v1.2.2 ! LANL2DZ ECP EMSL Basis Set Exchange Library 11/21/09 7:40 PM ! Elements References ! -------- ---------- ! H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic Structure ! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977) ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). ! $DATA HYDROGEN S 3 1 19.2384000 0.0328280 2 2.8987000 0.2312040 3 0.6535000 0.8172260 S 1 1 0.1776000 1.0000000 LITHIUM S 7 1 921.3000000 0.0013670 2 138.7000000 0.0104250 3 31.9400000 0.0498590 4 9.3530000 0.1607010 5 3.1580000 0.3446040 6 1.1570000 0.4251970 7 0.4446000 0.1694680 S 2 1 0.4446000 -0.2223110 2 0.0766600 1.1164770 S 1 1 0.0286400 1.0000000 P 3 1 1.4880000 0.0387700 2 0.2667000 0.2362570 3 0.0720100 0.8304480 P 1 1 0.0237000 1.0000000 BERYLLIUM S 7 1 1741.0000000 0.0013050 2 262.1000000 0.0099550 3 60.3300000 0.0480310 4 17.6200000 0.1585770 5 5.9330000 0.3513250 6 2.1850000 0.4270060 7 0.8590000 0.1604900 S 2 1 2.1850000 -0.1852940 2 0.1806000 1.0570140 S 1 1 0.0583500 1.0000000 P 4 1 6.7100000 0.0163780 2 1.4420000 0.0915530 3 0.4103000 0.3414690 4 0.1397000 0.6854280 P 1 1 0.0492200 1.0000000 BORON S 7 1 2788.0000000 0.0012880 2 419.0000000 0.0098350 3 96.4700000 0.0476480 4 28.0700000 0.1600690 5 9.3760000 0.3628940 6 3.4060000 0.4335820 7 1.3060000 0.1400820 S 2 1 3.4060000 -0.1793300 2 0.3245000 1.0625940 S 1 1 0.1022000 1.0000000 P 4 1 11.3400000 0.0179880 2 2.4360000 0.1103430 3 0.6836000 0.3830720 4 0.2134000 0.6478950 P 1 1 0.0701100 1.0000000 CARBON S 7 1 4233.0000000 0.0012200 2 634.9000000 0.0093420 3 146.1000000 0.0454520 4 42.5000000 0.1546570 5 14.1900000 0.3588660 6 5.1480000 0.4386320 7 1.9670000 0.1459180 S 2 1 5.1480000 -0.1683670 2 0.4962000 1.0600910 S 1 1 0.1533000 1.0000000 P 4 1 18.1600000 0.0185390 2 3.9860000 0.1154360 3 1.1430000 0.3861880 4 0.3594000 0.6401140 P 1 1 0.1146000 1.0000000 NITROGEN S 7 1 5909.0000000 0.0011900 2 887.5000000 0.0090990 3 204.7000000 0.0441450 4 59.8400000 0.1504640 5 20.0000000 0.3567410 6 7.1930000 0.4465330 7 2.6860000 0.1456030 S 2 1 7.1930000 -0.1604050 2 0.7000000 1.0582150 S 1 1 0.2133000 1.0000000 P 4 1 26.7900000 0.0182540 2 5.9560000 0.1164610 3 1.7070000 0.3901780 4 0.5314000 0.6371020 P 1 1 0.1654000 1.0000000 OXYGEN S 7 1 7817.0000000 0.0011760 2 1176.0000000 0.0089680 3 273.2000000 0.0428680 4 81.1700000 0.1439300 5 27.1800000 0.3556300 6 9.5320000 0.4612480 7 3.4140000 0.1402060 S 2 1 9.5320000 -0.1541530 2 0.9398000 1.0569140 S 1 1 0.2846000 1.0000000 P 4 1 35.1800000 0.0195800 2 7.9040000 0.1242000 3 2.3050000 0.3947140 4 0.7171000 0.6273760 P 1 1 0.2137000 1.0000000 FLUORINE S 7 1 9995.0000000 0.0011600 2 1506.0000000 0.0088700 3 350.3000000 0.0423800 4 104.1000000 0.1429290 5 34.8400000 0.3553720 6 12.2200000 0.4620850 7 4.3690000 0.1408480 S 2 1 12.2200000 -0.1484520 2 1.2080000 1.0552700 S 1 1 0.3634000 1.0000000 P 4 1 44.3600000 0.0208760 2 10.0800000 0.1301070 3 2.9960000 0.3961660 4 0.9383000 0.6204040 P 1 1 0.2733000 1.0000000 NEON S 7 1 12100.0000000 0.0012000 2 1821.0000000 0.0090920 3 432.8000000 0.0413050 4 132.5000000 0.1378670 5 43.7700000 0.3624330 6 14.9100000 0.4722470 7 5.1270000 0.1300350 S 2 1 14.9100000 -0.1408100 2 1.4910000 1.0533270 S 1 1 0.4468000 1.0000000 P 4 1 56.4500000 0.0208750 2 12.9200000 0.1300320 3 3.8650000 0.3956790 4 1.2030000 0.6214500 P 1 1 0.3444000 1.0000000 SODIUM S 2 1 0.4972000 -0.2753574 2 0.0560000 1.0989969 S 1 1 0.0221000 1.0000000 P 2 1 0.6697000 -0.0683845 2 0.0636000 1.0140550 P 1 1 0.0204000 1.0000000 MAGNESIUM S 2 1 0.7250000 -0.4058454 2 0.1112000 1.1688704 S 1 1 0.0404000 1.0000000 P 2 1 1.2400000 -0.0749753 2 0.1346000 1.0178183 P 1 1 0.0422000 1.0000000 ALUMINUM S 2 1 0.9615000 -0.5021546 2 0.1819000 1.2342547 S 1 1 0.0657000 1.0000000 P 2 1 1.9280000 -0.0712584 2 0.2013000 1.0162966 P 1 1 0.0580000 1.0000000 SILICON S 2 1 1.2220000 -0.5707339 2 0.2595000 1.2823826 S 1 1 0.0931000 1.0000000 P 2 1 2.5800000 -0.0777250 2 0.2984000 1.0197870 P 1 1 0.0885000 1.0000000 PHOSPHOROUS S 2 1 1.5160000 -0.5862089 2 0.3369000 1.2994376 S 1 1 0.1211000 1.0000000 