[Thu Jun 15 11:23:51 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 0.180 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: 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: -1349.566631 eV for K16Mg16S16Cl16O108H88 cell Non-dispersive: -1329.240791 eV Van der Waals: -20.325840 eV Initial VASP energy: -1342.111600 eV for K16Mg16S16Cl16O108H88 cell Relaxation energy: -7.455031 eV gained after 414 optimization steps. Electronic contributions: Empirical Formula Cell K4Mg4S4Cl4O27H22 (K4Mg4S4Cl4O27H22)4 ----------------- ----------------- VASP Energy -337.391658 -1349.566631 eV = -32553.338 -130213.353 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 9.601830 b 16.055600 c 35.000000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 5395.709961 Ang^3 Density: 1.204 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: -186.000 MPa = -1.860 kbar XX YY ZZ YZ XZ XY Stress: 166.616 130.082 261.008 -0.000 -28.013 -0.000 MPa = 1.666 1.301 2.610 -0.000 -0.280 -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 ----- -------- -------- -------- -------- -------- -------- K1 0.8710 0.5000 0.4252 0.8660 0.5000 0.4218 K2 0.4898 0.5000 0.4899 0.5150 0.5000 0.5050 K3 0.5821 0.8075 0.4874 0.5758 0.8039 0.4976 K4 0.5821 0.1925 0.4874 0.5758 0.1961 0.4976 Mg5 0.9375 0.7500 0.4566 0.9178 0.7518 0.4610 Mg6 0.9375 0.2500 0.4566 0.9178 0.2482 0.4610 Mg7 0.2540 0.2502 0.3144 0.2113 0.2502 0.3214 Mg8 0.2540 0.7498 0.3144 0.2113 0.7498 0.3214 Mg9 0.1290 0.7502 0.5969 0.1290 0.7627 0.6022 Mg10 0.1290 0.2498 0.5969 0.1290 0.2373 0.6022 S3 0.8810 0.8289 0.5435 0.8722 0.8328 0.5464 S4 0.8810 0.1711 0.5435 0.8722 0.1672 0.5464 S7 0.3872 0.6711 0.5427 0.3699 0.6686 0.5442 S8 0.3872 0.3289 0.5427 0.3699 0.3314 0.5442 Cl1 0.1538 0.5000 0.4802 0.1676 0.5000 0.4627 Cl2 0.8006 0.5000 0.5175 0.8409 0.5000 0.5097 Cl3 0.2876 0.8887 0.4945 0.2843 0.8857 0.4845 Cl4 0.2876 0.1113 0.4945 0.2843 0.1143 0.4845 O3 0.4718 0.7404 0.5583 0.4655 0.7318 0.5605 O4 0.4718 0.2596 0.5583 0.4655 0.2682 0.5605 O7 0.9683 0.7597 0.5576 0.9768 0.7728 0.5600 O8 0.9683 0.2403 0.5576 0.9768 0.2272 0.5600 O11 0.7350 0.8175 0.5562 0.7308 0.8096 0.5593 O12 0.7350 0.1825 0.5562 0.7308 0.1904 0.5593 O15 0.9371 0.9105 0.5578 0.9077 0.9183 0.5582 O16 0.9371 0.0895 0.5578 0.9077 0.0817 0.5582 O19 0.4407 0.5901 0.5589 0.3942 0.5853 0.5616 O20 0.4407 0.4099 0.5589 0.3942 0.4147 0.5616 O23 0.2382 0.6836 0.5541 0.2226 0.6954 0.5507 O24 0.2382 0.3164 0.5541 0.2226 0.3046 0.5507 O25 0.8879 0.8333 0.5009 0.8732 0.8331 0.5030 O26 0.8879 0.1667 0.5009 0.8732 0.1669 0.5030 O27 0.4020 0.6677 0.5008 0.3988 0.6620 0.5023 O28 0.4020 0.3323 0.5008 0.3988 0.3380 0.5023 O29 0.3062 0.0000 0.2895 0.4494 0.0000 0.2610 O30 0.1812 0.5000 0.5719 0.1057 0.5000 0.5827 O31 0.8029 0.5000 0.2951 0.7482 0.5000 0.2759 O32 0.1971 0.5000 0.3357 0.2504 0.5000 0.3293 O33 0.7830 0.6712 0.4772 0.7635 0.6677 0.4750 O34 0.7830 0.3288 0.4772 0.7635 0.3323 0.4750 O35 0.3299 0.3638 0.2958 0.1524 0.3173 0.2758 O36 0.3299 0.6362 0.2958 0.1524 0.6827 0.2758 O37 0.2049 0.8638 0.5782 0.2528 0.8644 0.5813 O38 0.2049 0.1362 0.5782 0.2528 0.1356 0.5813 O39 0.8363 0.1378 0.2995 0.7743 0.1702 0.2773 O40 0.8363 0.8622 0.2995 0.7743 0.8298 0.2773 O41 0.7113 0.6378 0.5819 0.7277 0.6359 0.5795 O42 0.7113 0.3622 0.5819 0.7277 0.3641 0.5795 O43 0.0855 0.6865 0.4866 0.0714 0.6845 0.4868 O44 0.0855 0.3135 0.4866 0.0714 0.3155 0.4868 O45 0.3014 0.5000 0.4041 0.3439 0.5000 0.3949 H1 0.2979 0.0000 0.2615 0.5220 0.0000 0.2411 H2 0.1729 0.5000 0.5439 0.0487 0.5000 0.5597 H3 0.2117 0.0000 0.2998 0.3573 0.0000 0.2488 H4 0.0867 0.5000 0.5822 0.0429 0.5000 0.6052 H5 0.7729 0.5000 0.2678 0.8549 0.5000 0.2735 H6 0.2271 0.5000 0.3629 0.2963 0.5000 0.3565 H7 0.7162 0.5000 0.3097 0.7135 0.5000 0.2496 H8 0.2838 0.5000 0.3210 0.3207 0.5000 0.3094 H9 0.7141 0.6529 0.4575 0.7084 0.6496 0.4524 H10 0.7141 0.3471 0.4575 0.7084 0.3504 0.4524 H11 0.8002 0.6209 0.4928 0.7872 0.6166 0.4900 H12 0.8002 0.3791 0.4928 0.7872 0.3834 0.4900 H13 0.3835 0.3617 0.2714 0.1737 0.3062 0.2490 H14 0.3835 0.6383 0.2714 0.1737 0.6938 0.2490 H15 0.2585 0.8617 0.5538 0.3459 0.8566 0.5928 H16 0.2585 0.1383 0.5538 0.3459 0.1434 0.5928 H17 0.2419 0.3912 0.2885 0.1065 0.3748 0.2764 H18 0.2419 