[Tue May 16 08:48:33 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 'accurate' precision and a user-defined planewave cutoff energy of 700.000 eV. The electronic iterations convergence is 1.00E-05 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 0.329 x 0.318 x 0.216 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: Number of steps is 800 ========================================== Using version 4.0 GGA-PBE / PAW potentials: K sv PAW_PBE K_sv 06Sep2000 Mg PAW_PBE Mg 13Apr2007 S PAW_PBE S 06Sep2000 Cl PAW_PBE Cl 06Sep2000 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 There are 2 symmetry-unique k-points The plane wave cutoff is 700.00 eV VASP energy: -1372.217949 eV for K16Mg16S16Cl16O108H88 cell Non-dispersive: -1350.313959 eV Van der Waals: -21.903990 eV Initial VASP energy: -1372.181000 eV for K16Mg16S16Cl16O108H88 cell Relaxation energy: -0.036949 eV gained after 67 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)4 ----------------- ----------------- VASP Energy -343.054487 -1372.217949 eV = -33099.718 -132398.873 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.601830 b 19.879100 c 29.055600 alpha 90.000000 beta 90.000000 gamma 83.909600 Volume 5514.705969 Ang^3 Density: 1.178 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: -123.000 MPa = -1.230 kbar XX YY ZZ YZ XZ XY Stress: 58.570 115.719 193.676 -0.000 -0.000 109.536 MPa = 0.586 1.157 1.937 -0.000 -0.000 1.095 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 ----- -------- -------- -------- -------- -------- -------- K1 0.4498 0.2802 0.2300 0.4498 0.2791 0.2305 K2 0.5502 0.7198 0.2300 0.5502 0.7209 0.2305 K3 0.4137 0.8066 0.5020 0.4148 0.8065 0.5020 K4 0.5863 0.1934 0.5020 0.5852 0.1935 0.5020 K5 0.9444 0.8086 0.2226 0.9442 0.8088 0.2221 K6 0.0556 0.1914 0.2226 0.0558 0.1912 0.2221 K7 0.9427 0.3072 0.4954 0.9415 0.3076 0.4952 K8 0.0573 0.6928 0.4954 0.0585 0.6924 0.4952 K9 0.8443 0.8048 0.3998 0.8438 0.8056 0.4003 K10 0.1557 0.1952 0.3998 0.1562 0.1944 0.4003 K11 0.1636 0.2073 0.6160 0.1621 0.2073 0.6166 K12 0.8364 0.7927 0.6160 0.8379 0.7927 0.6166 K13 0.8544 0.3148 0.6691 0.8537 0.3149 0.6690 K14 0.1456 0.6852 0.6691 0.1463 0.6851 0.6690 K15 0.1648 0.7000 0.3326 0.1648 0.7009 0.3332 K16 0.8352 0.3000 0.3326 0.8352 0.2991 0.3332 Mg1 0.5000 0.0000 0.5018 0.5000 0.0000 0.5017 Mg2 0.5000 0.5000 0.2366 0.5000 0.5000 0.2369 Mg3 0.0000 0.0000 0.2429 0.0000 0.0000 0.2426 Mg4 0.0000 0.5000 0.4969 0.0000 0.5000 0.4970 Mg5 0.4887 0.2510 0.3625 0.4888 0.2504 0.3627 Mg6 0.5113 0.7490 0.3625 0.5112 0.7496 0.3627 Mg7 0.4822 0.7537 0.6397 0.4838 0.7538 0.6396 Mg8 0.5178 0.2463 0.6397 0.5162 0.2462 0.6396 Mg9 0.2420 0.9997 0.3644 0.2419 0.9995 0.3643 Mg10 0.7580 0.0003 0.3644 0.7581 0.0005 0.3643 Mg11 0.7524 0.9968 0.6387 0.7520 0.9971 0.6386 Mg12 0.2476 0.0032 0.6387 0.2480 0.0029 0.6386 Mg13 0.2436 0.4944 0.6365 0.2441 0.4945 0.6365 Mg14 0.7564 0.5056 0.6365 0.7559 0.5055 0.6365 Mg15 0.7457 0.4992 0.3610 0.7451 0.4985 0.3615 Mg16 0.2543 0.5008 0.3610 0.2549 0.5015 0.3615 S1 0.5200 0.9036 0.4066 0.5198 0.9038 0.4068 S2 0.4800 0.0964 0.4066 0.4802 0.0962 0.4068 S3 0.4820 0.0953 0.5939 0.4806 0.0955 0.5936 S4 0.5180 0.9047 0.5939 0.5194 0.9045 0.5936 S5 0.5269 0.4040 0.6778 0.5258 0.4038 0.6778 S6 0.4731 0.5960 0.6778 0.4742 0.5962 0.6778 S7 0.4843 0.6010 0.3136 0.4842 0.6009 0.3142 S8 0.5157 0.3990 0.3136 0.5158 0.3991 0.3142 S9 0.9867 0.1019 0.3186 0.9876 0.1020 0.3182 S10 0.0133 0.8981 0.3186 0.0124 0.8980 0.3182 S11 0.0258 0.8992 0.6758 0.0257 0.8997 0.6764 S12 0.9742 0.1008 0.6758 0.9743 0.1003 0.6764 S13 0.9848 0.5958 0.5879 0.9853 0.5957 0.5878 S14 0.0152 0.4042 0.5879 0.0147 0.4043 0.5878 S15 0.0174 0.4037 0.4000 0.0181 0.4037 0.4000 S16 0.9826 0.5963 0.4000 0.9819 0.5963 0.4000 Cl1 0.2619 0.8043 0.2194 0.2620 0.8047 0.2191 Cl2 0.7381 0.1957 0.2194 0.7380 0.1953 0.2191 Cl3 0.2793 0.2922 0.4998 0.2778 0.2907 0.4993 Cl4 0.7207 0.7078 0.4998 0.7222 0.7093 0.4993 Cl5 0.6427 0.8636 0.2288 0.6428 0.8650 0.2285 Cl6 0.3573 0.1364 0.2288 0.3572 0.1350 0.2285 Cl7 0.6226 0.3564 0.4957 0.6201 0.3561 0.4961 Cl8 0.3774 0.6436 0.4957 0.3799 0.6439 0.4961 Cl9 0.1480 0.8179 0.4295 0.1469 0.8183 0.4294 Cl10 0.8520 0.1821 0.4295 0.8531 0.1817 0.4294 Cl11 0.8927 0.1766 0.5494 0.8918 0.1775 0.5495 Cl12 0.1073 0.8234 0.5494 