P 2 1 3.7050000 -0.0691472 2 0.3934000 1.0161988 P 1 1 0.1190000 1.0000000 SULFUR S 2 1 1.8500000 -0.5324335 2 0.4035000 1.2763801 S 1 1 0.1438000 1.0000000 P 2 1 4.9450000 -0.0608116 2 0.4870000 1.0132686 P 1 1 0.1379000 1.0000000 CHLORINE S 2 1 2.2310000 -0.4900589 2 0.4720000 1.2542684 S 1 1 0.1631000 1.0000000 P 2 1 6.2960000 -0.0635641 2 0.6333000 1.0141355 P 1 1 0.1819000 1.0000000 ARGON S 2 1 2.6130000 -0.5110463 2 0.5736000 1.2701236 S 1 1 0.2014000 1.0000000 P 2 1 7.8600000 -0.0555167 2 0.7387000 1.0115982 P 1 1 0.2081000 1.0000000 POTASSIUM S 3 1 3.0720000 -0.3083067 2 0.6752000 0.7820711 3 0.2545000 0.4142883 S 4 1 3.0720000 0.1894087 2 0.6752000 -0.5472332 3 0.2545000 -0.7576458 4 0.0529000 0.9952157 S 1 1 0.0209000 1.0000000 P 3 1 8.2330000 -0.0419919 2 0.9526000 0.5776819 3 0.3013000 0.5234611 P 1 1 0.0376000 1.0000000 P 1 1 0.0140000 1.0000000 CALCIUM S 3 1 3.4840000 -0.3337370 2 0.8551000 0.7589831 3 0.3192000 0.4606109 S 4 1 3.4840000 0.2606030 2 0.8551000 -0.6839150 3 0.3192000 -1.1987807 4 0.1447000 1.0251221 S 1 1 0.0350000 1.0000000 P 3 1 9.4200000 -0.0436943 2 1.1500000 0.6034747 3 0.3688000 0.4961107 P 1 1 0.0705000 1.0000000 P 1 1 0.0263000 1.0000000 SCANDIUM S 3 1 3.7170000 -0.3926292 2 1.0970000 0.7147339 3 0.4164000 0.5509400 S 4 1 3.7170000 0.2197446 2 1.0970000 -0.4546067 3 0.4164000 -0.6938181 4 0.0761000 1.1260172 S 1 1 0.0284000 1.0000000 P 3 1 10.4000000 -0.0492615 2 1.3110000 0.6071965 3 0.4266000 0.4917582 P 1 1 0.0470000 1.0000000 P 1 1 0.0140000 1.0000000 D 4 1 15.1300000 0.0379291 2 4.2050000 0.1738360 3 1.3030000 0.4268057 4 0.3680000 0.6238539 D 1 1 0.0812000 1.0000000 TITANIUM S 3 1 4.3720000 -0.3637098 2 1.0980000 0.8184533 3 0.4178000 0.4184526 S 4 1 4.3720000 0.2049027 2 1.0980000 -0.5575413 3 0.4178000 -0.5893652 4 0.0872000 1.1451661 S 1 1 0.0314000 1.0000000 P 3 1 12.5200000 -0.0456908 2 1.4910000 0.6203313 3 0.4859000 0.4765329 P 1 1 0.0530000 1.0000000 P 1 1 0.0160000 1.0000000 D 4 1 20.2100000 0.0341682 2 5.4950000 0.1710006 3 1.6990000 0.4405849 4 0.4840000 0.6114246 D 1 1 0.1157000 1.0000000 VANADIUM S 3 1 4.5900000 -0.4277302 2 1.4930000 0.7069691 3 0.5570000 0.5895813 S 4 1 4.5900000 0.2501081 2 1.4930000 -0.4697777 3 0.5570000 -0.7129415 4 0.0975000 1.1006569 S 1 1 0.0342000 1.0000000 P 3 1 13.7600000 -0.0482312 2 1.7120000 0.6141161 3 0.5587000 0.4838342 P 1 1 0.0590000 1.0000000 P 1 1 0.0180000 1.0000000 D 4 1 25.7000000 0.0331033 2 6.5300000 0.1795753 3 2.0780000 0.4373062 4 0.6243000 0.5984860 D 1 1 0.1542000 1.0000000 CHROMIUM S 3 1 5.3610000 -0.3805689 2 1.4490000 0.7795625 3 0.5496000 0.4730777 S 4 1 5.3610000 0.2203111 2 1.4490000 -0.5423391 3 0.5496000 -0.6047716 4 0.1052000 1.1136657 S 1 1 0.0364000 1.0000000 P 3 1 16.4200000 -0.0461397 2 1.9140000 0.6109965 3 0.6241000 0.4859635 P 1 1 0.0630000 1.0000000 P 1 1 0.0190000 1.0000000 D 4 1 28.9500000 0.0337787 2 7.7080000 0.1780345 3 2.4950000 0.4370008 4 0.7655000 0.5941795 D 1 1 0.1889000 1.0000000 MANGANESE S 3 1 5.9140000 -0.3764508 2 1.6050000 0.7724789 3 0.6260000 0.4769346 S 4 1 5.9140000 0.2119966 2 1.6050000 -0.5199472 3 0.6260000 -0.5857681 4 0.1115000 1.1003964 S 1 1 0.0380000 1.0000000 P 3 1 18.2000000 -0.0447901 2 2.1410000 0.6260311 3 0.7009000 0.4696329 P 1 1 0.0690000 1.0000000 P 1 1 0.0210000 1.0000000 D 4 1 32.2700000 0.0341580 2 8.8750000 0.1761105 3 2.8900000 0.4394298 4 0.8761000 0.5943271 D 1 1 0.2120000 1.0000000 IRON S 3 1 6.4220000 -0.3927882 2 1.8260000 0.7712643 3 0.7135000 0.4920228 S 4 1 6.4220000 0.1786877 2 1.8260000 -0.4194032 3 0.7135000 -0.4568185 4 0.1021000 1.1035048 S 1 1 0.0363000 1.0000000 P 3 1 19.4800000 -0.0470282 2 2.3890000 0.6248841 3 0.7795000 0.4722542 P 1 1 0.0740000 1.0000000 P 1 1 0.0220000 1.0000000 D 4 1 37.0800000 0.0329000 2 10.1000000 0.1787418 3 3.2200000 0.4487657 4 0.9628000 0.5876361 D 1 1 0.2262000 1.0000000 COBALT S 3 1 7.1760000 -0.3856734 2 2.0090000 0.7453116 3 0.8055000 0.5091819 S 4 1 7.1760000 0.1736161 2 2.0090000 -0.3970442 3 0.8055000 -0.4630622 4 0.1070000 1.0899654 S 1 1 0.0375000 1.0000000 P 3 1 21.3900000 -0.0480413 2 2.6500000 0.6222337 3 0.8619000 0.4758042 P 1 1 0.0800000 1.0000000 P 1 1 0.0230000 1.0000000 D 4 1 39.2500000 0.0361541 2 10.7800000 0.1896744 3 3.4960000 0.4524981 4 1.0660000 0.5710427 D 1 1 0.2606000 1.0000000 NICKEL S 3 1 7.6200000 -0.4082550 2 2.2940000 0.7455308 3 0.8760000 0.5325721 S 4 1 7.6200000 0.1872591 2 2.2940000 -0.3966964 3 0.8760000 -0.4954003 4 0.1153000 1.0844343 S 1 1 0.0396000 1.0000000 P 3 1 23.6600000 -0.0481558 2 2.8930000 0.6258473 3 0.9435000 0.4715158 P 1 1 0.0840000 1.0000000 P 1 1 0.0240000 1.0000000 D 4 1 42.7200000 0.0372699 2 11.7600000 0.1956103 3 3.8170000 0.4561273 4 1.1690000 0.5621587 D 1 1 0.2836000 1.0000000 COPPER S 3 1 8.1760000 -0.4210260 2 2.5680000 0.7385924 3 0.9587000 0.5525692 S 4 1 8.1760000 0.1787665 2 2.5680000 -0.3592273 3 0.9587000 -0.4704825 4 0.1153000 1.0807407 S 1 1 0.0396000 1.0000000 P 3 1 25.6300000 -0.0489173 2 3.1660000 0.6272854 3 1.0230000 0.4716188 P 1 1 0.0860000 1.0000000 P 1 1 0.0240000 1.0000000 D 4 1 41.3400000 0.0465424 2 11.4200000 0.2227824 3 3.8390000 0.4539059 4 1.2300000 0.5314769 D 1 1 0.3102000 1.0000000 ZINC S 2 1 0.7997000 -0.6486112 2 0.1752000 1.3138291 S 1 1 0.0556000 1.0000000 P 1 1 0.1202000 1.0000000 P 1 1 0.0351000 1.0000000 D 4 1 68.8500000 0.0258532 2 18.3200000 0.1651195 3 5.9220000 0.4468212 4 1.9270000 0.5831080 D 1 1 0.5528000 1.0000000 GALLIUM S 2 1 0.8306000 -1.6759436 2 0.3392000 1.9877108 S 1 1 0.0918000 1.0000000 P 2 1 1.6750000 -0.0856107 2 0.2030000 1.0226850 P 1 1 0.0579000 1.0000000 GERMANIUM S 2 1 0.8935000 -2.1756591 2 0.4424000 2.4493467 S 1 1 0.1162000 1.0000000 P 2 1 1.8770000 -0.1006779 2 0.2623000 1.0306256 P 1 1 0.0798000 1.0000000 ARSENIC S 2 1 0.9635000 -2.6709549 2 0.5427000 2.9387892 S 1 1 0.1407000 1.0000000 P 2 1 2.0840000 -0.1137100 2 0.3224000 1.0380266 P 1 1 0.1020000 1.0000000 SELENIUM S 2 1 1.0330000 -3.3224095 2 0.6521000 3.6003462 S 1 1 0.1660000 1.0000000 P 2 1 2.3660000 -0.1185522 2 0.3833000 1.0414320 P 1 1 0.1186000 1.0000000 BROMINE S 2 1 1.1590000 -3.0378769 2 0.7107000 3.3703735 S 1 1 0.1905000 1.0000000 P 2 1 2.6910000 -0.1189800 2 0.4446000 1.0424471 P 1 1 0.1377000 1.0000000 KRYPTON S 2 1 1.2270000 -4.0317198 2 0.8457000 4.3554125 S 1 1 0.2167000 1.0000000 P 2 1 2.9200000 -0.1330685 2 0.5169000 1.0502807 P 1 1 0.1614000 1.0000000 RUBIDIUM S 3 1 1.4570000 -1.0617406 2 0.9400000 1.1722125 3 0.2706000 0.7437008 S 4 1 1.4570000 0.5052174 2 0.9400000 -0.5718404 3 0.2706000 -0.6835308 4 0.0366000 1.1136477 S 1 1 0.0155000 1.0000000 P 3 1 3.3000000 -0.0729417 2 0.5985000 0.6321782 3 0.2067000 0.4707426 P 2 1 0.1947000 -0.1250552 2 0.0318000 1.0438206 P 1 1 0.0124000 1.0000000 STRONTIUM S 3 1 1.6480000 -0.9519879 2 1.0030000 1.0869857 3 0.3106000 0.7203160 S 4 1 1.6480000 0.7914337 2 1.0030000 -0.9434046 3 0.3106000 -1.3043063 4 0.1099000 0.9046869 S 1 1 0.0292000 1.0000000 P 3 1 3.5520000 -0.0886461 2 0.6975000 0.6661857 3 0.2480000 0.4390705 P 2 1 0.2735000 -0.1787470 2 0.0570000 1.0766134 P 1 1 0.0222000 1.0000000 YTTRIUM S 3 1 1.7510000 -1.1617905 2 1.1430000 1.2958877 3 0.3581000 0.7115125 S 4 1 1.7510000 0.9683123 2 1.1430000 -1.1346367 3 0.3581000 -1.1914054 4 0.1058000 0.9281063 S 1 1 0.0318000 1.0000000 P 3 1 3.8840000 -0.0820601 2 0.7660000 0.6756413 3 0.2890000 0.4195482 P 2 1 0.2896000 -0.1501080 2 0.0629000 1.0686926 P 1 1 0.0223000 1.0000000 D 3 1 1.5230000 0.1074843 2 0.5634000 0.4563954 3 0.1834000 0.6039855 D 1 1 0.0569000 1.0000000 ZIRCONIUM S 3 1 1.9760000 -0.9206745 2 1.1540000 1.0929033 3 0.3910000 0.6795621 S 4 1 1.9760000 0.7506060 2 1.1540000 -0.9810826 3 0.3910000 -1.0225151 4 0.1001000 1.0860038 S 1 1 0.0334000 1.0000000 P 3 1 4.1920000 -0.0942554 2 0.8764000 0.6783675 3 0.3263000 0.4246618 P 2 1 0.2972000 -0.1527401 2 0.0724000 1.0777185 P 1 1 0.0243000 1.0000000 D 3 1 2.2690000 0.0599741 2 0.7855000 0.4734158 3 0.2615000 0.6117178 D 1 1 0.0802000 1.0000000 NIOBIUM S 3 1 2.1820000 -0.8846144 2 1.2090000 1.1033775 3 0.4165000 0.6298776 S 4 1 2.1820000 0.7790287 2 1.2090000 -1.0752788 3 0.4165000 -1.1506014 4 0.1454000 