 0.0257 -0.0116 -0.0014 O25 0.0027 0.0007 -0.0000 0.0257 0.0116 -0.0014 O26 -0.0002 0.0006 -0.0001 -0.0019 0.0103 -0.0019 O27 -0.0002 -0.0006 -0.0001 -0.0019 -0.0103 -0.0019 O28 -0.0001 -0.0007 -0.0003 -0.0012 -0.0117 -0.0104 O29 -0.0001 0.0007 -0.0003 -0.0012 0.0117 -0.0104 O30 -0.0009 0.0001 -0.0001 -0.0084 0.0021 -0.0019 O31 -0.0009 -0.0001 -0.0001 -0.0084 -0.0021 -0.0019 O32 -0.0001 0.0001 -0.0002 -0.0008 0.0024 -0.0066 O33 -0.0001 -0.0001 -0.0002 -0.0008 -0.0024 -0.0066 O34 -0.0021 0.0012 0.0002 -0.0198 0.0196 0.0085 O35 -0.0021 -0.0012 0.0002 -0.0198 -0.0196 0.0085 O36 -0.0005 0.0006 -0.0005 -0.0046 0.0102 -0.0164 O37 -0.0005 -0.0006 -0.0005 -0.0046 -0.0102 -0.0164 O38 -0.0001 0.0000 0.0000 -0.0007 0.0000 0.0001 O39 0.0017 -0.0001 -0.0004 0.0165 -0.0017 -0.0129 O40 0.0017 0.0001 -0.0004 0.0165 0.0017 -0.0129 O41 0.0007 0.0008 -0.0006 0.0065 0.0130 -0.0197 O42 0.0007 -0.0008 -0.0006 0.0065 -0.0130 -0.0197 O43 -0.0000 0.0009 0.0001 -0.0002 0.0152 0.0026 O44 -0.0000 -0.0009 0.0001 -0.0002 -0.0152 0.0026 O45 0.0004 0.0000 0.0002 0.0042 0.0004 0.0067 O46 0.0004 -0.0000 0.0002 0.0042 -0.0004 0.0067 O47 -0.0034 0.0000 0.0004 -0.0329 0.0000 0.0138 H15 0.0011 0.0000 0.0001 0.0105 0.0000 0.0048 H16 0.0002 0.0000 0.0001 0.0022 0.0000 0.0036 H17 -0.0015 0.0002 0.0001 -0.0148 0.0037 0.0027 H18 -0.0015 -0.0002 0.0001 -0.0148 -0.0037 0.0027 H19 -0.0010 0.0010 -0.0001 -0.0097 0.0165 -0.0020 H20 -0.0010 -0.0010 -0.0001 -0.0097 -0.0165 -0.0020 H21 -0.0008 0.0001 0.0002 -0.0081 0.0016 0.0083 H22 -0.0008 -0.0001 0.0002 -0.0081 -0.0016 0.0083 H23 0.0002 0.0002 0.0002 0.0016 0.0033 0.0065 H24 0.0002 -0.0002 0.0002 0.0016 -0.0033 0.0065 H25 -0.0005 -0.0008 -0.0003 -0.0052 -0.0124 -0.0099 H26 -0.0005 0.0008 -0.0003 -0.0052 0.0124 -0.0099 H27 -0.0015 0.0002 0.0001 -0.0147 0.0028 0.0027 H28 -0.0015 -0.0002 0.0001 -0.0147 -0.0028 0.0027 H29 -0.0003 0.0007 0.0001 -0.0032 0.0112 0.0039 H30 -0.0003 -0.0007 0.0001 -0.0032 -0.0112 0.0039 H31 0.0001 -0.0009 -0.0001 0.0010 -0.0146 -0.0033 H32 0.0001 0.0009 -0.0001 0.0010 0.0146 -0.0033 H33 0.0003 0.0000 -0.0005 0.0024 0.0000 -0.0171 H34 0.0039 0.0000 -0.0000 0.0375 0.0000 -0.0010 K5 -0.0005 0.0000 0.0000 -0.0048 0.0000 0.0001 K6 0.0013 0.0000 0.0000 0.0129 0.0000 