0.6088 0.2885 0.1065 0.6252 0.2764 H19 0.1169 0.8912 0.5710 0.2667 0.8582 0.5538 H20 0.1169 0.1088 0.5710 0.2667 0.1418 0.5538 H21 0.9181 0.1362 0.2826 0.7921 0.1810 0.2503 H22 0.9181 0.8638 0.2826 0.7921 0.8190 0.2503 H23 0.7931 0.6362 0.5650 0.8280 0.6450 0.5775 H24 0.7931 0.3638 0.5650 0.8280 0.3550 0.5775 H25 0.7626 0.1057 0.2868 0.7449 0.1079 0.2789 H26 0.7626 0.8943 0.2868 0.7449 0.8921 0.2789 H27 0.6376 0.6057 0.5692 0.7172 0.5849 0.5961 H28 0.6376 0.3943 0.5692 0.7172 0.4151 0.5961 H29 0.0952 0.6253 0.4841 0.0797 0.6238 0.4831 H30 0.0952 0.3747 0.4841 0.0797 0.3762 0.4831 H31 0.1251 0.6991 0.5118 0.1167 0.6954 0.5123 H32 0.1251 0.3009 0.5118 0.1167 0.3046 0.5123 H33 0.2594 0.5000 0.4302 0.2865 0.5000 0.4190 H34 0.4032 0.5000 0.4061 0.4437 0.5000 0.4007 K5 0.0040 0.0000 0.4879 0.0036 0.0000 0.4969 K6 0.7460 0.0000 0.7076 0.7409 0.0000 0.7124 K7 0.8790 0.5000 0.7703 0.9639 0.5000 0.8104 K8 0.3648 0.0000 0.7723 0.3599 0.0000 0.7892 K9 0.3852 0.0000 0.4233 0.3736 0.0000 0.4147 K10 0.2602 0.5000 0.7057 0.2852 0.5000 0.7097 K11 0.4571 0.3075 0.7699 0.4840 0.3192 0.8023 K12 0.4571 0.6925 0.7699 0.4840 0.6808 0.8023 K13 0.2929 0.3075 0.4257 0.3013 0.3101 0.4349 K14 0.2929 0.6925 0.4257 0.3013 0.6899 0.4349 K15 0.1679 0.8075 0.7081 0.1829 0.7951 0.7201 K16 0.1679 0.1925 0.7081 0.1829 0.2049 0.7201 Mg11 1.0000 0.5000 0.3154 0.0476 0.5000 0.3183 Mg12 0.8750 0.0000 0.5978 0.8664 0.0000 0.6039 Mg13 0.5000 0.0000 0.3154 0.5804 0.0000 0.3109 Mg14 0.3750 0.5000 0.5978 0.3081 0.5000 0.5986 Mg15 0.8125 0.2500 0.7390 0.8090 0.2549 0.7512 Mg16 0.8125 0.7500 0.7390 0.8090 0.7451 0.7512 Mg19 0.7460 0.2502 0.3163 0.7514 0.2496 0.3208 Mg20 0.7460 0.7498 0.3163 0.7514 0.7504 0.3208 Mg21 0.6210 0.7502 0.5987 0.6242 0.7370 0.6022 Mg22 0.6210 0.2498 0.5987 0.6242 0.2630 0.6022 S9 0.7560 0.3289 0.8259 0.8194 0.3146 0.8406 S10 0.7560 0.6711 0.8259 0.8194 0.6854 0.8406 S11 0.9940 0.3289 0.3697 -0.0011 0.3303 0.3707 S12 0.9940 0.6711 0.3697 -0.0011 0.6697 0.3707 S13 0.8690 0.8289 0.6521 0.8682 0.8286 0.6565 S14 0.8690 0.1711 0.6521 0.8682 0.1714 0.6565 S15 0.4878 0.1711 0.3705 0.4779 0.1724 0.3553 S16 0.4878 0.8289 0.3705 0.4779 0.8276 0.3553 S17 0.2622 0.1711 0.8251 0.2480 0.1771 0.8350 S18 0.2622 0.8289 0.8251 0.2480 0.8229 0.8350 S19 0.3628 0.6711 0.6529 0.3679 0.6653 0.6519 S20 0.3628 0.3289 0.6529 0.3679 0.3347 0.6519 Cl5 0.0288 0.0000 0.7626 0.0491 0.0000 0.7481 Cl6 0.7212 0.0000 0.4330 0.7092 0.0000 0.4391 Cl7 0.5962 0.5000 0.7154 0.6169 0.5000 0.7058 Cl8 0.6756 0.0000 0.7999 0.6828 0.0000 0.7984 Cl9 0.0744 0.0000 0.3956 0.0591 0.0000 0.3731 Cl10 0.9494 0.5000 0.6780 0.9875 0.5000 0.6664 Cl11 0.1626 0.3887 0.7769 0.1866 0.3823 0.7730 Cl12 0.1626 0.6113 0.7769 0.1866 0.6177 0.7730 Cl13 0.5874 0.3887 0.4186 0.6066 0.3787 0.4010 Cl14 0.5874 0.6113 0.4186 0.6066 0.6213 0.4010 Cl15 0.4624 0.8887 0.7010 0.4730 0.8808 0.7030 Cl16 0.4624 0.1113 0.7010 0.4730 0.1192 0.7030 O46 0.3468 0.2404 0.8407 0.2869 0.2547 0.8545 O47 0.3468 0.7596 0.8407 0.2869 0.7453 0.8545 O48 0.4032 0.2404 0.3549 0.4129 0.2370 0.3299 O49 0.4032 0.7596 0.3549 0.4129 0.7630 0.3299 O50 0.2782 0.7404 0.6373 0.2913 0.7385 0.6359 O51 0.2782 0.2596 0.6373 0.2913 0.2615 0.6359 O52 0.8433 0.2597 0.8400 0.8668 0.2272 0.8474 O53 0.8433 0.7403 0.8400 0.8668 0.7728 0.8474 O54 0.9067 0.2597 0.3556 0.9293 0.2630 0.3474 O55 0.9067 0.7403 0.3556 0.9293 0.7370 0.3474 O56 0.7817 0.7597 0.6380 0.7938 0.7552 0.6391 O57 0.7817 0.2403 0.6380 0.7938 0.2448 0.6391 O58 0.6100 0.3175 0.8386 0.6788 0.3182 0.8581 O59 0.6100 0.6825 0.8386 0.6788 0.6818 0.8581 O60 0.1400 0.3175 0.3570 0.1523 0.3143 0.3660 O61 0.1400 0.6825 0.3570 0.1523 0.6857 0.3660 O62 0.0150 0.8175 0.6394 0.0176 0.8242 0.6455 O63 0.0150 0.1825 0.6394 0.0176 0.1758 0.6455 O64 0.8121 0.4105 0.8402 0.9143 0.3749 0.8582 O65 0.8121 0.5895 0.8402 0.9143 0.6251 0.8582 O66 0.9379 0.4105 0.3554 0.9643 0.4130 0.3543 O67 0.9379 0.5895 0.3554 0.9643 0.5870 0.3543 O68 0.8129 0.9105 0.6378 0.8043 0.9069 0.6403 O69 0.8129 0.0895 0.6378 0.8043 0.0931 0.6403 O70 0.3157 0.0901 0.8413 0.3132 0.1030 0.8532 O71 0.3157 0.9099 0.8413 0.3132 0.8970 0.8532 O72 0.4343 0.0901 0.3542 0.4537 0.0885 0.3369 O73 0.4343 0.9099 0.3542 0.4537 0.9115 0.3369 O74 0.3093 0.5901 0.6367 0.2941 0.5874 