0.1082 0.8225 0.5495 Cl13 0.1353 0.3109 0.7123 0.1367 0.3100 0.7112 Cl14 0.8647 0.6891 0.7123 0.8633 0.6900 0.7112 Cl15 0.8677 0.6741 0.2571 0.8667 0.6744 0.2578 Cl16 0.1323 0.3259 0.2571 0.1333 0.3256 0.2578 O1 0.9166 0.9230 0.3556 0.9158 0.9230 0.3552 O2 0.0834 0.0770 0.3556 0.0842 0.0770 0.3552 O3 0.0603 0.0690 0.6356 0.0601 0.0692 0.6358 O4 0.9397 0.9310 0.6356 0.9399 0.9308 0.6358 O5 0.9237 0.4330 0.6257 0.9233 0.4327 0.6257 O6 0.0763 0.5670 0.6257 0.0767 0.5673 0.6257 O7 0.0727 0.5661 0.3608 0.0722 0.5663 0.3608 O8 0.9273 0.4339 0.3608 0.9278 0.4337 0.3608 O9 0.4240 0.9293 0.3680 0.4238 0.9289 0.3680 O10 0.5760 0.0707 0.3680 0.5762 0.0711 0.3680 O11 0.5726 0.0655 0.6312 0.5723 0.0663 0.6309 O12 0.4274 0.9345 0.6312 0.4277 0.9337 0.6309 O13 0.4364 0.4254 0.6355 0.4350 0.4253 0.6355 O14 0.5636 0.5746 0.6355 0.5650 0.5747 0.6355 O15 0.5862 0.5746 0.3482 0.5852 0.5739 0.3488 O16 0.4138 0.4254 0.3482 0.4148 0.4261 0.3488 O17 0.6599 0.9259 0.3986 0.6594 0.9265 0.3990 O18 0.3401 0.0741 0.3986 0.3406 0.0735 0.3990 O19 0.3369 0.0771 0.5991 0.3362 0.0764 0.5989 O20 0.6631 0.9229 0.5991 0.6638 0.9236 0.5989 O21 0.6638 0.4314 0.6712 0.6629 0.4310 0.6710 O22 0.3362 0.5686 0.6712 0.3371 0.5690 0.6710 O23 0.3495 0.5718 0.3193 0.3485 0.5724 0.3197 O24 0.6505 0.4282 0.3193 0.6515 0.4276 0.3197 O25 0.4639 0.9277 0.4515 0.4630 0.9279 0.4516 O26 0.5361 0.0723 0.4515 0.5370 0.0721 0.4516 O27 0.5397 0.0723 0.5479 0.5385 0.0727 0.5477 O28 0.4603 0.9277 0.5479 0.4615 0.9273 0.5477 O29 0.4572 0.4272 0.7201 0.4567 0.4272 0.7201 O30 0.5428 0.5728 0.7201 0.5433 0.5728 0.7201 O31 0.5413 0.5832 0.2657 0.5411 0.5831 0.2663 O32 0.4587 0.4168 0.2657 0.4589 0.4169 0.2663 O33 0.9459 0.9212 0.2725 0.9455 0.9212 0.2721 O34 0.0541 0.0788 0.2725 0.0545 0.0788 0.2721 O35 0.0440 0.0807 0.7193 0.0457 0.0804 0.7196 O36 0.9560 0.9193 0.7193 0.9543 0.9196 0.7196 O37 0.9528 0.4293 0.5423 0.9516 0.4297 0.5423 O38 0.0472 0.5707 0.5423 0.0484 0.5703 0.5423 O39 0.0354 0.5684 0.4445 0.0350 0.5683 0.4444 O40 0.9646 0.4316 0.4445 0.9650 0.4317 0.4444 O41 0.1474 0.9292 0.3220 0.1467 0.9290 0.3217 O42 0.8526 0.0708 0.3220 0.8533 0.0710 0.3217 O43 0.8318 0.0748 0.6731 0.8325 0.0737 0.6740 O44 0.1682 0.9252 0.6731 0.1675 0.9263 0.6740 O45 0.1576 0.4266 0.5924 0.1568 0.4270 0.5923 O46 0.8424 0.5734 0.5924 0.8432 0.5730 0.5923 O47 0.8369 0.5784 0.3917 0.8362 0.5780 0.3918 O48 0.1631 0.4216 0.3917 0.1638 0.4220 0.3918 O49 0.5324 0.8281 0.4065 0.5330 0.8283 0.4068 O50 0.4676 0.1719 0.4065 0.4670 0.1717 0.4068 O51 0.4785 0.1706 0.5940 0.4748 0.1709 0.5937 O52 0.5215 0.8294 0.5940 0.5252 0.8291 0.5937 O53 0.5556 0.3283 0.6772 0.5541 0.3281 0.6772 O54 0.4444 0.6717 0.6772 0.4459 0.6719 0.6772 O55 0.4627 0.6759 0.3145 0.4640 0.6758 0.3150 O56 0.5373 0.3241 0.3145 0.5360 0.3242 0.3150 O57 0.0318 0.8239 0.3173 0.0307 0.8239 0.3168 O58 0.9682 0.1761 0.3173 0.9693 0.1761 0.3168 O59 0.9536 0.1748 0.6696 0.9524 0.1744 0.6702 O60 0.0464 0.8252 0.6696 0.0476 0.8256 0.6702 O61 0.0198 0.3298 0.5875 0.0199 0.3299 0.5873 O62 0.9802 0.6702 0.5875 0.9801 0.6701 0.5873 O63 0.9835 0.6702 0.3994 0.9820 0.6702 0.3995 O64 0.0165 0.3298 0.3994 0.0180 0.3298 0.3995 O65 0.1827 0.9641 0.2126 0.1813 0.9648 0.2112 O66 0.8173 0.0359 0.2126 0.8187 0.0352 0.2112 O67 0.2208 0.4612 0.4973 0.2215 0.4610 0.4969 O68 0.7792 0.5388 0.4973 0.7785 0.5390 0.4969 O69 0.7006 0.4724 0.2186 0.7003 0.4724 0.2188 O70 0.2994 0.5276 0.2186 0.2997 0.5276 0.2188 O71 0.7206 0.9730 0.5008 0.7204 0.9747 0.5014 O72 0.2794 0.0270 0.5008 0.2796 0.0253 0.5014 O73 0.6729 0.7761 0.3177 0.6722 0.7774 0.3177 O74 0.3271 0.2239 0.3177 0.3278 0.2226 0.3177 O75 0.3698 0.2144 0.6862 0.3711 0.2126 0.6867 O76 0.6302 0.7856 0.6862 0.6289 0.7874 0.6867 O77 0.6742 0.2738 0.5936 0.6729 0.2740 0.5938 O78 0.3258 0.7262 0.5936 0.3271 0.7260 0.5938 O79 0.3617 0.7118 0.4025 0.3623 0.7128 0.4032 O80 0.6383 0.2882 0.4025 0.6377 0.2872 0.4032 O81 0.1653 0.9717 0.4246 0.1649 0.9719 0.4245 O82 0.8347 0.0283 0.4246 0.8351 0.0281 0.4245 O83 0.8428 0.0343 0.5779 0.8436 0.0357 0.5784 O84 0.1572 0.9657 0.5779 0.1564 0.9643 0.5784 O85 0.1850 0.4590 0.6976 0.1849 0.4589 0.6977 O86 0.8150 0.5410 0.6976 0.8151 0.5411 0.6977 O87 0.8432 0.5338 0.2975 0.8394 0.5333 0.2975 O88 0.1568 0.4662 0.2975 0.1606 0.4667 0.2975 O89 0.6516 0.9694 0.3052 