0.0005 K7 0.0006 0.0000 -0.0003 0.0060 0.0000 -0.0096 K8 0.0006 0.0000 -0.0003 0.0060 0.0000 -0.0117 K9 -0.0019 0.0000 0.0003 -0.0182 0.0000 0.0093 K10 -0.0001 0.0000 0.0001 -0.0005 0.0000 0.0025 K11 0.0000 -0.0005 0.0001 0.0004 -0.0078 0.0050 K12 0.0000 0.0005 0.0001 0.0004 0.0078 0.0050 K13 0.0001 0.0001 0.0000 0.0013 0.0011 0.0005 K14 0.0001 -0.0001 0.0000 0.0013 -0.0011 0.0005 K15 -0.0007 -0.0002 0.0001 -0.0066 -0.0025 0.0017 K16 -0.0007 0.0002 0.0001 -0.0066 0.0025 0.0017 Mg9 0.0009 0.0000 -0.0004 0.0089 0.0000 -0.0149 Mg10 -0.0003 0.0000 -0.0003 -0.0033 0.0000 -0.0106 Mg11 0.0006 -0.0003 -0.0004 0.0054 -0.0054 -0.0147 Mg12 0.0006 0.0003 -0.0004 0.0054 0.0054 -0.0147 Mg13 -0.0007 0.0004 0.0005 -0.0069 0.0071 0.0162 Mg14 -0.0007 -0.0004 0.0005 -0.0069 -0.0071 0.0162 Mg15 -0.0012 0.0001 0.0000 -0.0110 0.0022 0.0006 Mg16 -0.0012 -0.0001 0.0000 -0.0110 -0.0022 0.0006 S9 0.0006 0.0001 0.0002 0.0056 0.0016 0.0057 S10 0.0006 -0.0001 0.0002 0.0056 -0.0016 0.0057 S11 0.0020 -0.0022 -0.0001 0.0195 -0.0347 -0.0041 S12 0.0020 0.0022 -0.0001 0.0195 0.0347 -0.0041 S13 -0.0000 -0.0002 -0.0003 -0.0003 -0.0025 -0.0111 S14 -0.0000 0.0002 -0.0003 -0.0003 0.0025 -0.0111 S15 -0.0011 -0.0015 0.0004 -0.0105 -0.0247 0.0138 S16 -0.0011 0.0015 0.0004 -0.0105 0.0247 0.0138 Cl8 -0.0008 0.0000 0.0001 -0.0078 0.0000 0.0033 Cl9 0.0004 0.0000 0.0004 0.0043 0.0000 0.0146 Cl10 0.0001 0.0000 0.0001 0.0014 0.0000 0.0040 Cl11 0.0009 0.0000 -0.0002 0.0086 0.0000 -0.0069 Cl12 0.0011 0.0000 0.0002 0.0108 0.0000 0.0075 Cl13 -0.0005 0.0000 -0.0002 -0.0053 0.0000 -0.0073 Cl14 -0.0002 -0.0002 -0.0001 -0.0021 -0.0027 -0.0020 Cl15 -0.0002 0.0002 -0.0001 -0.0021 0.0027 -0.0020 Cl16 -0.0001 -0.0000 -0.0002 -0.0010 -0.0001 -0.0081 Cl17 -0.0001 0.0000 -0.0002 -0.0010 0.0001 -0.0081 Cl18 -0.0003 0.0002 -0.0001 -0.0026 0.0035 -0.0028 Cl19 -0.0003 -0.0002 -0.0001 -0.0026 -0.0035 -0.0028 O48 0.0005 0.0004 -0.0003 0.0049 0.0072 -0.0111 O49 0.0005 -0.0004 -0.0003 0.0049 -0.0072 -0.0111 O50 0.0044 -0.0001 0.0007 0.0426 -0.0014 0.0243 maximum gradient = 0.0490 O51 0.0044 0.0001 0.0007 0.0426 0.0014 0.0243 O52 0.0000 -0.0002 0.0002 0.0001 -0.0031 0.0072 O53 0.0000 0.0002 0.0002 0.0001 0.0031 0.0072 O54 -0.0009 -0.0002 0.0000 -0.0082 -0.0033 0.0016 