0.6391 O75 0.3093 0.4099 0.6367 0.2941 0.4126 0.6391 O76 0.1132 0.1836 0.8365 0.0941 0.1608 0.8392 O77 0.1132 0.8164 0.8365 0.0941 0.8392 0.8392 O78 0.6368 0.1836 0.3590 0.6317 0.1885 0.3561 O79 0.6368 0.8164 0.3590 0.6317 0.8115 0.3561 O80 0.5118 0.6836 0.6415 0.5125 0.6638 0.6366 O81 0.5118 0.3164 0.6415 0.5125 0.3362 0.6366 O82 0.7629 0.3333 0.7833 0.8082 0.3319 0.7982 O83 0.7629 0.6667 0.7833 0.8082 0.6681 0.7982 O84 0.9871 0.3333 0.4123 0.9593 0.3279 0.4109 O85 0.9871 0.6667 0.4123 0.9593 0.6721 0.4109 O86 0.8621 0.8333 0.6947 0.8508 0.8293 0.6981 O87 0.8621 0.1667 0.6947 0.8508 0.1707 0.6981 O88 0.2770 0.1677 0.7832 0.2899 0.1798 0.7939 O89 0.2770 0.8323 0.7832 0.2899 0.8202 0.7939 O90 0.4730 0.1677 0.4124 0.4195 0.1728 0.3937 O91 0.4730 0.8323 0.4124 0.4195 0.8272 0.3937 O92 0.3480 0.6677 0.6948 0.3683 0.6692 0.6937 O93 0.3480 0.3323 0.6948 0.3683 0.3308 0.6937 O95 0.6938 0.0000 0.3413 0.7284 0.0000 0.3529 O96 0.5688 0.5000 0.6237 0.7155 0.5000 0.6228 O97 0.6779 0.0000 0.5775 0.6567 0.0000 0.5863 O98 0.0721 0.0000 0.6181 0.0688 0.0000 0.6151 O100 0.6580 0.1712 0.7596 0.6538 0.1774 0.7702 O101 0.6580 0.8288 0.7596 0.6538 0.8226 0.7702 O102 0.0920 0.1712 0.4360 0.0596 0.1687 0.4338 O103 0.0920 0.8288 0.4360 0.0596 0.8313 0.4338 O104 0.9670 0.6712 0.7184 0.9514 0.6669 0.7239 O105 0.9670 0.3288 0.7184 0.9514 0.3331 0.7239 O108 0.6701 0.3638 0.3350 0.6651 0.3607 0.3156 O109 0.6701 0.6362 0.3350 0.6651 0.6393 0.3156 O110 0.5451 0.8638 0.6174 0.5367 0.8495 0.6207 O111 0.5451 0.1362 0.6174 0.5367 0.1505 0.6207 O114 0.1637 0.1378 0.3313 0.1816 0.1270 0.3161 O115 0.1637 0.8622 0.3313 0.1816 0.8730 0.3161 O116 0.0387 0.6378 0.6137 0.0108 0.6597 0.6170 O117 0.0387 0.3622 0.6137 0.0108 0.3403 0.6170 O118 0.9605 0.1865 0.7690 0.9614 0.1786 0.7712 O119 0.9605 0.8135 0.7690 0.9614 0.8214 0.7712 O120 0.7895 0.1865 0.4266 0.7586 0.1892 0.4296 O121 0.7895 0.8135 0.4266 0.7586 0.8108 0.4296 O122 0.6645 0.6865 0.7090 0.6436 0.6837 0.7254 O123 0.6645 0.3135 0.7090 0.6436 0.3163 0.7254 O124 0.5736 0.0000 0.5091 0.5508 0.0000 0.5155 O125 0.1764 0.0000 0.6865 0.2100 0.0000 0.6761 O126 0.4486 0.5000 0.7915 0.4833 0.5000 0.7901 H36 0.7021 0.0000 0.3692 0.7200 0.0000 0.3812 H37 0.5771 0.5000 0.6516 0.6508 0.5000 0.6451 H39 0.7883 0.0000 0.3310 0.8287 0.0000 0.3476 H40 0.6633 0.5000 0.6134 0.8072 0.5000 0.6365 H41 0.6479 0.0000 0.5502 0.6223 0.0000 0.5597 H42 0.1021 0.0000 0.6453 0.1253 0.0000 0.6399 H44 0.5912 0.0000 0.5921 0.5749 0.0000 0.6026 H45 0.1588 0.0000 0.6034 0.1374 0.0000 0.5949 H47 0.5891 0.1529 0.7399 0.5874 0.1596 0.7500 H48 0.5891 0.8471 0.7399 0.5874 0.8404 0.7500 H49 0.1609 0.1529 0.4557 0.1379 0.1473 0.4505 H50 0.1609 0.8471 0.4557 0.1379 0.8527 0.4505 H51 0.0359 0.6529 0.7381 0.0280 0.6459 0.7415 H52 0.0359 0.3471 0.7381 0.0280 0.3541 0.7415 H53 0.6752 0.1209 0.7752 0.6743 0.1251 0.7847 H54 0.6752 0.8791 0.7752 0.6743 0.8749 0.7847 H55 0.0748 0.1209 0.4203 0.0380 0.1253 0.4152 H56 0.0748 0.8791 0.4203 0.0380 0.8747 0.4152 H57 0.9498 0.6209 0.7028 0.9263 0.6196 0.7077 H58 0.9498 0.3791 0.7028 0.9263 0.3804 0.7077 H61 0.6165 0.3617 0.3593 0.6370 0.3779 0.3422 H62 0.6165 0.6383 0.3593 0.6370 0.6221 0.3422 H63 0.4915 0.8617 0.6417 0.5008 0.8495 0.6479 H64 0.4915 0.1383 0.6417 0.5008 0.1505 0.6479 H67 0.7581 0.3912 0.3422 0.7003 0.4107 0.3018 H68 0.7581 0.6088 0.3422 0.7003 0.5893 0.3018 H69 0.6331 0.8912 0.6246 0.6235 0.8823 0.6233 H70 0.6331 0.1088 0.6246 0.6235 0.1177 0.6233 H73 0.0819 0.1362 0.3481 0.1188 0.0923 0.3322 H74 0.0819 0.8638 0.3481 0.1188 0.9077 0.3322 H75 0.9569 0.6362 0.6305 0.9270 0.6839 0.6296 H76 0.9569 0.3638 0.6305 0.9270 0.3161 0.6296 H79 0.2374 0.1057 0.3439 0.2747 0.1008 0.3197 H80 0.2374 0.8943 0.3439 0.2747 0.8992 0.3197 H81 0.1124 0.6057 0.6263 0.0476 0.6176 0.6348 H82 0.1124 0.3943 0.6263 0.0476 0.3824 0.6348 H83 0.9702 0.1253 0.7666 0.9687 0.1193 0.7638 H84 0.9702 0.8747 0.7666 0.9687 0.8807 0.7638 H85 0.7798 0.1253 0.4290 0.7517 0.1279 0.4311 H86 0.7798 0.8747 0.4290 0.7517 0.8721 0.4311 H87 0.6548 0.6253 0.7114 0.6438 0.6235 0.7186 H88 0.6548 0.3747 0.7114 0.6438 0.3765 0.7186 H89 0.0001 0.1991 0.7942 -0.0076 0.1795 0.7983 H90 0.0001 0.8009 0.7942 -0.0076 0.8205 0.7983 H91 0.7499 0.1991 0.4014 0.7123 0.2056 0.4058 H92 