0.6505 0.9698 0.3058 O90 0.3484 0.0306 0.3052 0.3495 0.0302 0.3058 O91 0.3075 0.0440 0.6994 0.3100 0.0446 0.6988 O92 0.6925 0.9560 0.6994 0.6900 0.9554 0.6988 O93 0.6576 0.4690 0.5757 0.6573 0.4695 0.5754 O94 0.3424 0.5310 0.5757 0.3427 0.5305 0.5754 O95 0.3332 0.5213 0.4231 0.3337 0.5227 0.4235 O96 0.6668 0.4787 0.4231 0.6663 0.4773 0.4235 O97 0.3662 0.8101 0.3248 0.3658 0.8102 0.3245 O98 0.6338 0.1899 0.3248 0.6342 0.1898 0.3245 O99 0.6538 0.1866 0.6822 0.6543 0.1862 0.6811 O100 0.3462 0.8134 0.6822 0.3457 0.8138 0.6811 O101 0.3684 0.3056 0.6037 0.3659 0.3054 0.6037 O102 0.6316 0.6944 0.6037 0.6341 0.6946 0.6037 O103 0.6637 0.6950 0.3985 0.6644 0.6952 0.3981 O104 0.3363 0.3050 0.3985 0.3356 0.3048 0.3981 O105 0.8103 0.3455 0.2326 0.8112 0.3454 0.2329 O106 0.1897 0.6545 0.2326 0.1888 0.6546 0.2329 O107 0.8342 0.8465 0.4918 0.8349 0.8488 0.4926 O108 0.1658 0.1535 0.4918 0.1651 0.1512 0.4926 H1 0.2146 0.9149 0.2148 0.2152 0.9158 0.2140 H2 0.7854 0.0851 0.2148 0.7848 0.0842 0.2140 H3 0.2360 0.4113 0.4987 0.2382 0.4112 0.4970 H4 0.7640 0.5887 0.4987 0.7618 0.5888 0.4970 H5 0.2634 0.9876 0.2212 0.2618 0.9895 0.2178 H6 0.7366 0.0124 0.2212 0.7382 0.0105 0.2178 H7 0.2640 0.4763 0.5259 0.2648 0.4749 0.5258 H8 0.7360 0.5237 0.5259 0.7352 0.5251 0.5258 H9 0.7361 0.4229 0.2205 0.7360 0.4228 0.2207 H10 0.2639 0.5771 0.2205 0.2640 0.5772 0.2207 H11 0.7562 0.9236 0.4981 0.7573 0.9254 0.4991 H12 0.2438 0.0764 0.4981 0.2427 0.0746 0.4991 H13 0.7615 0.4939 0.2403 0.7609 0.4938 0.2406 H14 0.2385 0.5061 0.2403 0.2391 0.5062 0.2406 H15 0.7654 0.9887 0.5290 0.7646 0.9912 0.5294 H16 0.2346 0.0113 0.5290 0.2354 0.0088 0.5294 H17 0.7461 0.7420 0.3055 0.7461 0.7435 0.3057 H18 0.2539 0.2580 0.3055 0.2539 0.2565 0.3057 H19 0.2912 0.2498 0.6975 0.2924 0.2478 0.6980 H20 0.7088 0.7502 0.6975 0.7076 0.7522 0.6980 H21 0.7521 0.2413 0.5814 0.7512 0.2416 0.5816 H22 0.2479 0.7587 0.5814 0.2488 0.7584 0.5816 H23 0.2869 0.7489 0.4126 0.2876 0.7500 0.4131 H24 0.7131 0.2511 0.4126 0.7124 0.2500 0.4131 H25 0.6584 0.8111 0.2930 0.6584 0.8126 0.2932 H26 0.3416 0.1889 0.2930 0.3416 0.1874 0.2932 H27 0.4242 0.2001 0.7134 0.4276 0.1991 0.7136 H28 0.5758 0.7999 0.7134 0.5724 0.8009 0.7136 H29 0.6474 0.3054 0.5684 0.6462 0.3056 0.5685 H30 0.3526 0.6946 0.5684 0.3538 0.6944 0.5685 H31 0.3828 0.6847 0.4311 0.3833 0.6857 0.4317 H32 0.6172 0.3153 0.4311 0.6167 0.3143 0.4317 H33 0.1543 0.9233 0.4295 0.1520 0.9237 0.4293 H34 0.8457 0.0767 0.4295 0.8480 0.0763 0.4293 H35 0.9345 0.0432 0.5916 0.9354 0.0440 0.5924 H36 0.0655 0.9568 0.5916 0.0646 0.9560 0.5924 H37 0.1499 0.4139 0.6999 0.1496 0.4138 0.6997 H38 0.8501 0.5861 0.6999 0.8504 0.5862 0.6997 H39 0.9348 0.5420 0.3107 0.9315 0.5418 0.3100 H40 0.0652 0.4580 0.3107 0.0685 0.4582 0.3100 H41 0.2071 0.9892 0.4529 0.2070 0.9887 0.4530 H42 0.7929 0.0108 0.4529 0.7930 0.0113 0.4530 H43 0.8088 0.0803 0.5674 0.8105 0.0820 0.5682 H44 0.1912 0.9197 0.5674 0.1895 0.9180 0.5682 H45 0.2739 0.4524 0.7152 0.2741 0.4521 0.7152 H46 0.7261 0.5476 0.7152 0.7259 0.5479 0.7152 H47 0.8100 0.5795 0.2861 0.8037 0.5791 0.2869 H48 0.1900 0.4205 0.2861 0.1963 0.4209 0.2869 H49 0.5631 0.9549 0.3165 0.5624 0.9547 0.3170 H50 0.4369 0.0451 0.3165 0.4376 0.0453 0.3170 H51 0.3642 0.0816 0.6974 0.3641 0.0830 0.6955 H52 0.6358 0.9184 0.6974 0.6359 0.9170 0.6955 H53 0.5707 0.4531 0.5880 0.5706 0.4531 0.5875 H54 0.4293 0.5469 0.5880 0.4294 0.5469 0.5875 H55 0.3606 0.5625 0.4375 0.3642 0.5635 0.4377 H56 0.6394 0.4375 0.4375 0.6358 0.4365 0.4377 H57 0.6846 0.9340 0.2827 0.6837 0.9354 0.2827 H58 0.3154 0.0660 0.2827 0.3163 0.0646 0.2827 H59 0.2150 0.0615 0.7138 0.2181 0.0616 0.7136 H60 0.7850 0.9385 0.7138 0.7819 0.9384 0.7136 H61 0.7073 0.4300 0.5600 0.7079 0.4307 0.5598 H62 0.2927 0.5700 0.5600 0.2921 0.5693 0.5598 H63 0.2954 0.4961 0.4491 0.2947 0.4982 0.4497 H64 0.7046 0.5039 0.4491 0.7053 0.5018 0.4497 H65 0.3295 0.8120 0.2932 0.3300 0.8121 0.2927 H66 0.6705 0.1880 0.2932 0.6700 0.1879 0.2927 H67 0.7137 0.2068 0.7040 0.7172 0.2060 0.7021 H68 0.2863 0.7932 0.7040 0.2828 0.7940 0.7021 H69 0.3443 0.3058 0.5708 0.3412 0.3054 0.5709 H70 0.6557 0.6942 0.5708 0.6588 0.6946 0.5709 H71 0.6682 0.6998 0.4326 0.6703 0.7002 0.4322 H72 0.3318 0.3002 0.4326 0.3297 0.2998 0.4322 H73 0.3499 0.8564 0.3373 0.3490 0.8565 0.3370 H74 0.6501 0.1436 0.3373 