O55 -0.0009 0.0002 0.0000 -0.0082 0.0033 0.0016 O56 -0.0000 -0.0006 -0.0002 -0.0000 -0.0089 -0.0056 O57 -0.0000 0.0006 -0.0002 -0.0000 0.0089 -0.0056 O58 -0.0000 0.0006 -0.0003 -0.0004 0.0090 -0.0096 O59 -0.0000 -0.0006 -0.0003 -0.0004 -0.0090 -0.0096 O60 -0.0001 -0.0005 0.0001 -0.0005 -0.0083 0.0052 O61 -0.0001 0.0005 0.0001 -0.0005 0.0083 0.0052 O62 0.0004 -0.0012 0.0005 0.0035 -0.0199 0.0186 O63 0.0004 0.0012 0.0005 0.0035 0.0199 0.0186 O64 -0.0023 -0.0009 0.0007 -0.0225 -0.0151 0.0252 O65 -0.0023 0.0009 0.0007 -0.0225 0.0151 0.0252 O66 0.0009 -0.0014 -0.0010 0.0083 -0.0221 -0.0329 O67 0.0009 0.0014 -0.0010 0.0083 0.0221 -0.0329 O68 -0.0020 0.0007 -0.0006 -0.0192 0.0112 -0.0197 O69 -0.0020 -0.0007 -0.0006 -0.0192 -0.0112 -0.0197 O70 -0.0013 0.0005 -0.0003 -0.0128 0.0080 -0.0107 O71 -0.0013 -0.0005 -0.0003 -0.0128 -0.0080 -0.0107 O72 -0.0016 0.0004 -0.0004 -0.0155 0.0068 -0.0138 O73 -0.0016 -0.0004 -0.0004 -0.0155 -0.0068 -0.0138 O76 -0.0018 0.0013 -0.0002 -0.0174 0.0209 -0.0067 O77 -0.0018 -0.0013 -0.0002 -0.0174 -0.0209 -0.0067 O78 -0.0010 0.0013 -0.0003 -0.0096 0.0203 -0.0119 O79 -0.0010 -0.0013 -0.0003 -0.0096 -0.0203 -0.0119 O82 -0.0015 0.0008 -0.0001 -0.0149 0.0125 -0.0044 O83 -0.0015 -0.0008 -0.0001 -0.0149 -0.0125 -0.0044 O84 -0.0009 0.0000 0.0005 -0.0087 0.0000 0.0172 O85 0.0001 0.0000 -0.0001 0.0007 0.0000 -0.0028 O86 -0.0008 0.0000 0.0006 -0.0076 0.0000 0.0195 O87 0.0011 0.0000 0.0005 0.0109 0.0000 0.0156 O88 -0.0009 0.0000 0.0001 -0.0088 0.0000 0.0021 O89 0.0010 0.0000 0.0003 0.0100 0.0000 0.0089 O90 0.0009 0.0010 -0.0001 0.0087 0.0161 -0.0022 O91 0.0009 -0.0010 -0.0001 0.0087 -0.0161 -0.0022 O92 0.0008 -0.0009 0.0003 0.0079 -0.0149 0.0111 O93 0.0008 0.0009 0.0003 0.0079 0.0149 0.0111 O94 0.0002 -0.0006 0.0001 0.0017 -0.0101 0.0038 O95 0.0002 0.0006 0.0001 0.0017 0.0101 0.0038 O96 0.0016 -0.0009 -0.0004 0.0157 -0.0142 -0.0148 O97 0.0016 0.0009 -0.0004 0.0157 0.0142 -0.0148 O98 0.0012 0.0002 -0.0003 0.0115 0.0038 -0.0099 O99 0.0012 -0.0002 -0.0003 0.0115 -0.0038 -0.0099 O100 0.0013 0.0004 0.0004 0.0128 0.0063 0.0145 O101 0.0013 -0.0004 0.0004 0.0128 -0.0063 0.0145 O102 -0.0014 -0.0005 0.0000 -0.0137 -0.0086 0.0006 O103 -0.0014 0.0005 0.0000 -0.0137 0.0086 0.0006 O104 -0.0006 