0.9969155 S 1 1 0.0392000 1.0000000 P 3 1 4.5190000 -0.0817303 2 0.9406000 0.6995115 3 0.3492000 0.3980996 P 2 1 0.4106000 -0.1212176 2 0.0752000 1.0480477 P 1 1 0.0247000 1.0000000 D 3 1 3.4660000 0.0315983 2 0.9938000 0.4834306 3 0.3350000 0.6164893 D 1 1 0.1024000 1.0000000 MOLYBDENUM S 3 1 2.3610000 -0.9121760 2 1.3090000 1.1477453 3 0.4500000 0.6097109 S 4 1 2.3610000 0.8139259 2 1.3090000 -1.1360084 3 0.4500000 -1.1611592 4 0.1681000 1.0064786 S 1 1 0.0423000 1.0000000 P 3 1 4.8950000 -0.0908258 2 1.0440000 0.7042899 3 0.3877000 0.3973179 P 2 1 0.4995000 -0.1081945 2 0.0780000 1.0368093 P 1 1 0.0247000 1.0000000 D 3 1 2.9930000 0.0527063 2 1.0630000 0.5003907 3 0.3721000 0.5794024 D 1 1 0.1178000 1.0000000 TECHNETIUM S 3 1 2.3420000 -1.4911782 2 1.6340000 1.6749043 3 0.5094000 0.6573006 S 4 1 2.3420000 1.3523997 2 1.6340000 -1.6216301 3 0.5094000 -1.1463770 4 0.1706000 0.9859190 S 1 1 0.0435000 1.0000000 P 3 1 5.2780000 -0.0995419 2 1.1560000 0.7081544 3 0.4302000 0.3973571 P 2 1 0.4767000 -0.0973127 2 0.0895000 1.0404862 P 1 1 0.0246000 1.0000000 D 3 1 4.6320000 0.0268724 2 1.2790000 0.5073089 3 0.4425000 0.5911381 D 1 1 0.1364000 1.0000000 RUTHENIUM S 3 1 2.5650000 -1.0431056 2 1.5080000 1.3314786 3 0.5129000 0.5613065 S 4 1 2.5650000 0.8770128 2 1.5080000 -1.2634660 3 0.5129000 -0.8384987 4 0.1362000 1.0637773 S 1 1 0.0417000 1.0000000 P 3 1 4.8590000 -0.0945755 2 1.2190000 0.7434798 3 0.4413000 0.3668144 P 2 1 0.5725000 -0.0880864 2 0.0830000 1.0283970 P 1 1 0.0250000 1.0000000 D 3 1 4.1950000 0.0485729 2 1.3770000 0.5105223 3 0.4828000 0.5730028 D 1 1 0.1501000 1.0000000 RHODIUM S 3 1 2.6460000 -1.3554084 2 1.7510000 1.6112233 3 0.5713000 0.5893814 S 4 1 2.6460000 1.1472137 2 1.7510000 -1.4943525 3 0.5713000 -0.8589704 4 0.1438000 1.0297241 S 1 1 0.0428000 1.0000000 P 3 1 5.4400000 -0.0987699 2 1.3290000 0.7433595 3 0.4845000 0.3668462 P 2 1 0.6595000 -0.0838056 2 0.0869000 1.0244841 P 1 1 0.0257000 1.0000000 D 3 1 3.6690000 0.0760059 2 1.4230000 0.5158852 3 0.5091000 0.5436585 D 1 1 0.1610000 1.0000000 PALLADIUM S 3 1 2.7870000 -1.6102393 2 1.9650000 1.8489842 3 0.6243000 0.6037492 S 4 1 2.7870000 1.3540775 2 1.9650000 -1.6780848 3 0.6243000 -0.8559381 4 0.1496000 1.0200299 S 1 1 0.0436000 1.0000000 P 3 1 5.9990000 -0.1034910 2 1.4430000 0.7456952 3 0.5264000 0.3656494 P 2 1 0.7368000 0.0763285 2 0.0899000 0.9740065 P 1 1 0.0262000 1.0000000 D 3 1 6.0910000 0.0376146 2 1.7190000 0.5200479 3 0.6056000 0.5706071 D 1 1 0.1883000 1.0000000 SILVER S 3 1 2.9500000 -1.7910564 2 2.1490000 2.0244570 3 0.6684000 0.6072839 S 4 1 2.9500000 1.0141125 2 2.1490000 -1.2413971 3 0.6684000 -0.4901427 4 0.0997000 1.1128375 S 1 1 0.0347000 1.0000000 P 3 1 6.5530000 -0.1079117 2 1.5650000 0.7403645 3 0.5748000 0.3721008 P 2 1 0.9085000 -0.0418371 2 0.0833000 1.0087586 P 1 1 0.0252000 1.0000000 D 3 1 3.3910000 0.1396938 2 1.5990000 0.4744421 3 0.6282000 0.5156311 D 1 1 0.2108000 1.0000000 CADMIUM S 2 1 0.5095000 -1.2713002 2 0.1924000 1.8002112 S 1 1 0.0544000 1.0000000 P 2 1 0.8270000 -0.1083020 2 0.1287000 1.0367049 P 1 1 0.0405000 1.0000000 D 3 1 5.1480000 0.0703071 2 1.9660000 0.5138427 3 0.7360000 0.5416758 D 1 1 0.2479000 1.0000000 INDIUM S 2 1 0.4915000 -4.2418681 2 0.3404000 4.4784826 S 1 1 0.0774000 1.0000000 P 2 1 0.9755000 -0.1226473 2 0.1550000 1.0417571 P 1 1 0.0474000 1.0000000 TIN S 2 1 0.5418000 -4.2089644 2 0.3784000 4.5198368 S 1 1 0.0926000 1.0000000 P 2 1 1.0470000 -0.1417678 2 0.1932000 1.0554488 P 1 1 0.0630000 1.0000000 ANTIMONY S 2 1 0.5863000 -4.7537662 2 0.4293000 5.1096593 S 1 1 0.1078000 1.0000000 P 2 1 1.1110000 -0.1811707 2 0.2365000 1.0791649 P 1 1 0.0800000 1.0000000 TELLURIUM S 2 1 0.6938000 -2.4115013 2 0.4038000 2.9179976 S 1 1 0.1165000 1.0000000 P 2 1 1.2310000 -0.1923340 2 0.2756000 1.0876382 P 1 1 0.0911000 1.0000000 IODINE S 2 1 0.7242000 -2.9731048 2 0.4653000 3.4827643 S 1 1 0.1336000 1.0000000 P 2 1 1.2900000 -0.2092377 2 0.3180000 1.1035347 P 1 1 0.1053000 1.0000000 XENON S 2 1 0.7646000 -3.6543172 2 0.5322000 4.1674919 S 1 1 0.1491000 1.0000000 P 2 1 