0.6510 0.1435 0.3370 H75 0.7086 0.1418 0.6751 0.7069 0.1409 0.6742 H76 0.2914 0.8582 0.6751 0.2931 0.8591 0.6742 H77 0.3677 0.3537 0.6134 0.3648 0.3535 0.6133 H78 0.6323 0.6463 0.6134 0.6352 0.6465 0.6133 H79 0.7168 0.6505 0.3919 0.7166 0.6505 0.3916 H80 0.2832 0.3495 0.3919 0.2834 0.3495 0.3916 H81 0.7892 0.2999 0.2228 0.7900 0.2998 0.2232 H82 0.2108 0.7001 0.2228 0.2100 0.7002 0.2232 H83 0.7899 0.8058 0.5009 0.7903 0.8081 0.5016 H84 0.2101 0.1942 0.5009 0.2097 0.1919 0.5016 H85 0.9134 0.3435 0.2355 0.9142 0.3433 0.2361 H86 0.0866 0.6565 0.2355 0.0858 0.6567 0.2361 H87 0.9263 0.8430 0.5079 0.9273 0.8447 0.5084 H88 0.0737 0.1570 0.5079 0.0727 0.1553 0.5084 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 0.0000 -0.0001 0.0000 0.0002 -0.0017 0.0002 K2 -0.0000 0.0001 0.0000 -0.0002 0.0017 0.0002 K3 0.0001 -0.0000 -0.0000 0.0009 -0.0002 -0.0013 K4 -0.0001 0.0000 -0.0000 -0.0009 0.0002 -0.0013 K5 0.0001 -0.0001 -0.0000 0.0012 -0.0025 -0.0003 K6 -0.0001 0.0001 -0.0000 -0.0012 0.0025 -0.0003 K7 -0.0002 -0.0001 -0.0000 -0.0021 -0.0011 -0.0007 K8 0.0002 0.0001 -0.0000 0.0021 0.0011 -0.0007 K9 0.0002 0.0000 0.0000 0.0022 0.0004 0.0008 K10 -0.0002 -0.0000 0.0000 -0.0022 -0.0004 0.0008 K11 0.0000 -0.0001 0.0001 0.0002 -0.0024 0.0035 K12 -0.0000 0.0001 0.0001 -0.0002 0.0024 0.0035 K13 -0.0000 0.0001 0.0000 -0.0002 0.0017 0.0004 K14 0.0000 -0.0001 0.0000 0.0002 -0.0017 0.0004 K15 0.0002 -0.0001 -0.0000 0.0020 -0.0029 -0.0004 K16 -0.0002 0.0001 -0.0000 -0.0020 0.0029 -0.0004 Mg1 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0040 Mg2 0.0000 0.0000 0.0001 0.0000 0.0000 0.0020 Mg3 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0145 Mg4 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0101 Mg5 -0.0001 -0.0000 -0.0001 -0.0013 -0.0008 -0.0027 Mg6 0.0001 0.0000 -0.0001 0.0013 0.0008 -0.0027 Mg7 -0.0002 -0.0001 0.0003 -0.0019 -0.0016 0.0073 Mg8 0.0002 0.0001 0.0003 0.0019 0.0016 0.0073 Mg9 0.0001 0.0001 -0.0000 0.0017 0.0022 -0.0010 Mg10 -0.0001 -0.0001 -0.0000 -0.0017 -0.0022 -0.0010 Mg11 0.0004 -0.0000 0.0000 0.0034 -0.0007 0.0003 Mg12 -0.0004 0.0000 0.0000 -0.0034 0.0007 0.0003 Mg13 -0.0004 -0.0002 0.0005 -0.0042 -0.0036 0.0141 Mg14 0.0004 0.0002 0.0005 0.0042 0.0036 0.0141 Mg15 0.0007 -0.0002 0.0002 0.0061 -0.0040 0.0054 Mg16 -0.0007 0.0002 0.0002 -0.0061 0.0040 0.0054 S1 0.0005 -0.0001 -0.0002 0.0049 -0.0017 -0.0069 S2 -0.0005 0.0001 -0.0002 -0.0049 0.0017 -0.0069 S3 -0.0003 0.0002 -0.0000 -0.0022 0.0032 -0.0007 S4 0.0003 -0.0002 -0.0000 0.0022 -0.0032 -0.0007 S5 -0.0001 0.0002 -0.0002 -0.0009 0.0044 -0.0063 S6 0.0001 -0.0002 -0.0002 0.0009 -0.0044 -0.0063 S7 -0.0004 0.0002 -0.0005 -0.0034 0.0032 -0.0135 S8 0.0004 -0.0002 -0.0005 0.0034 -0.0032 -0.0135 S9 -0.0008 0.0005 0.0005 -0.0071 0.0093 0.0152 S10 0.0008 -0.0005 0.0005 0.0071 -0.0093 0.0152 S11 -0.0003 0.0002 -0.0001 -0.0021 0.0034 -0.0017 S12 0.0003 -0.0002 -0.0001 0.0021 -0.0034 -0.0017 S13 0.0003 -0.0003 0.0002 0.0020 -0.0056 0.0064 S14 -0.0003 0.0003 0.0002 -0.0020 0.0056 0.0064 S15 -0.0004 0.0005 0.0001 -0.0028 0.0094 0.0025 S16 0.0004 -0.0005 0.0001 0.0028 -0.0094 0.0025 Cl1 -0.0000 0.0000 0.0000 -0.0001 0.0009 0.0011 Cl2 0.0000 -0.0000 0.0000 0.0001 -0.0009 0.0011 Cl3 0.0002 -0.0001 0.0000 0.0015 -0.0013 0.0011 Cl4 -0.0002 0.0001 0.0000 -0.0015 0.0013 0.0011 Cl5 0.0002 0.0002 -0.0000 0.0028 0.0044 -0.0014 Cl6 -0.0002 -0.0002 -0.0000 -0.0028 -0.0044 -0.0014 Cl7 -0.0004 0.0001 -0.0000 -0.0034 0.0027 -0.0007 Cl8 0.0004 -0.0001 -0.0000 0.0034 -0.0027 -0.0007 Cl9 0.0001 0.0000 0.0000 0.0007 0.0008 0.0010 Cl10 -0.0001 -0.0000 0.0000 -0.0007 -0.0008 0.0010 Cl11 -0.0001 -0.0000 0.0001 -0.0006 -0.0001 0.0018 Cl12 0.0001 0.0000 0.0001 0.0006 0.0001 0.0018 Cl13 -0.0002 -0.0001 -0.0001 -0.0018 -0.0028 -0.0034 Cl14 0.0002 0.0001 -0.0001 0.0018 0.0028 -0.0034 Cl15 0.0001 0.0002 0.0001 0.0016 0.0035 0.0020 Cl16 -0.0001 -0.0002 0.0001 -0.0016 -0.0035 0.0020 O1 -0.0004 0.0005 0.0001 -0.0025 0.0097 0.0024 O2 0.0004 -0.0005 0.0001 0.0025 -0.0097 0.0024 O3 -0.0014 0.0002 0.0004 -0.0125 0.0045 0.0127 O4 0.0014 -0.0002 0.0004 0.0125 -0.0045 0.0127 O5 -0.0006 0.0001 -0.0002 -0.0059 0.0012 -0.0069 O6 0.0006 -0.0001 -0.0002 0.0059 -0.0012 -0.0069 O7 0.0009 -0.0002 -0.0005 0.0080 -0.0043 -0.0140 O8 -0.0009 0.0002 -0.0005 -0.0080 0.0043 -0.0140 O9 -0.0002 -0.0003 0.0001 -0.0023 -0.0056 0.0028 O10 0.0002 0.0003 0.0001 0.0023 0.0056 0.0028 O11 -0.0001 -0.0001 -0.0001 -0.0010 -0.0013 -0.0034 O12 0.0001 0.0001 -0.0001 0.0010 0.0013 -0.0034 O13 -0.0008 -0.0003 -0.0002 -0.0082 -0.0059 -0.0063 O14 0.0008 0.0003 -0.0002 0.0082 0.0059 -0.0063 O15 -0.0016 0.0004 -0.0002 -0.0144 0.0076 -0.0050 O16 0.0016 -0.0004 -0.0002 0.0144 -0.0076 -0.0050 O17 0.0005 -0.0001 0.0001 0.0047 -0.0018 0.0026 O18 -0.0005 0.0001 0.0001 -0.0047 0.0018 0.0026 O19 -0.0002 -0.0003 0.0000 -0.0024 -0.0054 0.0011 O20 0.0002 0.0003 0.0000 0.0024 0.0054 0.0011 O21 0.0006 0.0000 0.0001 0.0059 0.0002 0.0038 O22 -0.0006 -0.0000 0.0001 -0.0059 -0.0002 0.0038 O23 0.0011 0.0000 0.0003 0.0108 0.0003 0.0100 O24 -0.0011 -0.0000 0.0003 -0.0108 -0.0003 0.0100 O25 -0.0002 -0.0001 -0.0001 -0.0023 -0.0014 -0.0043 O26 0.0002 0.0001 -0.0001 0.0023 0.0014 -0.0043 O27 0.0004 0.0004 0.0003 0.0041 0.0070 0.0099 O28 -0.0004 -0.0004 0.0003 -0.0041 -0.0070 0.0099 O29 0.0003 0.0000 0.0002 0.0029 0.0002 0.0065 O30 -0.0003 -0.0000 0.0002 -0.0029 -0.0002 0.0065 O31 0.0005 -0.0007 -0.0002 0.0030 -0.0131 -0.0064 O32 -0.0005 0.0007 -0.0002 -0.0030 0.0131 -0.0064 O33 0.0006 -0.0003 0.0001 0.0049 -0.0056 0.0037 O34 -0.0006 0.0003 0.0001 -0.0049 0.0056 0.0037 O35 -0.0012 0.0001 -0.0002 -0.0108 0.0026 -0.0060 O36 0.0012 -0.0001 -0.0002 0.0108 -0.0026 -0.0060 O37 0.0004 -0.0006 0.0005 0.0024 -0.0109 0.0134 O38 -0.0004 0.0006 0.0005 -0.0024 0.0109 0.0134 O39 0.0002 -0.0003 0.0005 0.0011 -0.0069 0.0139 O40 -0.0002 0.0003 0.0005 -0.0011 0.0069 0.0139 O41 -0.0009 -0.0002 -0.0002 -0.0088 -0.0039 -0.0057 O42 0.0009 0.0002 -0.0002 0.0088 0.0039 -0.0057 O43 0.0009 0.0001 -0.0000 0.0090 0.0024 -0.0010 O44 -0.0009 -0.0001 -0.0000 -0.0090 -0.0024 -0.0010 O45 0.0010 0.0002 -0.0003 0.0101 0.0033 -0.0098 O46 -0.0010 -0.0002 -0.0003 -0.0101 -0.0033 -0.0098 O47 -0.0001 0.0002 -0.0001 -0.0010 0.0036 -0.0018 O48 0.0001 -0.0002 -0.0001 0.0010 -0.0036 -0.0018 O49 -0.0002 0.0004 -0.0000 -0.0013 0.0081 -0.0006 O50 0.0002 -0.0004 -0.0000 0.0013 -0.0081 -0.0006 O51 0.0006 -0.0001 -0.0001 0.0056 -0.0020 -0.0042 O52 -0.0006 0.0001 -0.0001 -0.0056 0.0020 -0.0042 O53 -0.0003 0.0002 -0.0000 -0.0026 0.0035 -0.0002 O54 0.0003 -0.0002 -0.0000 0.0026 -0.0035 -0.0002 O55 0.0001 0.0005 0.0006 0.0024 0.0100 0.0165 maximum gradient = 0.0194 O56 -0.0001 -0.0005 0.0006 -0.0024 -0.0100 0.0165 O57 0.0006 0.0002 -0.0002 0.0059 0.0035 -0.0071 O58 -0.0006 -0.0002 -0.0002 -0.0059 -0.0035 -0.0071 O59 -0.0001 -0.0005 0.0002 -0.0023 -0.0092 0.0067 O60 0.0001 0.0005 0.0002 0.0023 0.0092 0.0067 O61 -0.0004 0.0001 -0.0003 -0.0037 0.0020 -0.0077 O62 0.0004 -0.0001 -0.0003 0.0037 -0.0020 -0.0077 O63 -0.0006 0.0007 -0.0000 -0.0044 0.0137 -0.0002 O64 0.0006 -0.0007 -0.0000 0.0044 -0.0137 -0.0002 O65 -0.0004 -0.0001 -0.0001 -0.0036 -0.0025 -0.0036 O66 0.0004 0.0001 -0.0001 0.0036 0.0025 -0.0036 O67 -0.0000 0.0000 0.0001 -0.0004 0.0002 0.0039 O68 0.0000 -0.0000 0.0001 0.0004 -0.0002 0.0039 O69 -0.0001 -0.0003 0.0001 -0.0017 -0.0056 0.0041 O70 0.0001 0.0003 0.0001 0.0017 0.0056 0.0041 O71 0.0002 -0.0000 0.0001 0.0017 -0.0008 0.0043 O72 -0.0002 0.0000 0.0001 -0.0017 0.0008 0.0043 O73 0.0002 0.0002 -0.0001 0.0025 0.0041 -0.0018 O74 -0.0002 -0.0002 -0.0001 -0.0025 -0.0041 -0.0018 O75 0.0010 -0.0006 -0.0004 0.0087 -0.0118 -0.0117 O76 -0.0010 0.0006 -0.0004 -0.0087 0.0118 -0.0117 O77 0.0001 -0.0001 -0.0001 0.0008 -0.0013 -0.0015 O78 -0.0001 0.0001 -0.0001 -0.0008 0.0013 -0.0015 O79 0.0007 -0.0002 -0.0002 0.0057 -0.0048 -0.0054 O80 -0.0007 0.0002 -0.0002 -0.0057 0.0048 -0.0054 O81 -0.0004 -0.0000 -0.0002 -0.0037 -0.0009 -0.0072 O82 0.0004 0.0000 -0.0002 0.0037 0.0009 -0.0072 O83 0.0001 0.0000 -0.0001 0.0011 0.0004 -0.0034 O84 -0.0001 -0.0000 -0.0001 -0.0011 -0.0004 -0.0034 O85 -0.0004 0.0002 -0.0004 -0.0030 0.0048 -0.0112 O86 0.0004 -0.0002 -0.0004 0.0030 -0.0048 -0.0112 O87 0.0002 0.0003 -0.0001 0.0023 0.0054 -0.0019 O88 -0.0002 -0.0003 -0.0001 -0.0023 -0.0054 -0.0019 O89 -0.0003 -0.0000 0.0001 -0.0032 -0.0002 0.0031 O90 0.0003 0.0000 0.0001 0.0032 0.0002 0.0031 O91 0.0004 0.0002 -0.0000 0.0042 0.0047 -0.0009 O92 -0.0004 -0.0002 -0.0000 -0.0042 -0.0047 -0.0009 O93 0.0003 -0.0001 -0.0001 0.0023 -0.0023 -0.0034 O94 -0.0003 0.0001 -0.0001 -0.0023 0.0023 -0.0034 O95 -0.0003 0.0004 -0.0003 -0.0026 0.0072 -0.0075 O96 0.0003 -0.0004 -0.0003 0.0026 -0.0072 -0.0075 O97 0.0000 -0.0001 0.0001 -0.0000 -0.0027 0.0015 O98 -0.0000 0.0001 0.0001 0.0000 0.0027 0.0015 O99 -0.0003 -0.0006 -0.0002 -0.0040 -0.0114 -0.0057 O100 0.0003 0.0006 -0.0002 0.0040 0.0114 -0.0057 O101 0.0004 0.0002 0.0003 0.0044 0.0036 0.0101 O102 -0.0004 -0.0002 0.0003 -0.0044 -0.0036 0.0101 O103 -0.0001 0.0001 -0.0000 -0.0008 0.0013 -0.0012 O104 0.0001 -0.0001 -0.0000 0.0008 -0.0013 -0.0012 O105 -0.0000 0.0001 0.0001 -0.0002 0.0018 0.0028 O106 0.0000 -0.0001 0.0001 0.0002 -0.0018 0.0028 O107 0.0005 0.0001 -0.0000 0.0051 0.0024 -0.0012 O108 -0.0005 -0.0001 -0.0000 -0.0051 -0.0024 -0.0012 H1 -0.0005 0.0001 -0.0001 -0.0050 0.0014 -0.0043 H2 0.0005 -0.0001 -0.0001 0.0050 -0.0014 -0.0043 H3 -0.0002 -0.0004 0.0001 -0.0026 -0.0070 0.0032 H4 0.0002 0.0004 0.0001 0.0026 0.0070 0.0032 H5 0.0001 0.0006 -0.0004 0.0024 0.0120 -0.0126 H6 -0.0001 -0.0006 -0.0004 -0.0024 -0.0120 -0.0126 H7 -0.0002 -0.0001 -0.0001 -0.0020 -0.0026 -0.0035 H8 0.0002 0.0001 -0.0001 0.0020 0.0026 -0.0035 H9 -0.0003 0.0001 0.0001 -0.0027 0.0016 0.0019 H10 0.0003 -0.0001 0.0001 0.0027 -0.0016 0.0019 H11 0.0004 -0.0001 0.0000 0.0039 -0.0029 0.0014 H12 -0.0004 0.0001 0.0000 -0.0039 0.0029 0.0014 H13 -0.0002 -0.0001 0.0002 -0.0017 -0.0014 0.0048 H14 0.0002 0.0001 0.0002 0.0017 0.0014 0.0048 H15 -0.0001 0.0002 0.0000 -0.0003 0.0041 0.0004 H16 0.0001 -0.0002 0.0000 0.0003 -0.0041 0.0004 H17 0.0001 0.0000 -0.0000 0.0012 0.0006 -0.0010 H18 -0.0001 -0.0000 -0.0000 -0.0012 -0.0006 -0.0010 H19 -0.0001 0.0001 0.0001 -0.0009 0.0020 0.0039 H20 0.0001 -0.0001 0.0001 0.0009 -0.0020 0.0039 H21 -0.0004 0.0002 0.0000 -0.0031 0.0047 0.0004 H22 0.0004 -0.0002 0.0000 0.0031 -0.0047 0.0004 H23 -0.0005 0.0003 0.0002 -0.0042 0.0062 0.0061 H24 0.0005 -0.0003 0.0002 0.0042 -0.0062 0.0061 H25 -0.0001 0.0002 -0.0001 -0.0010 0.0034 -0.0019 H26 0.0001 -0.0002 -0.0001 0.0010 -0.0034 -0.0019 H27 0.0000 0.0001 0.0002 0.0007 0.0021 0.0062 H28 -0.0000 -0.0001 0.0002 -0.0007 -0.0021 0.0062 H29 -0.0006 0.0001 -0.0000 -0.0056 0.0016 -0.0009 H30 0.0006 -0.0001 -0.0000 0.0056 -0.0016 -0.0009 H31 -0.0000 -0.0002 0.0002 -0.0004 -0.0035 0.0055 H32 0.0000 0.0002 0.0002 0.0004 0.0035 0.0055 H33 0.0001 0.0001 0.0000 0.0011 0.0017 0.0008 H34 -0.0001 -0.0001 0.0000 -0.0011 -0.0017 0.0008 H35 0.0005 -0.0001 0.0001 0.0042 -0.0014 0.0030 H36 -0.0005 0.0001 0.0001 -0.0042 0.0014 0.0030 H37 0.0011 0.0002 0.0002 0.0106 0.0046 0.0050 H38 -0.0011 -0.0002 0.0002 -0.0106 -0.0046 0.0050 H39 0.0001 -0.0002 0.0002 0.0009 -0.0038 0.0046 H40 -0.0001 0.0002 0.0002 -0.0009 0.0038 0.0046 H41 0.0001 -0.0004 -0.0000 -0.0001 -0.0074 -0.0013 H42 -0.0001 0.0004 -0.0000 0.0001 0.0074 -0.0013 H43 -0.0002 -0.0000 -0.0001 -0.0020 -0.0008 -0.0018 H44 0.0002 0.0000 -0.0001 0.0020 0.0008 -0.0018 H45 -0.0005 -0.0003 -0.0001 -0.0057 -0.0068 -0.0024 H46 0.0005 0.0003 -0.0001 0.0057 0.0068 -0.0024 H47 0.0002 -0.0001 -0.0000 0.0020 -0.0021 -0.0014 H48 -0.0002 0.0001 -0.0000 -0.0020 0.0021 -0.0014 H49 -0.0002 -0.0001 -0.0000 -0.0026 -0.0024 -0.0009 H50 0.0002 0.0001 -0.0000 0.0026 0.0024 -0.0009 H51 0.0000 0.0003 -0.0000 0.0006 0.0055 -0.0011 H52 -0.0000 -0.0003 -0.0000 -0.0006 -0.0055 -0.0011 H53 -0.0000 -0.0000 -0.0001 -0.0001 -0.0009 -0.0017 H54 0.0000 0.0000 -0.0001 0.0001 0.0009 -0.0017 H55 -0.0008 -0.0006 0.0001 -0.0087 -0.0117 0.0036 H56 0.0008 0.0006 0.0001 0.0087 0.0117 0.0036 H57 -0.0001 0.0002 -0.0001 -0.0004 0.0049 -0.0026 H58 0.0001 -0.0002 -0.0001 0.0004 -0.0049 -0.0026 H59 -0.0001 -0.0001 0.0001 -0.0012 -0.0012 0.0028 H60 0.0001 0.0001 0.0001 0.0012 0.0012 0.0028 H61 -0.0001 -0.0001 0.0001 -0.0013 -0.0023 0.0019 H62 0.0001 0.0001 0.0001 0.0013 0.0023 0.0019 H63 0.0002 0.0003 0.0002 0.0030 0.0064 0.0045 H64 -0.0002 -0.0003 0.0002 -0.0030 -0.0064 0.0045 H65 -0.0004 0.0002 0.0000 -0.0035 0.0049 0.0001 H66 0.0004 -0.0002 0.0000 0.0035 -0.0049 0.0001 H67 0.0015 0.0003 -0.0001 0.0154 0.0059 -0.0026 H68 -0.0015 -0.0003 -0.0001 -0.0154 -0.0059 -0.0026 H69 -0.0004 -0.0000 -0.0002 -0.0034 -0.0001 -0.0063 H70 0.0004 0.0000 -0.0002 0.0034 0.0001 -0.0063 H71 -0.0001 0.0002 0.0001 -0.0001 0.0041 0.0036 H72 0.0001 -0.0002 0.0001 0.0001 -0.0041 0.0036 H73 -0.0001 0.0001 -0.0000 -0.0008 0.0017 -0.0001 H74 0.0001 -0.0001 -0.0000 0.0008 -0.0017 -0.0001 H75 -0.0008 0.0000 -0.0001 -0.0079 0.0008 -0.0042 H76 0.0008 -0.0000 -0.0001 0.0079 -0.0008 -0.0042 H77 -0.0004 -0.0003 -0.0000 -0.0043 -0.0050 -0.0014 H78 0.0004 0.0003 -0.0000 0.0043 0.0050 -0.0014 H79 0.0002 -0.0002 -0.0001 0.0014 -0.0040 -0.0036 H80 -0.0002 0.0002 -0.0001 -0.0014 0.0040 -0.0036 H81 0.0003 0.0000 0.0001 0.0030 0.0006 0.0023 H82 -0.0003 -0.0000 0.0001 -0.0030 -0.0006 0.0023 H83 -0.0001 -0.0003 0.0001 -0.0019 -0.0055 0.0015 H84 0.0001 0.0003 0.0001 0.0019 0.0055 0.0015 H85 -0.0003 -0.0003 0.0000 -0.0032 -0.0054 0.0001 H86 0.0003 0.0003 0.0000 0.0032 0.0054 0.0001 H87 0.0005 0.0002 0.0001 0.0047 0.0038 0.0018 H88 -0.0005 -0.0002 0.0001 -0.0047 -0.0038 0.0018 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.039 6.017 0.221 8.276 K2 2.039 6.017 0.221 8.276 K3 2.033 6.015 0.215 8.263 K4 2.033 6.015 0.215 8.263 K5 2.063 6.058 0.280 8.402 K6 2.063 6.058 0.280 8.402 K7 2.055 6.057 0.272 8.383 K8 2.055 6.057 0.272 8.383 K9 2.049 6.055 0.272 8.376 K10 2.049 6.055 0.272 8.376 K11 2.037 6.030 0.244 8.311 K12 2.037 6.030 0.244 8.311 K13 2.048 6.050 0.271 8.369 K14 2.048 6.050 0.271 8.369 K15 2.042 6.045 0.265 8.352 K16 2.042 6.045 0.265 8.352 Mg1 0.254 0.386 0.255 0.895 Mg2 0.301 0.430 0.273 1.005 Mg3 0.307 0.448 0.289 1.044 Mg4 0.252 0.381 0.252 0.886 Mg5 0.266 0.411 0.274 0.951 Mg6 0.266 0.411 0.274 0.951 Mg7 0.263 0.404 0.267 0.934 Mg8 0.263 0.404 0.267 0.934 Mg9 0.253 0.381 0.252 0.886 Mg10 0.253 0.381 0.252 0.886 Mg11 0.254 0.380 0.247 0.881 Mg12 0.254 0.380 0.247 0.881 Mg13 0.254 0.378 0.246 0.879 Mg14 0.254 0.378 0.246 0.879 Mg15 0.250 0.377 0.249 0.875 Mg16 0.250 0.377 0.249 0.875 S1 1.048 1.905 0.828 3.781 S2 1.048 1.905 0.828 3.781 S3 1.048 1.904 0.827 3.780 S4 1.048 1.904 0.827 3.780 S5 1.050 1.897 0.811 3.758 S6 1.050 1.897 0.811 3.758 S7 1.048 1.907 0.832 3.788 S8 1.048 1.907 0.832 3.788 S9 1.050 1.902 0.821 3.773 S10 1.050 1.902 0.821 3.773 S11 1.052 1.897 0.805 3.754 S12 1.052 1.897 0.805 3.754 S13 1.049 1.900 0.821 3.770 S14 1.049 1.900 0.821 3.770 S15 1.049 1.903 0.822 3.774 S16 1.049 1.903 0.822 3.774 Cl1 1.317 2.846 0.002 4.165 Cl2 1.317 2.846 0.002 4.165 Cl3 1.318 2.851 0.003 4.172 Cl4 1.318 2.851 0.003 4.172 Cl5 1.318 2.844 0.002 4.164 Cl6 1.318 2.844 0.002 4.164 Cl7 1.318 2.845 0.002 4.165 Cl8 1.318 2.845 0.002 4.165 Cl9 1.317 2.862 0.004 4.182 Cl10 1.317 2.862 0.004 4.182 Cl11 1.318 2.859 0.003 4.180 Cl12 1.318 2.859 0.003 4.180 Cl13 1.317 2.852 0.003 4.172 Cl14 1.317 2.852 0.003 4.172 Cl15 1.317 2.850 0.002 4.169 Cl16 1.317 2.850 0.002 4.169 O1 1.263 2.932 0.016 4.211 O2 1.263 2.932 0.016 4.211 O3 1.259 2.905 0.013 4.177 O4 1.259 2.905 0.013 4.177 O5 1.261 2.929 0.015 4.206 O6 1.261 2.929 0.015 4.206 O7 1.258 2.917 0.013 4.188 O8 1.258 2.917 0.013 4.188 O9 1.260 2.916 0.014 4.190 O10 1.260 2.916 0.014 4.190 O11 1.263 2.924 0.016 4.203 O12 1.263 2.924 0.016 4.203 O13 1.259 2.898 0.012 4.170 O14 1.259 2.898 0.012 4.170 O15 1.264 2.934 0.017 4.215 O16 1.264 2.934 0.017 4.215 O17 1.262 2.932 0.016 4.210 O18 1.262 2.932 0.016 4.210 O19 1.263 2.920 0.016 4.198 O20 1.263 2.920 0.016 4.198 O21 1.259 2.931 0.015 4.204 O22 1.259 2.931 0.015 4.204 O23 1.262 2.919 0.016 4.197 O24 1.262 2.919 0.016 4.197 O25 1.263 2.929 0.016 4.208 O26 1.263 2.929 0.016 4.208 O27 1.258 2.932 0.014 4.204 O28 1.258 2.932 0.014 4.204 O29 1.278 2.890 0.020 4.188 O30 1.278 2.890 0.020 4.188 O31 1.257 2.926 0.013 4.196 O32 1.257 2.926 0.013 4.196 O33 1.256 2.931 0.012 4.199 O34 1.256 2.931 0.012 4.199 O35 1.275 2.889 0.018 4.182 O36 1.275 2.889 0.018 4.182 O37 1.256 2.926 0.013 4.195 O38 1.256 2.926 0.013 4.195 O39 1.261 2.930 0.016 4.207 O40 1.261 2.930 0.016 4.207 O41 1.261 2.913 0.015 4.190 O42 1.261 2.913 0.015 4.190 O43 1.257 2.923 0.013 4.193 O44 1.257 2.923 0.013 4.193 O45 1.261 2.922 0.015 4.198 O46 1.261 2.922 0.015 4.198 O47 1.259 2.928 0.014 4.201 O48 1.259 2.928 0.014 4.201 O49 1.258 2.930 0.014 4.203 O50 1.258 2.930 0.014 4.203 O51 1.259 2.927 0.015 4.201 O52 1.259 2.927 0.015 4.201 O53 1.256 2.932 0.014 4.201 O54 1.256 2.932 0.014 4.201 O55 1.261 2.932 0.015 4.209 O56 1.261 2.932 0.015 4.209 O57 1.269 2.904 0.017 4.190 O58 1.269 2.904 0.017 4.190 O59 1.269 2.900 0.017 4.185 O60 1.269 2.900 0.017 4.185 O61 1.269 2.900 0.017 4.186 O62 1.269 2.900 0.017 4.186 O63 1.270 2.902 0.017 