0.0004 0.0001 -0.0059 0.0060 0.0038 O105 -0.0006 -0.0004 0.0001 -0.0059 -0.0060 0.0038 O106 -0.0010 -0.0003 -0.0007 -0.0097 -0.0046 -0.0227 O107 -0.0010 0.0003 -0.0007 -0.0097 0.0046 -0.0227 O108 0.0007 0.0001 0.0000 0.0064 0.0015 0.0010 O109 0.0007 -0.0001 0.0000 0.0064 -0.0015 0.0010 O110 -0.0003 0.0000 -0.0002 -0.0027 0.0000 -0.0057 O111 -0.0001 0.0000 -0.0002 -0.0006 0.0000 -0.0075 O112 -0.0007 0.0000 -0.0002 -0.0067 0.0000 -0.0056 H35 -0.0005 0.0000 -0.0000 -0.0044 0.0000 -0.0014 H36 0.0003 0.0000 0.0002 0.0033 0.0000 0.0086 H37 0.0004 0.0000 0.0004 0.0037 0.0000 0.0127 H38 -0.0013 0.0000 -0.0000 -0.0120 0.0000 -0.0015 H39 0.0002 0.0000 0.0001 0.0015 0.0000 0.0020 H40 0.0009 0.0000 0.0004 0.0088 0.0000 0.0132 H41 -0.0000 0.0000 -0.0003 -0.0004 0.0000 -0.0095 H42 -0.0000 0.0000 -0.0001 -0.0003 0.0000 -0.0019 H43 0.0003 0.0000 -0.0002 0.0029 0.0000 -0.0057 H44 0.0008 0.0000 -0.0003 0.0078 0.0000 -0.0098 H45 0.0003 0.0000 0.0002 0.0033 0.0000 0.0072 H46 -0.0009 0.0000 0.0002 -0.0083 0.0000 0.0057 H47 -0.0004 0.0000 -0.0001 -0.0037 0.0000 -0.0040 H48 -0.0004 -0.0000 -0.0001 -0.0037 -0.0000 -0.0040 H49 0.0000 0.0005 0.0001 0.0005 0.0085 0.0048 H50 0.0000 -0.0005 0.0001 0.0005 -0.0085 0.0048 H51 -0.0009 -0.0002 -0.0001 -0.0085 -0.0037 -0.0047 H52 -0.0009 0.0002 -0.0001 -0.0085 0.0037 -0.0047 H53 -0.0007 0.0000 0.0001 -0.0063 0.0007 0.0026 H54 -0.0007 -0.0000 0.0001 -0.0063 -0.0007 0.0026 H55 -0.0004 0.0003 -0.0001 -0.0036 0.0041 -0.0022 H56 -0.0004 -0.0003 -0.0001 -0.0036 -0.0041 -0.0022 H57 -0.0001 0.0002 -0.0000 -0.0011 0.0030 -0.0008 H58 -0.0001 -0.0002 -0.0000 -0.0011 -0.0030 -0.0008 H59 -0.0000 0.0008 -0.0002 -0.0004 0.0126 -0.0055 H60 -0.0000 -0.0008 -0.0002 -0.0004 -0.0126 -0.0055 H61 0.0001 -0.0003 -0.0001 0.0009 -0.0049 -0.0029 H62 0.0001 0.0003 -0.0001 0.0009 0.0049 -0.0029 H63 0.0008 -0.0012 -0.0001 0.0079 -0.0192 -0.0021 H64 0.0008 0.0012 -0.0001 0.0079 0.0192 -0.0021 H65 -0.0006 -0.0012 0.0001 -0.0055 -0.0186 0.0030 H66 -0.0006 0.0012 0.0001 -0.0055 0.0186 0.0030 H67 0.0013 -0.0004 0.0010 0.0126 -0.0064 0.0360 H68 0.0013 0.0004 0.0010 0.0126 0.0064 0.0360 H69 0.0005 0.0006 -0.0000 0.0050 0.0103 -0.0008 H70 0.0005 -0.0006 -0.0000 0.0050 -0.0103 -0.0008 H71 0.0017 0.0003 0.0006 