1.2110000 -0.2616924 2 0.3808000 1.1570355 P 1 1 0.1259000 1.0000000 CESIUM S 3 1 0.8709000 -1.1604798 2 0.5393000 1.4198515 3 0.1724000 0.5872905 S 4 1 0.8709000 0.8237727 2 0.5393000 -1.0709181 3 0.1724000 -0.9085122 4 0.0393000 1.0774049 S 1 1 0.0151000 1.0000000 P 3 1 1.4680000 -0.1321033 2 0.4134000 0.6572410 3 0.1536000 0.4756456 P 2 1 0.1458000 -0.1680556 2 0.0279000 1.0665746 P 1 1 0.0113000 1.0000000 BARIUM S 3 1 0.8699000 -2.2549747 2 0.6676000 2.5145786 3 0.1982000 0.5775184 S 4 1 0.8699000 2.0391383 2 0.6676000 -2.3717712 3 0.1982000 -1.2758006 4 0.0823000 1.1703346 S 1 1 0.0231000 1.0000000 P 3 1 1.6050000 -0.1626403 2 0.4790000 0.6971289 3 0.1818000 0.4505107 P 2 1 0.1804000 -0.2642537 2 0.0476000 1.1347212 P 1 1 0.0192000 1.0000000 LANTHANUM S 3 1 0.9167000 -3.0240751 2 0.7427000 3.2971476 3 0.2237000 0.5513542 S 4 1 0.9167000 2.6910243 2 0.7427000 -3.0474363 3 0.2237000 -1.1030211 4 0.0792000 1.1941863 S 1 1 0.0239000 1.0000000 P 3 1 1.5540000 -0.1817168 2 0.5622000 0.6632226 3 0.2239000 0.5029782 P 2 1 0.2125000 -0.1968810 2 0.0483000 1.0907542 P 1 1 0.0179000 1.0000000 D 2 1 0.4524000 0.4468051 2 0.1602000 0.6543493 D 1 1 0.0531000 1.0000000 HAFNIUM S 3 1 1.9500000 -1.2260850 2 1.1830000 1.5695074 3 0.3897000 0.4933412 S 4 1 1.9500000 1.0778382 2 1.1830000 -1.5010862 3 0.3897000 -1.1982175 4 0.1656000 1.2290296 S 1 1 0.0424000 1.0000000 P 3 1 1.9720000 -0.6323467 2 1.3540000 1.0465162 3 0.4134000 0.5801670 P 2 1 0.3427000 -0.1739178 2 0.0804000 1.0841644 P 1 1 0.0274000 1.0000000 D 2 1 0.8226000 0.4490405 2 0.2585000 0.6723891 D 1 1 0.0762000 1.0000000 TANTALUM S 3 1 2.0440000 -1.3104779 2 1.2670000 1.6579925 3 0.4157000 0.4848337 S 4 1 2.0440000 1.1897315 2 1.2670000 -1.6650462 3 0.4157000 -1.0563335 4 0.1671000 1.1840652 S 1 1 0.0482000 1.0000000 P 3 1 2.5650000 -0.2917238 2 1.2290000 0.7570649 3 0.4244000 0.5240081 P 2 1 0.4360000 -0.1513014 2 0.0840000 1.0613123 P 1 1 0.0280000 1.0000000 D 2 1 0.8948000 0.4731072 2 0.2989000 0.6399200 D 1 1 0.0935000 1.0000000 TUNGSTEN S 3 1 2.1370000 -1.3916151 2 1.3470000 1.7510261 3 0.4366000 0.4694647 S 4 1 2.1370000 1.2985088 2 1.3470000 -1.8102429 3 0.4366000 -1.0844531 4 0.1883000 1.2580618 S 1 1 0.0518000 1.0000000 P 3 1 3.0050000 -0.2405563 2 1.2280000 0.7364092 3 0.4415000 0.4881487 P 2 1 0.4010000 -0.1497499 2 0.0900000 1.0707463 P 1 1 0.0280000 1.0000000 D 2 1 0.9519000 0.4985265 2 0.3270000 0.6111110 D 1 1 0.1054000 1.0000000 RHENIUM S 3 1 2.1850000 -1.6223730 2 1.4510000 1.9938647 3 0.4585000 0.4531166 S 4 1 2.1850000 1.5459752 2 1.4510000 -2.0758927 3 0.4585000 -1.1922396 4 0.2314000 1.2272864 S 1 1 0.0566000 1.0000000 P 3 1 3.3580000 -0.2318667 2 1.2710000 0.7458683 3 0.4644000 0.4632686 P 2 1 0.4960000 -0.1311370 2 0.0890000 1.0503671 P 1 1 0.0280000 1.0000000 D 2 1 1.1160000 0.4689888 2 0.4267000 0.6209591 D 1 1 0.1378000 1.0000000 OSMIUM S 3 1 2.2220000 -1.6538036 2 1.4960000 2.0670297 3 0.4774000 0.4232017 S 4 1 2.2220000 1.6046968 2 1.4960000 -2.2120386 3 0.4774000 -1.1301209 4 0.2437000 1.2654553 S 1 1 0.0583000 1.0000000 P 3 1 2.5180000 -0.4177345 2 1.4600000 0.9434947 3 0.4923000 0.4672976 P 2 1 0.5100000 -0.1490279 2 0.0980000 1.0603616 P 1 1 0.0290000 1.0000000 D 2 1 1.1830000 0.4838470 2 0.4492000 0.6079573 D 1 1 0.1463000 1.0000000 IRIDIUM S 3 1 2.3500000 -1.6784642 2 1.5820000 2.0952553 3 0.5018000 0.4162934 S 4 1 2.3500000 1.6464467 2 1.5820000 -2.2748150 3 0.5018000 -1.0494357 4 0.2500000 1.2167791 S 1 1 0.0598000 1.0000000 P 3 1 2.7920000 -0.3889212 2 1.5410000 0.9077516 3 0.5285000 0.4691443 P 2 1 0.5100000 -0.1170669 2 0.0980000 1.0489002 P 1 1 0.0290000 1.0000000 D 2 1 1.2400000 0.5087022 2 0.4647000 0.5862102 D 1 1 0.1529000 1.0000000 PLATINUM S 3 1 2.5470000 -1.4739175 2 1.6140000 1.9115719 3 0.5167000 0.3922319 S 4 1 2.5470000 1.4388166 2 1.6140000 -2.0911821 3 0.5167000 -1.0921315 4 0.2651000 1.3426596 S 1 1 0.0580000 1.0000000 P 3 1 2.9110000 -0.5247438 2 1.8360000 0.9671884 3 0.5982000 0.5438632 P 2 1 0.6048000 -0.1061438 2 0.0996000 1.0383102 P 1 1 0.0290000 1.0000000 D 2 1 1.2430000 0.5598150 