0.7499 0.8009 0.4014 0.7123 0.7944 0.4058 H93 0.6249 0.6991 0.6838 0.5626 0.7063 0.7119 H94 0.6249 0.3009 0.6838 0.5626 0.2937 0.7119 H95 0.6156 0.0000 0.4830 0.5993 0.0000 0.4908 H96 0.1344 0.0000 0.7126 0.1580 0.0000 0.7008 H97 0.4906 0.5000 0.7654 0.5201 0.5000 0.7638 H98 0.4718 0.0000 0.5070 0.4509 0.0000 0.5100 H99 0.2782 0.0000 0.6885 0.3093 0.0000 0.6822 H100 0.3468 0.5000 0.7895 0.3815 0.5000 0.7878 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- K1 -0.0011 0.0000 0.0001 -0.0110 0.0000 0.0049 K2 0.0002 0.0000 0.0003 0.0023 0.0000 0.0101 K3 0.0005 0.0009 -0.0002 0.0052 0.0139 -0.0077 K4 0.0005 -0.0009 -0.0002 0.0052 -0.0139 -0.0077 Mg5 0.0006 -0.0008 0.0000 0.0059 -0.0123 0.0016 Mg6 0.0006 0.0008 0.0000 0.0059 0.0123 0.0016 Mg7 0.0038 -0.0006 0.0001 0.0360 -0.0094 0.0021 Mg8 0.0038 0.0006 0.0001 0.0360 0.0094 0.0021 Mg9 -0.0010 -0.0009 -0.0004 -0.0098 -0.0143 -0.0123 Mg10 -0.0010 0.0009 -0.0004 -0.0098 0.0143 -0.0123 S3 0.0009 -0.0020 0.0003 0.0086 -0.0322 0.0117 S4 0.0009 0.0020 0.0003 0.0086 0.0322 0.0117 S7 0.0019 0.0002 0.0004 0.0180 0.0031 0.0138 S8 0.0019 -0.0002 0.0004 0.0180 -0.0031 0.0138 Cl1 0.0001 0.0000 -0.0001 0.0014 0.0000 -0.0040 Cl2 -0.0005 0.0000 0.0001 -0.0052 0.0000 0.0023 Cl3 -0.0006 -0.0002 -0.0004 -0.0060 -0.0031 -0.0129 Cl4 -0.0006 0.0002 -0.0004 -0.0060 0.0031 -0.0129 O3 0.0017 0.0020 0.0009 0.0163 0.0319 0.0305 O4 0.0017 -0.0020 0.0009 0.0163 -0.0319 0.0305 O7 0.0009 0.0010 0.0005 0.0085 0.0154 0.0180 O8 0.0009 -0.0010 0.0005 0.0085 -0.0154 0.0180 O11 0.0003 0.0011 -0.0006 0.0029 0.0183 -0.0195 O12 0.0003 -0.0011 -0.0006 0.0029 -0.0183 -0.0195 O15 0.0000 0.0013 0.0001 0.0001 0.0210 0.0030 O16 0.0000 -0.0013 0.0001 0.0001 -0.0210 0.0030 O19 -0.0025 0.0003 0.0001 -0.0239 0.0042 0.0027 O20 -0.0025 -0.0003 0.0001 -0.0239 -0.0042 0.0027 O23 0.0023 -0.0010 -0.0004 0.0219 -0.0154 -0.0141 O24 0.0023 0.0010 -0.0004 0.0219 0.0154 -0.0141 O25 -0.0009 0.0005 0.0001 -0.0082 0.0079 0.0019 O26 -0.0009 -0.0005 0.0001 -0.0082 -0.0079 0.0019 O27 -0.0031 -0.0016 -0.0002 -0.0293 -0.0252 -0.0055 O28 -0.0031 0.0016 -0.0002 -0.0293 0.0252 -0.0055 O29 0.0014 0.0000 -0.0003 0.0131 0.0000 -0.0103 O30 0.0012 0.0000 0.0014 0.0111 0.0000 0.0479 maximum gradient = 0.0492 O31 0.0016 0.0000 -0.0001 0.0153 0.0000 -0.0028 O32 0.0021 0.0000 0.0008 0.0202 0.0000 0.0287 O33 -0.0006 -0.0004 0.0001 -0.0055 -0.0060 0.0020 O34 -0.0006 0.0004 0.0001 -0.0055 0.0060 0.0020 O35 0.0004 -0.0004 -0.0001 0.0039 -0.0071 -0.0031 O36 0.0004 0.0004 -0.0001 0.0039 0.0071 -0.0031 O37 0.0008 -0.0008 0.0006 0.0079 -0.0133 0.0210 O38 0.0008 0.0008 0.0006 0.0079 0.0133 0.0210 O39 -0.0015 -0.0001 -0.0002 -0.0141 -0.0021 -0.0061 O40 -0.0015 0.0001 -0.0002 -0.0141 0.0021 -0.0061 O41 -0.0000 -0.0006 -0.0001 -0.0001 -0.0093 -0.0025 O42 -0.0000 0.0006 -0.0001 -0.0001 0.0093 -0.0025 O43 0.0006 -0.0010 -0.0002 0.0058 -0.0157 -0.0054 O44 0.0006 0.0010 -0.0002 0.0058 0.0157 -0.0054 O45 -0.0010 0.0000 -0.0003 -0.0094 0.0000 -0.0090 H1 -0.0001 0.0000 -0.0001 -0.0012 0.0000 -0.0036 H2 0.0016 0.0000 -0.0006 0.0151 0.0000 -0.0227 H3 -0.0009 0.0000 0.0004 -0.0083 0.0000 0.0129 H4 0.0041 0.0000 -0.0007 0.0397 0.0000 -0.0259 H5 0.0008 0.0000 -0.0004 0.0076 0.0000 -0.0137 H6 -0.0028 0.0000 -0.0004 -0.0267 0.0000 -0.0126 H7 0.0001 0.0000 -0.0001 0.0014 0.0000 -0.0041 H8 0.0006 0.0000 -0.0002 0.0059 0.0000 -0.0075 H9 0.0006 0.0003 0.0003 0.0060 0.0055 0.0099 H10 0.0006 -0.0003 0.0003 0.0060 -0.0055 0.0099 H11 0.0002 0.0004 0.0000 0.0019 0.0063 0.0009 H12 0.0002 -0.0004 0.0000 0.0019 -0.0063 0.0009 H13 0.0001 -0.0002 0.0002 0.0010 -0.0028 0.0076 H14 0.0001 0.0002 0.0002 0.0010 0.0028 0.0076 H15 0.0001 0.0002 0.0007 0.0005 0.0028 0.0249 H16 0.0001 -0.0002 0.0007 0.0005 -0.0028 0.0249 H17 -0.0001 -0.0005 0.0001 -0.0009 -0.0081 0.0037 H18 -0.0001 0.0005 0.0001 -0.0009 0.0081 0.0037 H19 0.0014 -0.0013 0.0001 0.0139 -0.0216 0.0038 H20 0.0014 0.0013 0.0001 0.0139 0.0216 0.0038 H21 0.0002 0.0005 -0.0002 0.0023 0.0085 -0.0057 H22 0.0002 -0.0005 -0.0002 0.0023 -0.0085 -0.0057 H23 -0.0002 -0.0005 -0.0001 -0.0021 -0.0075 -0.0023 H24 -0.0002 0.0005 -0.0001 -0.0021 0.0075 -0.0023 H25 -0.0007 -0.0001 -0.0002 -0.0072 -0.0024 -0.0056 H26 -0.0007 0.0001 -0.0002 -0.0072 0.0024 -0.0056 H27 -0.0014 -0.0013 -0.0001 -0.0131 -0.0207 -0.0020 H28 -0.0014 0.0013 -0.0001 -0.0131 0.0207 -0.0020 H29 -0.0017 -0.0003 -0.0004 -0.0159 -0.0040 -0.0142 H30 -0.0017 0.0003 -0.0004 -0.0159 0.0040 -0.0142 H31 0.0008 -0.0001 -0.0002 0.0079 -0.0023 -0.0083 H32 0.0008 0.0001 -0.0002 0.0079 0.0023 -0.0083 H33 -0.0002 0.0000 -0.0002 -0.0018 0.0000 -0.0054 H34 0.0024 0.0000 -0.0000 0.0233 0.0000 -0.0006 K5 0.0006 0.0000 0.0003 0.0058 0.0000 0.0110 K6 0.0008 0.0000 0.0002 0.0075 0.0000 0.0070 K7 0.0016 0.0000 0.0001 0.0157 0.0000 0.0052 K8 0.0006 0.0000 0.0003 0.0053 0.0000 0.0106 K9 0.0005 0.0000 -0.0000 0.0051 0.0000 -0.0004 K10 0.0006 0.0000 0.0001 0.0062 0.0000 0.0044 K11 0.0001 -0.0003 -0.0000 0.0006 -0.0042 -0.0004 K12 0.0001 0.0003 -0.0000 0.0006 0.0042 -0.0004 K13 -0.0000 -0.0002 0.0001 -0.0004 -0.0029 0.0034 K14 -0.0000 0.0002 0.0001 -0.0004 0.0029 0.0034 K15 -0.0001 -0.0001 -0.0001 -0.0012 -0.0017 -0.0038 K16 -0.0001 0.0001 -0.0001 -0.0012 0.0017 -0.0038 Mg11 -0.0009 0.0000 -0.0001 -0.0085 0.0000 -0.0031 Mg12 -0.0005 0.0000 -0.0002 -0.0051 0.0000 -0.0067 Mg13 -0.0008 0.0000 0.0001 -0.0072 0.0000 0.0037 Mg14 0.0031 0.0000 0.0003 0.0294 0.0000 0.0119 Mg15 -0.0017 -0.0002 0.0002 -0.0159 -0.0030 0.0075 Mg16 -0.0017 0.0002 0.0002 -0.0159 0.0030 0.0075 Mg19 -0.0012 0.0000 -0.0005 -0.0111 0.0005 -0.0173 Mg20 -0.0012 -0.0000 -0.0005 -0.0111 -0.0005 -0.0173 Mg21 -0.0004 0.0006 0.0005 -0.0038 0.0098 0.0173 Mg22 -0.0004 -0.0006 0.0005 -0.0038 -0.0098 0.0173 S9 0.0001 -0.0011 0.0005 0.0012 -0.0169 0.0182 S10 0.0001 0.0011 0.0005 0.0012 0.0169 0.0182 S11 -0.0000 0.0002 -0.0006 -0.0001 0.0033 -0.0202 S12 -0.0000 -0.0002 -0.0006 -0.0001 -0.0033 -0.0202 S13 -0.0016 -0.0001 -0.0002 -0.0153 -0.0015 -0.0079 S14 -0.0016 0.0001 -0.0002 -0.0153 0.0015 -0.0079 S15 0.0016 0.0001 -0.0007 0.0151 0.0018 -0.0262 S16 0.0016 -0.0001 -0.0007 0.0151 -0.0018 -0.0262 S17 0.0023 -0.0012 -0.0000 0.0225 -0.0185 -0.0001 S18 0.0023 0.0012 -0.0000 0.0225 0.0185 -0.0001 S19 0.0006 0.0004 -0.0001 0.0062 0.0069 -0.0030 S20 0.0006 -0.0004 -0.0001 0.0062 -0.0069 -0.0030 Cl5 0.0003 0.0000 -0.0000 0.0031 0.0000 -0.0010 Cl6 0.0002 0.0000 -0.0001 0.0022 0.0000 -0.0025 Cl7 0.0009 0.0000 0.0005 0.0090 0.0000 0.0168 Cl8 -0.0001 0.0000 0.0001 -0.0010 0.0000 0.0022 Cl9 -0.0004 0.0000 -0.0000 -0.0038 0.0000 -0.0006 Cl10 0.0004 0.0000 0.0002 0.0042 0.0000 0.0061 Cl11 0.0000 -0.0003 0.0001 0.0002 -0.0056 0.0023 Cl12 0.0000 0.0003 0.0001 0.0002 0.0056 0.0023 Cl13 0.0006 -0.0002 -0.0001 0.0054 -0.0038 -0.0020 Cl14 0.0006 0.0002 -0.0001 0.0054 0.0038 -0.0020 Cl15 0.0001 -0.0005 -0.0001 0.0011 -0.0079 -0.0020 Cl16 0.0001 0.0005 -0.0001 0.0011 0.0079 -0.0020 O46 0.0000 0.0001 0.0001 0.0002 0.0016 0.0033 O47 0.0000 -0.0001 0.0001 0.0002 -0.0016 0.0033 O48 -0.0022 -0.0008 -0.0001 -0.0208 -0.0136 -0.0048 O49 -0.0022 0.0008 -0.0001 -0.0208 0.0136 -0.0048 O50 -0.0006 0.0007 -0.0004 -0.0059 0.0118 -0.0133 O51 -0.0006 -0.0007 -0.0004 -0.0059 -0.0118 -0.0133 O52 0.0003 0.0002 -0.0003 0.0027 0.0040 -0.0121 O53 0.0003 -0.0002 -0.0003 0.0027 -0.0040 -0.0121 O54 0.0003 -0.0002 0.0002 0.0024 -0.0027 0.0063 O55 0.0003 0.0002 0.0002 0.0024 0.0027 0.0063 O56 -0.0004 -0.0006 -0.0005 -0.0041 -0.0095 -0.0185 O57 -0.0004 0.0006 -0.0005 -0.0041 0.0095 -0.0185 O58 0.0013 0.0001 -0.0000 0.0127 0.0013 -0.0016 O59 0.0013 -0.0001 -0.0000 0.0127 -0.0013 -0.0016 O60 -0.0012 -0.0001 -0.0002 -0.0116 -0.0010 -0.0069 O61 -0.0012 0.0001 -0.0002 -0.0116 0.0010 -0.0069 O62 -0.0031 -0.0006 0.0005 -0.0302 -0.0089 0.0158 O63 -0.0031 0.0006 0.0005 -0.0302 0.0089 0.0158 O64 -0.0000 -0.0001 0.0002 -0.0002 -0.0010 0.0062 O65 -0.0000 0.0001 0.0002 -0.0002 0.0010 0.0062 O66 0.0005 -0.0004 0.0001 0.0051 -0.0058 0.0036 O67 0.0005 0.0004 0.0001 0.0051 0.0058 0.0036 O68 0.0024 0.0001 0.0001 0.0232 0.0013 0.0042 O69 0.0024 -0.0001 0.0001 0.0232 -0.0013 0.0042 O70 -0.0006 0.0006 -0.0004 -0.0060 0.0093 -0.0155 O71 -0.0006 -0.0006 -0.0004 -0.0060 -0.0093 -0.0155 O72 0.0000 0.0002 0.0002 0.0003 0.0031 0.0079 O73 0.0000 -0.0002 0.0002 0.0003 -0.0031 0.0079 O74 0.0022 -0.0009 -0.0004 0.0215 -0.0149 -0.0150 O75 0.0022 0.0009 -0.0004 0.0215 0.0149 -0.0150 O76 -0.0001 -0.0000 0.0001 -0.0008 -0.0000 0.0038 O77 -0.0001 0.0000 0.0001 -0.0008 0.0000 0.0038 O78 0.0001 -0.0003 0.0006 