0.0160 0.0041 0.0207 H72 0.0017 -0.0003 0.0006 0.0160 -0.0041 0.0207 H73 0.0001 0.0004 0.0001 0.0013 0.0071 0.0050 H74 0.0001 -0.0004 0.0001 0.0013 -0.0071 0.0050 H75 -0.0003 -0.0002 -0.0000 -0.0025 -0.0038 -0.0015 H76 -0.0003 0.0002 -0.0000 -0.0025 0.0038 -0.0015 H77 -0.0003 -0.0000 -0.0002 -0.0027 -0.0006 -0.0053 H78 -0.0003 0.0000 -0.0002 -0.0027 0.0006 -0.0053 H79 -0.0006 0.0001 -0.0001 -0.0062 0.0023 -0.0043 H80 -0.0006 -0.0001 -0.0001 -0.0062 -0.0023 -0.0043 H81 -0.0004 0.0004 0.0003 -0.0040 0.0070 0.0093 H82 -0.0004 -0.0004 0.0003 -0.0040 -0.0070 0.0093 H83 0.0004 -0.0006 0.0008 0.0039 -0.0093 0.0263 H84 0.0004 0.0006 0.0008 0.0039 0.0093 0.0263 H85 0.0004 0.0000 0.0004 0.0035 0.0008 0.0135 H86 0.0004 -0.0000 0.0004 0.0035 -0.0008 0.0135 H87 -0.0013 0.0000 0.0010 -0.0128 0.0000 0.0335 H88 0.0002 0.0000 0.0001 0.0015 0.0000 0.0051 H89 0.0004 0.0000 -0.0002 0.0041 0.0000 -0.0086 H90 0.0007 0.0000 0.0001 0.0065 0.0000 0.0048 H91 0.0005 0.0000 0.0004 0.0046 0.0000 0.0142 H92 -0.0006 0.0000 -0.0001 -0.0058 0.0000 -0.0025 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Mg1 0.249 0.374 0.247 0.870 Mg2 0.247 0.377 0.252 0.876 Mg3 0.252 0.377 0.248 0.877 Mg4 0.252 0.377 0.248 0.877 S1 1.050 1.900 0.816 3.766 S2 1.050 1.900 0.816 3.766 S3 1.051 1.900 0.812 3.763 S4 1.051 1.900 0.812 3.763 O1 1.258 2.918 0.013 4.190 O2 1.258 2.918 0.013 4.190 O3 1.258 2.916 0.013 4.187 O4 1.258 2.916 0.013 4.187 O5 1.259 2.927 0.014 4.200 O6 1.259 2.927 0.014 4.200 O7 1.256 2.917 0.013 4.185 O8 1.256 2.917 0.013 4.185 O9 1.255 2.917 0.012 4.184 O10 1.255 2.917 0.012 4.184 O11 1.260 2.926 0.015 4.201 O12 1.260 2.926 0.015 4.201 O13 1.283 2.869 0.020 4.173 O14 1.283 2.869 0.020 4.173 O15 1.283 2.873 0.021 4.177 O16 1.283 2.873 0.021 4.177 O17 1.231 2.997 0.013 4.241 O18 1.239 2.970 0.013 4.221 O19 1.239 2.970 0.013 4.221 O20 1.239 2.966 0.012 4.217 O21 1.239 2.966 0.012 4.217 H1 0.155 0.006 0.000 0.161 H2 0.156 0.006 0.000 0.162 H5 0.149 0.006 0.000 0.156 H6 0.149 0.006 0.000 0.156 H7 0.148 0.006 0.000 0.154 H8 0.148 0.006 0.000 0.154 H9 0.151 0.006 0.000 0.157 H10 0.151 0.006 0.000 0.157 H11 0.140 0.006 0.000 0.146 H12 0.140 0.006 0.000 0.146 K1 2.026 5.965 0.147 8.138 K2 2.049 6.039 0.254 8.342 K3 2.058 