2 0.4271000 0.5511090 D 1 1 0.1370000 1.0000000 GOLD S 3 1 2.8090000 -1.2021556 2 1.5950000 1.6741578 3 0.5327000 0.3526593 S 4 1 2.8090000 1.1608481 2 1.5950000 -1.8642846 3 0.5327000 -1.0356230 4 0.2826000 1.3064399 S 1 1 0.0598000 1.0000000 P 3 1 3.6840000 -0.2802681 2 1.6660000 0.7818398 3 0.5989000 0.4804776 P 2 1 0.6838000 -0.0952078 2 0.0977000 1.0299147 P 1 1 0.0279000 1.0000000 D 2 1 1.2870000 0.5844273 2 0.4335000 0.5298161 D 1 1 0.1396000 1.0000000 LEAD S 2 1 0.5135000 -4.3675036 2 0.3756000 4.8504656 S 1 1 0.0944000 1.0000000 P 2 1 0.8748000 -0.1793128 2 0.1843000 1.0776505 P 1 1 0.0598000 1.0000000 BISMUTH S 2 1 0.5744000 -3.2278875 2 0.3851000 3.7637689 S 1 1 0.1050000 1.0000000 P 2 1 0.9105000 -0.2164189 2 0.2194000 1.1041867 P 1 1 0.0745000 1.0000000 URANIUM S 4 1 2.4440000 0.2802780 2 1.4330000 -1.3231100 3 0.6677000 1.3949990 4 0.2556000 0.4531230 S 5 1 2.4440000 -0.0837540 2 1.4330000 0.6082360 3 0.6677000 -0.8184330 4 0.2556000 -0.9057530 5 0.1200000 1.2340200 S 1 1 0.0400000 1.0000000 P 3 1 1.1380000 -0.5581500 2 0.6874000 0.9701720 3 0.2506000 0.5419030 P 4 1 1.1380000 0.2257630 2 0.6874000 -0.4204690 3 0.2506000 -0.5459030 4 0.1200000 0.7429360 P 1 1 0.0400000 1.0000000 D 1 1 0.3826000 1.0000000 D 1 1 0.1473000 1.0000000 F 2 1 4.1130000 0.2189930 2 1.6970000 0.4595390 F 2 1 0.6774000 0.4216990 2 0.2510000 0.1790660 NEPTUNIUM S 4 1 2.3780000 0.5719500 2 1.5750000 -1.9571550 3 0.8950000 1.4731800 4 0.3180000 0.7126170 S 5 1 2.3780000 -0.2204320 2 1.5750000 0.9324950 3 0.8950000 -0.8246300 4 0.3180000 -0.9022650 5 0.1130000 1.1030570 S 1 1 0.0400000 1.0000000 P 3 1 1.3050000 -0.4680230 2 0.7210000 0.8473720 3 0.2690000 0.5628310 P 4 1 1.3050000 0.1995460 2 0.7210000 -0.3949300 3 0.2690000 -0.4360310 4 0.1000000 0.7862530 P 1 1 0.0374000 1.0000000 D 1 1 0.3960000 1.0000000 D 1 1 0.1500000 1.0000000 F 2 1 4.7910000 0.1853610 2 1.9830000 0.4568540 F 2 1 0.7890000 0.4369420 2 0.2900000 0.1981980 PLUTONIUM S 5 1 11.5600000 -0.0364860 2 2.4870000 1.6156990 3 1.7990000 -3.6388560 4 1.1760000 2.0314710 5 0.3590000 0.8533040 S 6 1 11.5600000 0.0175310 2 2.4870000 -0.7027910 3 1.7990000 1.7339680 4 1.1760000 -1.0902960 5 0.3590000 -0.9450600 6 0.1130000 1.1062660 S 1 1 0.0400000 1.0000000 P 4 1 2.5800000 0.2005000 2 1.6220000 -0.5912260 3 0.7482000 0.7974730 4 0.2793000 0.5635550 P 5 1 2.5800000 -0.0697090 2 1.6220000 0.2196110 3 0.7482000 -0.3575470 4 0.2793000 -0.4281660 5 0.1000000 0.7932680 P 1 1 0.0370000 1.0000000 D 1 1 0.4090000 1.0000000 D 1 1 0.1520000 1.0000000 F 2 1 4.8570000 0.2066870 2 2.0310000 0.4696250 F 2 1 0.8150000 0.4212150 2 0.3020000 0.1725220 $END ! Elements References ! -------- ---------- ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985). ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). ! $ECP NA-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 175.5502590 -47.4902024 2 35.0516791 -17.2283007 2 7.9060270 -6.0637782 2 2.3365719 -0.7299393 2 0.7799867 5 ----- s-d potential ----- 3.0000000 0 243.3605846 36.2847626 1 41.5764759 72.9304880 2 13.2649167 23.8401151 2 3.6797165 6.0123861 2 0.9764209 6 ----- p-d potential ----- 5.0000000 0 1257.2650682 117.4495683 1 189.6248810 423.3986704 2 54.5247759 109.3247297 2 13.7449955 31.3701656 2 3.6813579 7.1241813 2 0.9461106 MG-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 237.5484804 -55.8993968 2 47.7520367 -20.1391957 2 10.7837852 -7.0679107 2 3.1992124 -0.8133109 2 1.0636953 5 ----- s-d potential ----- 3.0000000 0 348.3008631 44.0075660 1 59.4680133 107.3861344 2 19.0767582 35.8289088 2 5.2965613 10.1143435 2 1.3867373 6 ----- p-d potential ----- 5.0000000 0 1256.8739085 117.1053672 1 189.8608839 420.5972073 2 54.6949631 107.6122959 2 13.8990137 29.1002576 2 3.9597181 7.0875570 2 1.2552787 AL-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 304.7291926 -63.8079837 2 61.5299768 -22.8972174 2 13.9259006 -8.0063232 2 4.1463626 -0.8829345 2 1.3715443 5 ----- s-d potential ----- 3.0000000 0 467.8437756 50.9705682 1 79.3992216 143.8716460 2 25.4035967 48.0055753 2 6.9954696 14.0114180 