0.0010 -0.0043 0.0195 O79 0.0001 0.0003 0.0006 0.0010 0.0043 0.0195 O80 -0.0003 0.0006 0.0004 -0.0030 0.0091 0.0140 O81 -0.0003 -0.0006 0.0004 -0.0030 -0.0091 0.0140 O82 -0.0019 -0.0009 -0.0002 -0.0185 -0.0139 -0.0070 O83 -0.0019 0.0009 -0.0002 -0.0185 0.0139 -0.0070 O84 -0.0014 -0.0000 0.0004 -0.0133 -0.0004 0.0157 O85 -0.0014 0.0000 0.0004 -0.0133 0.0004 0.0157 O86 0.0037 0.0013 0.0005 0.0356 0.0205 0.0188 O87 0.0037 -0.0013 0.0005 0.0356 -0.0205 0.0188 O88 0.0003 -0.0005 -0.0004 0.0024 -0.0084 -0.0126 O89 0.0003 0.0005 -0.0004 0.0024 0.0084 -0.0126 O90 0.0013 0.0002 -0.0002 0.0127 0.0025 -0.0077 O91 0.0013 -0.0002 -0.0002 0.0127 -0.0025 -0.0077 O92 -0.0005 0.0001 -0.0011 -0.0045 0.0019 -0.0402 O93 -0.0005 -0.0001 -0.0011 -0.0045 -0.0019 -0.0402 O95 0.0001 0.0000 -0.0007 0.0009 0.0000 -0.0240 O96 -0.0030 0.0000 -0.0000 -0.0285 0.0000 -0.0009 O97 -0.0022 0.0000 0.0002 -0.0214 0.0000 0.0059 O98 0.0008 0.0000 0.0002 0.0073 0.0000 0.0072 O100 -0.0016 -0.0007 0.0001 -0.0158 -0.0109 0.0031 O101 -0.0016 0.0007 0.0001 -0.0158 0.0109 0.0031 O102 0.0001 -0.0002 0.0002 0.0006 -0.0033 0.0053 O103 0.0001 0.0002 0.0002 0.0006 0.0033 0.0053 O104 -0.0011 0.0003 0.0002 -0.0101 0.0047 0.0086 O105 -0.0011 -0.0003 0.0002 -0.0101 -0.0047 0.0086 O108 0.0010 0.0004 0.0000 0.0092 0.0062 0.0011 O109 0.0010 -0.0004 0.0000 0.0092 -0.0062 0.0011 O110 -0.0012 -0.0002 -0.0001 -0.0119 -0.0028 -0.0028 O111 -0.0012 0.0002 -0.0001 -0.0119 0.0028 -0.0028 O114 -0.0011 0.0001 -0.0001 -0.0110 0.0024 -0.0051 O115 -0.0011 -0.0001 -0.0001 -0.0110 -0.0024 -0.0051 O116 0.0006 -0.0014 0.0002 0.0059 -0.0224 0.0086 O117 0.0006 0.0014 0.0002 0.0059 0.0224 0.0086 O118 0.0000 0.0004 0.0001 0.0004 0.0057 0.0033 O119 0.0000 -0.0004 0.0001 0.0004 -0.0057 0.0033 O120 -0.0006 0.0005 0.0001 -0.0056 0.0081 0.0041 O121 -0.0006 -0.0005 0.0001 -0.0056 -0.0081 0.0041 O122 0.0005 0.0007 -0.0001 0.0044 0.0108 -0.0050 O123 0.0005 -0.0007 -0.0001 0.0044 -0.0108 -0.0050 O124 0.0003 0.0000 -0.0003 0.0032 0.0000 -0.0118 O125 0.0006 0.0000 -0.0002 0.0062 0.0000 -0.0079 O126 -0.0026 0.0000 0.0007 -0.0251 0.0000 0.0257 H36 -0.0007 0.0000 0.0004 -0.0065 0.0000 0.0149 H37 -0.0012 0.0000 0.0002 -0.0112 0.0000 0.0081 H39 -0.0001 0.0000 0.0002 -0.0014 0.0000 0.0063 H40 0.0001 0.0000 -0.0004 0.0011 0.0000 -0.0147 H41 0.0005 0.0000 0.0005 0.0046 0.0000 0.0158 H42 -0.0009 0.0000 -0.0001 -0.0089 0.0000 -0.0037 H44 -0.0013 0.0000 -0.0003 -0.0123 0.0000 -0.0100 H45 -0.0006 0.0000 0.0003 -0.0054 0.0000 0.0100 H47 0.0002 0.0004 0.0004 0.0020 0.0070 0.0133 H48 0.0002 -0.0004 0.0004 0.0020 -0.0070 0.0133 H49 0.0004 0.0001 -0.0000 0.0041 0.0020 -0.0015 H50 0.0004 -0.0001 -0.0000 0.0041 -0.0020 -0.0015 H51 -0.0008 0.0001 -0.0002 -0.0073 0.0009 -0.0078 H52 -0.0008 -0.0001 -0.0002 -0.0073 -0.0009 -0.0078 H53 -0.0002 0.0005 -0.0001 -0.0019 0.0073 -0.0030 H54 -0.0002 -0.0005 -0.0001 -0.0019 -0.0073 -0.0030 H55 -0.0006 -0.0002 -0.0004 -0.0062 -0.0032 -0.0127 H56 -0.0006 0.0002 -0.0004 -0.0062 0.0032 -0.0127 H57 -0.0005 -0.0000 0.0001 -0.0044 -0.0006 0.0037 H58 -0.0005 0.0000 0.0001 -0.0044 0.0006 0.0037 H61 0.0002 0.0005 -0.0000 0.0014 0.0081 -0.0001 H62 0.0002 -0.0005 -0.0000 0.0014 -0.0081 -0.0001 H63 -0.0001 0.0001 -0.0001 -0.0011 0.0019 -0.0035 H64 -0.0001 -0.0001 -0.0001 -0.0011 -0.0019 -0.0035 H67 0.0003 0.0005 -0.0004 0.0032 0.0076 -0.0149 H68 0.0003 -0.0005 -0.0004 0.0032 -0.0076 -0.0149 H69 -0.0002 0.0007 -0.0001 -0.0023 0.0105 -0.0034 H70 -0.0002 -0.0007 -0.0001 -0.0023 -0.0105 -0.0034 H73 -0.0015 -0.0002 0.0003 -0.0143 -0.0025 0.0115 H74 -0.0015 0.0002 0.0003 -0.0143 0.0025 0.0115 H75 -0.0027 0.0004 0.0000 -0.0263 0.0064 0.0015 H76 -0.0027 -0.0004 0.0000 -0.0263 -0.0064 0.0015 H79 0.0022 -0.0003 0.0000 0.0211 -0.0051 0.0005 H80 0.0022 0.0003 0.0000 0.0211 0.0051 0.0005 H81 -0.0023 -0.0002 -0.0003 -0.0219 -0.0036 -0.0112 H82 -0.0023 0.0002 -0.0003 -0.0219 0.0036 -0.0112 H83 0.0006 -0.0008 -0.0001 0.0055 -0.0122 -0.0047 H84 0.0006 0.0008 -0.0001 0.0055 0.0122 -0.0047 H85 -0.0009 -0.0006 0.0003 -0.0091 -0.0094 0.0104 H86 -0.0009 0.0006 0.0003 -0.0091 0.0094 0.0104 H87 0.0004 -0.0004 0.0002 0.0042 -0.0065 0.0058 H88 0.0004 0.0004 0.0002 0.0042 0.0065 0.0058 H89 0.0000 -0.0004 0.0001 0.0002 -0.0057 0.0037 H90 0.0000 0.0004 0.0001 