6.064 0.292 8.414 K4 2.058 6.064 0.292 8.414 Mg5 0.284 0.424 0.276 0.983 Mg6 0.284 0.424 0.276 0.983 Mg7 0.257 0.386 0.254 0.898 Mg8 0.257 0.386 0.254 0.898 S5 1.050 1.906 0.826 3.782 S6 1.050 1.906 0.826 3.782 S7 1.050 1.898 0.816 3.764 S8 1.050 1.898 0.816 3.764 Cl4 1.320 2.844 0.003 4.167 Cl5 1.319 2.848 0.003 4.170 Cl6 1.318 2.850 0.002 4.171 Cl7 1.318 2.850 0.002 4.171 O22 1.261 2.927 0.015 4.202 O23 1.261 2.927 0.015 4.202 O24 1.266 2.920 0.016 4.203 O25 1.266 2.920 0.016 4.203 O26 1.267 2.921 0.017 4.206 O27 1.267 2.921 0.017 4.206 O28 1.263 2.919 0.015 4.197 O29 1.263 2.919 0.015 4.197 O30 1.260 2.925 0.015 4.200 O31 1.260 2.925 0.015 4.200 O32 1.263 2.903 0.015 4.181 O33 1.263 2.903 0.015 4.181 O34 1.255 2.933 0.012 4.200 O35 1.255 2.933 0.012 4.200 O36 1.266 2.899 0.016 4.180 O37 1.266 2.899 0.016 4.180 O38 1.235 2.983 0.013 4.231 O39 1.235 2.982 0.010 4.228 O40 1.235 2.982 0.010 4.228 O41 1.244 2.964 0.014 4.221 O42 1.244 2.964 0.014 4.221 O43 1.236 2.979 0.013 4.227 O44 1.236 2.979 0.013 4.227 O45 1.232 2.986 0.011 4.229 O46 1.232 2.986 0.011 4.229 O47 1.251 2.928 0.014 4.193 H15 0.155 0.006 0.000 0.162 H16 0.154 0.006 0.000 0.160 H17 0.140 0.006 0.000 0.147 H18 0.140 0.006 0.000 0.147 H19 0.143 0.006 0.000 0.149 H20 0.143 0.006 0.000 0.149 H21 0.154 0.006 0.000 0.161 H22 0.154 0.006 0.000 0.161 H23 0.150 0.006 0.000 0.157 H24 0.150 0.006 0.000 0.157 H25 0.152 0.006 0.000 0.159 H26 0.152 0.006 0.000 0.159 H27 0.153 0.006 0.000 0.160 H28 0.153 0.006 0.000 0.160 H29 0.148 0.006 0.000 0.155 H30 0.148 0.006 0.000 0.155 H31 0.138 0.006 0.000 0.144 H32 0.138 0.006 0.000 0.144 H33 0.153 0.006 0.000 0.159 H34 0.155 0.006 0.000 0.161 K5 2.031 6.007 0.203 8.241 K6 2.035 6.014 0.210 8.259 K7 2.042 6.034 0.255 8.331 K8 2.060 6.069 0.300 8.429 K9 2.040 5.991 0.178 8.209 K10 2.051 6.047 0.256 8.354 K11 2.049 6.054 0.280 8.383 K12 2.049 6.054 0.280 8.383 K13 2.038 6.003 0.203 8.244 K14 2.038 6.003 0.203 8.244 K15 2.040 6.036 0.250 8.326 K16 2.040 6.036 0.250 8.326 Mg9 0.257 0.396 0.266 0.920 Mg10 0.248 0.380 0.255 0.883 Mg11 0.263 0.399 0.261 0.923 Mg12 0.263 0.399 0.261 0.923 Mg13 0.257 0.383 0.250 0.890 Mg14 0.257 0.383 0.250 0.890 Mg15 0.254 0.382 0.252 0.889 Mg16 0.254 0.382 0.252 0.889 S9 