2 1.7860129 6 ----- p-d potential ----- 5.0000000 0 776.2717190 93.0595424 1 118.4992254 266.7686329 2 34.4107276 70.0725805 2 8.7859563 17.2290839 2 2.3406228 0.7105331 2 0.7398386 SI-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 505.3137693 -84.9236087 2 103.2221026 -30.3299410 2 23.4569248 -12.1049046 2 6.7505693 -1.8945408 2 2.1603140 5 ----- s-d potential ----- 3.0000000 0 689.4910719 60.5206833 1 114.1728510 201.3086137 2 35.7424336 65.9399745 2 9.4529586 19.0300789 2 2.2543590 6 ----- p-d potential ----- 5.0000000 0 88.9379355 6.6413817 1 76.7773538 247.5972416 2 56.1480987 129.3715380 2 21.1874014 47.4617107 2 6.8277276 11.7376574 2 2.1001192 P-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 462.1211423 -79.4864658 2 93.6863701 -28.3668251 2 21.2349094 -9.8577589 2 6.3388415 -1.0163783 2 2.0620684 5 ----- s-d potential ----- 3.0000000 0 78.0831823 12.9104154 1 58.9576810 150.0250298 2 36.0571255 71.7083146 2 11.2464453 23.0397012 2 2.6757561 6 ----- p-d potential ----- 5.0000000 0 75.1617880 6.3446507 1 57.4544041 198.5585104 2 47.9481748 111.1470820 2 18.4588360 40.3944144 2 5.9414190 6.4483233 2 1.8487507 S-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 532.6685222 -85.3593846 2 108.1342248 -30.4513290 2 24.5697664 -10.3745886 2 7.3702438 -0.9899295 2 2.3712569 5 ----- s-d potential ----- 3.0000000 0 106.3176781 10.6284036 1 100.8245833 223.6360469 2 53.5858472 93.6460845 2 15.3706332 28.7609065 2 3.1778402 6 ----- p-d potential ----- 5.0000000 0 101.9709185 6.0969842 1 93.2808973 285.4425500 2 65.1431772 147.1448413 2 24.6347440 53.6569778 2 7.8120535 8.9249559 2 2.3112730 CL-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 94.8130000 66.2729170 2 165.6440000 -28.9685950 2 30.8317000 -12.8663370 2 10.5841000 -1.7102170 2 3.7704000 5 ----- s-d potential ----- 3.0000000 0 128.8391000 12.8528510 1 120.3786000 275.6723980 2 63.5622000 115.6777120 2 18.0695000 35.0606090 2 3.8142000 6 ----- p-d potential ----- 5.0000000 0 216.5263000 7.4794860 1 46.5723000 613.0320000 2 147.4685000 280.8006850 2 48.9869000 107.8788240 2 13.2096000 15.3439560 2 3.1831000 AR-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 711.5242175 -99.0606669 2 144.6708689 -35.2711767 2 32.9246992 -11.8151947 2 9.9103877 -1.0453382 2 3.1328926 5 ----- s-d potential ----- 3.0000000 0 152.8553033 11.2465621 1 82.1424792 250.7412812 2 83.7154800 139.1606543 2 23.8557161 41.2897981 2 4.3128823 6 ----- p-d potential ----- 5.0000000 0 212.5573747 5.2787358 1 266.4884712 631.7135166 2 139.9222477 305.1649809 2 50.1097659 106.4807615 2 14.5537276 17.0215765 2 3.4828623 K-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 1067.1081575 -124.3469306 2 218.4185142 -43.9937468 2 50.0433502 -16.5946158 2 14.9374500 -1.8728686 2 5.0996937 3 ----- s-d potential ----- 3.0000000 0 16.5503988 10.4828609 1 19.1641591 45.4561569 2 4.8910684 5 ----- p-d potential ----- 5.0000000 0 95.3645855 5.5748307 1 119.1209062 309.6493189 2 57.0795815 125.5951809 2 17.4450910 23.1977649 2 4.4636131 CA-ECP GEN 10 2 5 ----- d potential ----- -10.0000000 1 1270.4543808 -136.3684190 2 260.2495057 -48.3403600 2 59.7068501 -18.5141902 2 17.6818150 -2.2114740 2 5.9668207 3 ----- s-d potential ----- 3.0000000 0 18.6029912 11.7228027 1 21.4138971 54.2117561 2 5.6851879 5 ----- p-d potential ----- 5.0000000 0 134.7687233 5.1639340 1 181.8458004 442.8686022 2 80.9240132 175.0255989 2 23.3806993 28.8217434 2 5.1868564 SC-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 237.3166528 -48.9695553 2 42.6489004 -8.7066044 2 10.6211229 5 ----- s-d potential ----- 3.0000000 0 69.2552324 17.0584559 1 58.8953416 167.9595412 2 27.2637459 179.8382113 2 5.4737304 -121.1523144 2 5.1523607 6 ----- p-d potential ----- 5.0000000 0 77.2512970 6.1088195 1 44.4527155 192.9384914 2 53.6854752 127.2274755 2 18.9421170 68.0945974 2 4.7970573 -41.6469108 2 4.4142925 TI-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 265.3263909 -51.8427816 2 47.7687815 -9.1429145 2 11.8903334 5 ----- s-d potential ----- 3.0000000 0 81.4730696 19.4825579 