0.0002 0.0057 0.0037 H91 -0.0003 0.0002 -0.0001 -0.0027 0.0026 -0.0035 H92 -0.0003 -0.0002 -0.0001 -0.0027 -0.0026 -0.0035 H93 0.0011 0.0007 0.0001 0.0102 0.0118 0.0052 H94 0.0011 -0.0007 0.0001 0.0102 -0.0118 0.0052 H95 -0.0003 0.0000 0.0003 -0.0031 0.0000 0.0106 H96 -0.0004 0.0000 0.0004 -0.0038 0.0000 0.0156 H97 0.0002 0.0000 -0.0001 0.0020 0.0000 -0.0051 H98 -0.0014 0.0000 -0.0004 -0.0131 0.0000 -0.0132 H99 0.0011 0.0000 -0.0002 0.0109 0.0000 -0.0087 H100 0.0015 0.0000 -0.0004 0.0148 0.0000 -0.0137 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- K1 2.048 6.040 0.246 8.334 K2 2.045 6.040 0.270 8.355 K3 2.058 6.071 0.308 8.437 K4 2.058 6.071 0.308 8.437 Mg5 0.260 0.395 0.259 0.915 Mg6 0.260 0.395 0.259 0.915 Mg7 0.286 0.407 0.258 0.950 Mg8 0.286 0.407 0.258 0.950 Mg9 0.248 0.368 0.238 0.854 Mg10 0.248 0.368 0.238 0.854 S3 1.048 1.909 0.835 3.792 S4 1.048 1.909 0.835 3.792 S7 1.049 1.901 0.820 3.770 S8 1.049 1.901 0.820 3.770 Cl1 1.319 2.849 0.003 4.171 Cl2 1.319 2.847 0.003 4.169 Cl3 1.317 2.854 0.003 4.173 Cl4 1.317 2.854 0.003 4.173 O3 1.261 2.929 0.015 4.206 O4 1.261 2.929 0.015 4.206 O7 1.264 2.930 0.016 4.210 O8 1.264 2.930 0.016 4.210 O11 1.262 2.928 0.016 4.205 O12 1.262 2.928 0.016 4.205 O15 1.263 2.935 0.016 4.214 O16 1.263 2.935 0.016 4.214 O19 1.258 2.934 0.015 4.206 O20 1.258 2.934 0.015 4.206 O23 1.264 2.907 0.015 4.186 O24 1.264 2.907 0.015 4.186 O25 1.254 2.927 0.013 4.194 O26 1.254 2.927 0.013 4.194 O27 1.264 2.904 0.015 4.183 O28 1.264 2.904 0.015 4.183 O29 1.251 2.946 0.012 4.209 O30 1.230 2.993 0.012 4.234 O31 1.255 2.924 0.012 4.191 O32 1.237 2.978 0.010 4.225 O33 1.238 2.975 0.012 4.224 O34 1.238 2.975 0.012 4.224 O35 1.240 2.963 0.011 4.213 O36 1.240 2.963 0.011 4.213 O37 1.240 2.964 0.013 4.218 O38 1.240 2.964 0.013 4.218 O39 1.245 2.951 0.010 4.206 O40 1.245 2.951 0.010 4.206 O41 1.238 2.975 0.012 4.225 O42 1.238 2.975 0.012 4.225 O43 1.231 2.988 0.011 4.230 O44 1.231 2.988 0.011 4.230 O45 1.235 2.981 0.011 4.227 H1 0.149 0.006 0.000 0.155 H2 0.153 0.006 0.000 0.159 H3 0.153 0.006 0.000 0.159 H4 0.147 0.006 0.000 0.153 H5 0.137 0.005 0.000 0.143 H6 0.127 0.006 0.000 0.133 H7 0.155 0.006 0.000 0.161 H8 0.157 0.006 0.000 0.163 H9 0.148 0.006 0.000 0.154 H10 0.148 0.006 0.000 0.154 H11 0.143 0.006 0.000 0.149 H12 0.143 0.006 0.000 0.149 H13 0.153 0.006 0.000 0.159 H14 0.153 0.006 0.000 0.159 H15 0.148 0.006 0.000 0.154 H16 0.148 0.006 0.000 0.154 H17 0.137 0.005 0.000 0.142 H18 0.137 0.005 0.000 0.142 H19 0.154 0.006 0.000 0.160 H20 0.154 0.006 0.000 0.160 H21 0.153 0.006 0.000 0.159 H22 0.153 0.006 0.000 0.159 H23 0.154 0.006 0.000 0.161 H24 0.154 0.006 0.000 0.161 H25 0.132 0.005 0.000 0.137 H26 0.132 0.005 0.000 0.137 H27 0.140 0.006 0.000 0.147 H28 0.140 0.006 0.000 0.147 H29 0.149 0.006 0.000 0.156 H30 0.149 0.006 0.000 0.156 H31 0.138 0.006 0.000 0.144 H32 0.138 0.006 0.000 0.144 H33 0.140 0.006 0.000 0.147 H34 0.150 0.006 0.000 0.157 K5 2.037 6.025 0.244 8.306 K6 2.043 6.027 0.228 8.299 K7 2.039 6.028 0.239 8.306 K8 2.028 6.003 0.198 8.229 K9 2.030 6.000 0.190 8.220 K10 2.064 6.074 0.294 8.432 K11 2.033 6.020 0.224 8.278 K12 2.033 6.020 0.224 8.278 K13 2.040 6.035 0.248 8.323 K14 2.040 6.035 0.248 8.323 K15 2.029 6.011 0.211 8.251 K16 2.029 6.011 0.211 8.251 Mg11 0.360 0.334 0.159 0.853 Mg12 0.258 0.401 0.271 0.930 Mg13 0.314 0.317 0.168 0.800 Mg14 0.258 0.390 0.261 0.909 Mg15 0.258 0.386 0.250 0.894 Mg16 0.258 0.386 0.250 0.894 Mg19 0.291 0.416 0.265 0.972 Mg20 0.291 0.416 0.265 0.972 Mg21 0.257 0.389 0.256 0.902 Mg22 0.257 0.389 0.256 0.902 S9 1.055 1.914 0.834 3.803 S10 1.055 1.914 0.834 3.803 S11 1.049 1.903 0.824 3.776 S12 1.049 1.903 0.824 3.776 S13 1.048 1.897 0.814 3.759 S14 1.048 1.897 0.814 3.759 S15 1.051 1.900 0.814 3.764 S16 1.051 1.900 0.814 3.764 S17 1.057 1.916 0.834 3.807 S18 1.057 1.916 0.834 3.807 S19 1.049 1.904 0.827 3.780 S20 1.049 1.904 0.827 3.780 Cl5 1.318 2.853 0.003 4.174 Cl6 1.318 2.855 0.004 4.177 Cl7 1.318 2.853 0.003 4.175 Cl8 1.321 2.840 0.003 4.163 Cl9 1.319 2.839 0.002 4.160 Cl10 1.320 2.850 0.004 4.173 Cl11 1.319 2.847 0.002 4.168 Cl12 1.319 2.847 0.002 4.168 Cl13 1.317 2.848 0.002 4.167 Cl14 1.317 2.848 0.002 4.167 Cl15 1.317 2.852 0.003 4.172 Cl16 1.317 2.852 0.003 4.172 O46 