1.050 1.902 0.819 3.771 S10 1.050 1.902 0.819 3.771 S11 1.048 1.901 0.823 3.772 S12 1.048 1.901 0.823 3.772 S13 1.049 1.899 0.817 3.766 S14 1.049 1.899 0.817 3.766 S15 1.050 1.904 0.822 3.776 S16 1.050 1.904 0.822 3.776 Cl8 1.318 2.855 0.003 4.176 Cl9 1.320 2.836 0.002 4.158 Cl10 1.318 2.854 0.003 4.175 Cl11 1.318 2.852 0.003 4.172 Cl12 1.319 2.839 0.002 4.160 Cl13 1.318 2.839 0.002 4.160 Cl14 1.318 2.858 0.003 4.179 Cl15 1.318 2.858 0.003 4.179 Cl16 1.320 2.842 0.003 4.164 Cl17 1.320 2.842 0.003 4.164 Cl18 1.317 2.855 0.003 4.175 Cl19 1.317 2.855 0.003 4.175 O48 1.262 2.927 0.015 4.204 O49 1.262 2.927 0.015 4.204 O50 1.259 2.935 0.015 4.210 O51 1.259 2.935 0.015 4.210 O52 1.266 2.920 0.017 4.203 O53 1.266 2.920 0.017 4.203 O54 1.260 2.930 0.015 4.204 O55 1.260 2.930 0.015 4.204 O56 1.267 2.918 0.017 4.202 O57 1.267 2.918 0.017 4.202 O58 1.259 2.931 0.015 4.205 O59 1.259 2.931 0.015 4.205 O60 1.262 2.915 0.015 4.192 O61 1.262 2.915 0.015 4.192 O62 1.256 2.926 0.013 4.195 O63 1.256 2.926 0.013 4.195 O64 1.261 2.925 0.015 4.201 O65 1.261 2.925 0.015 4.201 O66 1.255 2.924 0.012 4.192 O67 1.255 2.924 0.012 4.192 O68 1.260 2.912 0.014 4.187 O69 1.260 2.912 0.014 4.187 O70 1.259 2.930 0.015 4.204 O71 1.259 2.930 0.015 4.204 O72 1.255 2.922 0.012 4.189 O73 1.255 2.922 0.012 4.189 O76 1.267 2.913 0.017 4.197 O77 1.267 2.913 0.017 4.197 O78 1.264 2.901 0.015 4.180 O79 1.264 2.901 0.015 4.180 O82 1.276 2.895 0.019 4.190 O83 1.276 2.895 0.019 4.190 O84 1.234 2.985 0.013 4.232 O85 1.230 2.992 0.012 4.234 O86 1.232 2.996 0.012 4.240 O87 1.230 2.997 0.011 4.238 O88 1.230 3.000 0.012 4.242 O89 1.231 2.996 0.013 4.239 O90 1.236 2.982 0.012 4.229 O91 1.236 2.982 0.012 4.229 O92 1.239 2.967 0.011 4.217 O93 1.239 2.967 0.011 4.217 O94 1.239 2.971 0.012 4.221 O95 1.239 2.971 0.012 4.221 O96 1.244 2.962 0.014 4.220 O97 1.244 2.962 0.014 4.220 O98 1.242 2.966 0.013 4.220 O99 1.242 2.966 0.013 4.220 O100 1.238 2.974 0.013 4.225 O101 1.238 2.974 0.013 4.225 O102 1.237 2.976 0.012 4.225 O103 1.237 2.976 0.012 4.225 O104 1.231 2.991 0.011 4.234 O105 1.231 2.991 0.011 4.234 O106 1.234 2.978 0.011 4.223 O107 1.234 2.978 0.011 4.223 O108 1.234 2.988 0.012 4.234 O109 1.234 2.988 0.012 4.234 O110 1.242 2.954 0.013 4.209 