4.190 O64 1.270 2.902 0.017 4.190 O65 1.231 2.983 0.012 4.225 O66 1.231 2.983 0.012 4.225 O67 1.237 2.973 0.012 4.222 O68 1.237 2.973 0.012 4.222 O69 1.232 2.980 0.011 4.223 O70 1.232 2.980 0.011 4.223 O71 1.235 2.980 0.011 4.226 O72 1.235 2.980 0.011 4.226 O73 1.238 2.970 0.012 4.220 O74 1.238 2.970 0.012 4.220 O75 1.240 2.965 0.012 4.217 O76 1.240 2.965 0.012 4.217 O77 1.238 2.973 0.012 4.223 O78 1.238 2.973 0.012 4.223 O79 1.238 2.978 0.011 4.227 O80 1.238 2.978 0.011 4.227 O81 1.233 2.990 0.011 4.234 O82 1.233 2.990 0.011 4.234 O83 1.240 2.968 0.013 4.222 O84 1.240 2.968 0.013 4.222 O85 1.238 2.976 0.012 4.226 O86 1.238 2.976 0.012 4.226 O87 1.242 2.961 0.013 4.217 O88 1.242 2.961 0.013 4.217 O89 1.239 2.974 0.013 4.226 O90 1.239 2.974 0.013 4.226 O91 1.238 2.972 0.013 4.223 O92 1.238 2.972 0.013 4.223 O93 1.240 2.969 0.013 4.222 O94 1.240 2.969 0.013 4.222 O95 1.231 2.991 0.011 4.233 O96 1.231 2.991 0.011 4.233 O97 1.232 2.991 0.012 4.234 O98 1.232 2.991 0.012 4.234 O99 1.235 2.982 0.012 4.229 O100 1.235 2.982 0.012 4.229 O101 1.233 2.990 0.012 4.235 O102 1.233 2.990 0.012 4.235 O103 1.231 2.996 0.011 4.239 O104 1.231 2.996 0.011 4.239 O105 1.240 2.955 0.013 4.208 O106 1.240 2.955 0.013 4.208 O107 1.242 2.957 0.013 4.212 O108 1.242 2.957 0.013 4.212 H1 0.143 0.006 0.000 0.149 H2 0.143 0.006 0.000 0.149 H3 0.149 0.006 0.000 0.155 H4 0.149 0.006 0.000 0.155 H5 0.152 0.006 0.000 0.158 H6 0.152 0.006 0.000 0.158 H7 0.147 0.006 0.000 0.153 H8 0.147 0.006 0.000 0.153 H9 0.139 0.006 0.000 0.145 H10 0.139 0.006 0.000 0.145 H11 0.140 0.006 0.000 0.147 H12 0.140 0.006 0.000 0.147 H13 0.148 0.006 0.000 0.154 H14 0.148 0.006 0.000 0.154 H15 0.147 0.006 0.000 0.153 H16 0.147 0.006 0.000 0.153 H17 0.149 0.006 0.000 0.155 H18 0.149 0.006 0.000 0.155 H19 0.135 0.006 0.000 0.141 H20 0.135 0.006 0.000 0.141 H21 0.144 0.006 0.000 0.151 H22 0.144 0.006 0.000 0.151 H23 0.141 0.006 0.000 0.147 H24 0.141 0.006 0.000 0.147 H25 0.145 0.006 0.000 0.152 H26 0.145 0.006 0.000 0.152 H27 0.156 0.006 0.000 0.163 H28 0.156 0.006 0.000 0.163 H29 0.151 0.006 0.000 0.158 H30 0.151 0.006 0.000 0.158 H31 0.144 0.006 0.000 0.151 H32 0.144 0.006 0.000 0.151 H33 0.148 0.006 0.000 0.154 H34 0.148 0.006 0.000 0.154 H35 0.144 0.006 0.000 0.150 H36 0.144 0.006 0.000 0.150 H37 0.146 0.006 0.000 0.152 H38 0.146 0.006 0.000 0.152 H39 0.150 0.006 0.000 0.157 H40 0.150 0.006 0.000 0.157 H41 0.145 0.006 0.000 0.151 H42 0.145 0.006 0.000 0.151 H43 0.150 0.006 0.000 0.156 H44 0.150 0.006 0.000 0.156 H45 0.147 0.006 0.000 0.153 H46 0.147 0.006 0.000 0.153 H47 0.149 0.006 0.000 0.155 H48 0.149 0.006 0.000 0.155 H49 0.152 0.006 0.000 0.158 H50 0.152 0.006 0.000 0.158 H51 0.156 0.006 0.000 0.163 H52 0.156 0.006 0.000 0.163 H53 0.147 0.006 0.000 0.154 H54 0.147 0.006 0.000 0.154 H55 0.150 0.006 0.000 0.156 H56 0.150 0.006 0.000 0.156 H57 0.148 0.006 0.000 0.155 H58 0.148 0.006 0.000 0.155 H59 0.140 0.006 0.000 0.147 H60 0.140 0.006 0.000 0.147 H61 0.153 0.006 0.000 0.159 H62 0.153 0.006 0.000 0.159 H63 0.144 0.006 0.000 0.150 H64 0.144 0.006 0.000 0.150 H65 0.149 0.006 0.000 0.155 H66 0.149 0.006 0.000 0.155 H67 0.158 0.006 0.000 0.164 H68 0.158 0.006 0.000 0.164 H69 0.151 0.006 0.000 0.157 H70 0.151 0.006 0.000 0.157 H71 0.144 0.006 0.000 0.151 H72 0.144 0.006 0.000 0.151 H73 0.147 0.006 0.000 0.154 H74 0.147 0.006 0.000 0.154 H75 0.140 0.006 0.000 0.146 H76 0.140 0.006 0.000 0.146 H77 0.144 0.006 0.000 0.150 H78 0.144 0.006 0.000 0.150 H79 0.146 0.006 0.000 0.152 H80 0.146 0.006 0.000 0.152 H81 0.148 0.006 0.000 0.155 H82 0.148 0.006 0.000 0.155 H83 0.150 0.006 0.000 0.156 H84 0.150 0.006 0.000 0.156 H85 0.148 0.006 0.000 0.155 H86 0.148 0.006 0.000 0.155 H87 0.146 0.006 0.000 0.152 H88 0.146 0.006 0.000 0.152 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 2.447 eV. The valence band (#560) maximum is located near (0.00 0.00 0.00), at -0.339 eV with respect to the Fermi level. The conduction band (#561) minimum is located near (0.00 0.00 0.00), at 2.107 eV with respect to the Fermi level. The center of the gap is located at 0.884045 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Wed 17 May 2023 at 01:42:46 CST after 60848 s (16:54:08) Entire job completed on Wed 17 May 2023 at 01:42:46 CST after 60848 s (16:54:08) and running 1 tasks.