1.287 2.839 0.018 4.144 O47 1.287 2.839 0.018 4.144 O48 1.260 2.922 0.014 4.196 O49 1.260 2.922 0.014 4.196 O50 1.256 2.935 0.014 4.206 O51 1.256 2.935 0.014 4.206 O52 1.300 2.790 0.017 4.106 O53 1.300 2.790 0.017 4.106 O54 1.256 2.927 0.013 4.197 O55 1.256 2.927 0.013 4.197 O56 1.259 2.919 0.014 4.192 O57 1.259 2.919 0.014 4.192 O58 1.287 2.832 0.017 4.136 O59 1.287 2.832 0.017 4.136 O60 1.261 2.925 0.015 4.201 O61 1.261 2.925 0.015 4.201 O62 1.261 2.917 0.015 4.194 O63 1.261 2.917 0.015 4.194 O64 1.283 2.857 0.018 4.159 O65 1.283 2.857 0.018 4.159 O66 1.263 2.925 0.015 4.204 O67 1.263 2.925 0.015 4.204 O68 1.257 2.924 0.013 4.195 O69 1.257 2.924 0.013 4.195 O70 1.292 2.813 0.017 4.122 O71 1.292 2.813 0.017 4.122 O72 1.261 2.914 0.014 4.189 O73 1.261 2.914 0.014 4.189 O74 1.256 2.933 0.013 4.203 O75 1.256 2.933 0.013 4.203 O76 1.296 2.798 0.016 4.110 O77 1.296 2.798 0.016 4.110 O78 1.258 2.935 0.014 4.206 O79 1.258 2.935 0.014 4.206 O80 1.259 2.933 0.015 4.206 O81 1.259 2.933 0.015 4.206 O82 1.259 2.911 0.013 4.183 O83 1.259 2.911 0.013 4.183 O84 1.267 2.922 0.017 4.206 O85 1.267 2.922 0.017 4.206 O86 1.267 2.912 0.017 4.196 O87 1.267 2.912 0.017 4.196 O88 1.273 2.871 0.016 4.160 O89 1.273 2.871 0.016 4.160 O90 1.276 2.890 0.019 4.186 O91 1.276 2.890 0.019 4.186 O92 1.275 2.895 0.018 4.188 O93 1.275 2.895 0.018 4.188 O95 1.241 2.975 0.012 4.227 O96 1.242 2.958 0.012 4.212 O97 1.234 2.991 0.012 4.237 O98 1.230 2.999 0.011 4.240 O100 1.238 2.975 0.012 4.225 O101 1.238 2.975 0.012 4.225 O102 1.237 2.974 0.012 4.223 O103 1.237 2.974 0.012 4.223 O104 1.237 2.972 0.012 4.221 O105 1.237 2.972 0.012 4.221 O108 1.232 2.983 0.010 4.226 O109 1.232 2.983 0.010 4.226 O110 1.241 2.965 0.012 4.218 O111 1.241 2.965 0.012 4.218 O114 1.235 2.977 0.012 4.224 O115 1.235 2.977 0.012 4.224 O116 1.239 2.978 0.012 4.230 O117 1.239 2.978 0.012 4.230 O118 1.233 2.992 0.011 4.236 O119 1.233 2.992 0.011 4.236 O120 1.235 2.985 0.012 4.232 O121 1.235 2.985 0.012 4.232 O122 1.233 2.986 0.012 4.230 O123 1.233 2.986 0.012 4.230 O124 1.241 2.960 0.013 4.214 O125 1.236 2.974 0.012 4.222 O126 1.247 2.938 0.014 4.199 H36 0.146 0.006 0.000 0.152 H37 0.145 0.006 0.000 0.151 H39 0.150 0.006 0.000 0.157 H40 0.145 0.006 0.000 0.151 H41 0.146 0.006 0.000 0.153 H42 0.134 0.006 0.000 0.140 H44 0.156 0.006 0.000 0.163 H45 0.158 0.006 0.000 0.164 H47 0.147 0.006 0.000 0.154 H48 0.147 0.006 0.000 0.154 H49 0.140 0.006 0.000 0.147 H50 0.140 0.006 0.000 0.147 H51 0.139 0.006 0.000 0.145 H52 0.139 0.006 0.000 0.145 H53 0.143 0.006 0.000 0.149 H54 0.143 0.006 0.000 0.149 H55 0.154 0.006 0.000 0.160 H56 0.154 0.006 0.000 0.160 H57 0.154 0.006 0.000 0.160 H58 0.154 0.006 0.000 0.160 H61 0.140 0.006 0.000 0.146 H62 0.140 0.006 0.000 0.146 H63 0.140 0.006 0.000 0.146 H64 0.140 0.006 0.000 0.146 H67 0.143 0.006 0.000 0.150 H68 0.143 0.006 0.000 0.150 H69 0.149 0.006 0.000 0.155 H70 0.149 0.006 0.000 0.155 H73 0.144 0.006 0.000 0.150 H74 0.144 0.006 0.000 0.150 H75 0.146 0.006 0.000 0.152 H76 0.146 0.006 0.000 0.152 H79 0.146 0.006 0.000 0.152 H80 0.146 0.006 0.000 0.152 H81 0.150 0.006 0.000 0.156 H82 0.150 0.006 0.000 0.156 H83 0.148 0.006 0.000 0.155 H84 0.148 0.006 0.000 0.155 H85 0.149 0.006 0.000 0.155 H86 0.149 0.006 0.000 0.155 H87 0.146 0.006 0.000 0.152 H88 0.146 0.006 0.000 0.152 H89 0.142 0.006 0.000 0.149 H90 0.142 0.006 0.000 0.149 H91 0.150 0.006 0.000 0.157 H92 0.150 0.006 0.000 0.157 H93 0.150 0.006 0.000 0.157 H94 0.150 0.006 0.000 0.157 H95 0.152 0.006 0.000 0.158 H96 0.145 0.006 0.000 0.151 H97 0.152 0.006 0.000 0.159 H98 0.152 0.006 0.000 0.159 H99 0.152 0.006 0.000 0.158 H100 0.154 0.006 0.000 0.160 Analysis of the electronic structure: The system is a semiconductor with an indirect gap of 0.054 eV. The valence band (#560) maximum is located near (0.00 0.00 0.00), at -0.029 eV with respect to the Fermi level. The conduction band (#561) minimum is located near (0.50 0.00 0.00), at 0.025 eV with respect to the Fermi level. The center of the gap is located at -0.002020 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Sat 24 June 2023 at 04:41:25 CST after 753450 s (209:17:30) Entire job completed on Sat 24 June 2023 at 04:41:25 CST after 753450 s (209:17:30) and running 1 tasks.