O111 1.235 2.975 0.012 4.222 O112 1.242 2.957 0.013 4.212 H35 0.155 0.006 0.000 0.161 H36 0.144 0.006 0.000 0.150 H37 0.155 0.006 0.000 0.162 H38 0.155 0.006 0.000 0.162 H39 0.148 0.006 0.000 0.155 H40 0.132 0.006 0.000 0.138 H41 0.149 0.006 0.000 0.156 H42 0.154 0.006 0.000 0.161 H43 0.154 0.006 0.000 0.161 H44 0.158 0.006 0.000 0.164 H45 0.155 0.006 0.000 0.162 H46 0.154 0.006 0.000 0.161 H47 0.146 0.006 0.000 0.152 H48 0.146 0.006 0.000 0.152 H49 0.141 0.006 0.000 0.147 H50 0.141 0.006 0.000 0.147 H51 0.140 0.006 0.000 0.146 H52 0.140 0.006 0.000 0.146 H53 0.147 0.006 0.000 0.153 H54 0.147 0.006 0.000 0.153 H55 0.143 0.006 0.000 0.149 H56 0.143 0.006 0.000 0.149 H57 0.151 0.006 0.000 0.158 H58 0.151 0.006 0.000 0.158 H59 0.153 0.006 0.000 0.159 H60 0.153 0.006 0.000 0.159 H61 0.142 0.006 0.000 0.148 H62 0.142 0.006 0.000 0.148 H63 0.149 0.006 0.000 0.156 H64 0.149 0.006 0.000 0.156 H65 0.150 0.006 0.000 0.156 H66 0.150 0.006 0.000 0.156 H67 0.152 0.006 0.000 0.158 H68 0.152 0.006 0.000 0.158 H69 0.148 0.006 0.000 0.155 H70 0.148 0.006 0.000 0.155 H71 0.154 0.006 0.000 0.160 H72 0.154 0.006 0.000 0.160 H73 0.144 0.006 0.000 0.150 H74 0.144 0.006 0.000 0.150 H75 0.149 0.006 0.000 0.156 H76 0.149 0.006 0.000 0.156 H77 0.146 0.006 0.000 0.152 H78 0.146 0.006 0.000 0.152 H79 0.148 0.006 0.000 0.154 H80 0.148 0.006 0.000 0.154 H81 0.138 0.006 0.000 0.144 H82 0.138 0.006 0.000 0.144 H83 0.149 0.006 0.000 0.155 H84 0.149 0.006 0.000 0.155 H85 0.151 0.006 0.000 0.158 H86 0.151 0.006 0.000 0.158 H87 0.144 0.006 0.000 0.151 H88 0.143 0.006 0.000 0.149 H89 0.151 0.006 0.000 0.158 H90 0.153 0.006 0.000 0.160 H91 0.150 0.006 0.000 0.156 H92 0.152 0.006 0.000 0.158 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.057 eV. The valence band (#560) maximum is located near (0.00 0.00 0.00), at -0.041 eV with respect to the Fermi level. The conduction band (#561) minimum is located near (0.00 0.00 0.00), at 0.016 eV with respect to the Fermi level. The center of the gap is located at -0.012299 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Wed 24 May 2023 at 19:39:28 CST after 174240 s (48:24:00) Entire job completed on Wed 24 May 2023 at 19:39:28 CST after 174241 s (48:24:01) and running 1 tasks.