1 72.6496724 207.3349279 2 31.8128213 235.6744501 2 6.1664468 -166.8784387 2 5.8268347 5 ----- p-d potential ----- 5.0000000 0 50.2966943 5.5348822 1 63.5089754 177.8419384 2 26.0996084 107.4207153 2 5.6022573 -71.9065902 2 5.2171069 V-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 296.4487582 -54.8909808 2 53.5015052 -9.7010586 2 13.3204510 5 ----- s-d potential ----- 3.0000000 0 93.2193654 22.5345689 1 71.1029567 216.5634009 2 33.8766993 252.6822538 2 6.8691200 -176.2671654 2 6.4804722 5 ----- p-d potential ----- 5.0000000 0 52.0953977 5.7003555 1 65.6778411 182.9054274 2 27.4703764 117.2756226 2 6.2352020 -78.5829134 2 5.8139909 CR-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 329.2720539 -57.9409398 2 59.5487597 -10.2623285 2 14.8265966 5 ----- s-d potential ----- 3.0000000 0 100.0260653 25.2534599 1 67.8468124 210.6472366 2 34.6771006 235.2819587 2 7.6757005 -152.5343461 2 7.2077427 5 ----- p-d potential ----- 5.0000000 0 47.9723321 5.6390266 1 59.6224873 164.8362198 2 26.0432600 106.0168018 2 6.5582692 -69.8585468 2 6.1268236 MN-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 357.3914469 -60.2990287 2 64.6477389 -10.4217834 2 16.0960833 5 ----- s-d potential ----- 3.0000000 0 107.4127215 16.2591819 1 111.4958973 276.9373928 2 46.5568346 241.3174342 2 8.3688135 -146.4635329 2 7.7237489 5 ----- p-d potential ----- 5.0000000 0 80.0415103 5.7589756 1 105.6043646 285.2918654 2 40.8300466 143.4222647 2 8.0098457 -88.7031851 2 7.3390928 FE-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 392.6149787 -63.2667518 2 71.1756979 -10.9613338 2 17.7320281 5 ----- s-d potential ----- 3.0000000 0 126.0571895 18.1729137 1 138.1264251 339.1231164 2 54.2098858 317.1068012 2 9.2837966 -207.3421649 2 8.6289082 5 ----- p-d potential ----- 5.0000000 0 83.1759490 5.9535930 1 106.0559938 294.2665527 2 42.8284937 154.4244635 2 8.7701805 -95.3164249 2 8.0397818 CO-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 434.1076104 -66.7240276 2 78.8402758 -11.7192243 2 19.6037749 4 ----- s-d potential ----- 3.0000000 0 151.2307582 20.1553110 1 169.6790026 413.3762244 2 64.9909423 133.8727705 2 12.5076287 4 ----- p-d potential ----- 5.0000000 0 92.7319924 6.1892353 1 121.1910183 326.3215919 2 48.6265909 73.8788970 2 11.9966971 NI-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 469.9324331 -69.4084805 2 85.4236411 -12.0951020 2 21.2674984 4 ----- s-d potential ----- 3.0000000 0 162.1686097 22.0253618 1 176.5333232 443.0181088 2 68.9562010 145.5696411 2 13.5792838 4 ----- p-d potential ----- 5.0000000 0 69.0181506 4.9882824 1 275.5955596 256.6945853 2 47.1315453 78.4754450 2 12.9874075 CU-ECP GEN 10 2 3 ----- d potential ----- -10.0000000 1 511.9951763 -72.5548282 2 93.2801074 -12.7450231 2 23.2206669 4 ----- s-d potential ----- 3.0000000 0 173.1180854 23.8351825 1 185.2419886 473.8930488 2 73.1517847 157.6345823 2 14.6884157 4 ----- p-d potential ----- 5.0000000 0 100.7191369 6.4990936 1 130.8345665 351.4605395 2 53.8683720 85.5016036 2 14.0989469 ZN-ECP GEN 18 3 5 ----- f potential ----- -18.0000000 1 386.7379660 -124.3527403 2 72.8587359 -30.6601822 2 15.9066170 -10.6358989 2 4.3502340 -0.7683623 2 1.2842199 5 ----- s-f potential ----- 3.0000000 0 19.0867858 22.5234225 1 5.0231080 48.4465942 2 1.2701744 -44.5560119 2 1.0671287 12.9983958 2 0.9264190 5 ----- p-f potential ----- 5.0000000 0 43.4927750 20.7435589 1 20.8692669 90.3027158 2 21.7118378 74.6610316 2 6.3616915 9.8894424 2 1.2291195 3 ----- d-f potential ----- -4.8490359 2 13.5851800 3.6913379 2 9.8373050 -0.5037319 2 0.8373113 GA-ECP GEN 28 3 5 ----- f potential ----- -28.0000000 1 260.9051184 -161.6248634 2 50.4244564 -49.2659751 2 10.7195520 -16.9305942 2 3.1563995 -1.5149893 2 0.9502385 5 ----- s-f potential ----- 3.0000000 0 339.0575995 93.8597449 1 95.9625227 308.6495485 2 30.0989360 94.7290607 2 7.8907039 27.0931066 2 2.1154234 5 ----- p-f potential ----- 5.0000000 0 30.1202708 22.8495315 1 14.6143825 43.3974907 2 12.4639433 48.6203923 2 5.1039219 14.7365483 2 1.6566033 5 ----- d-f potential ----- 3.0000000 0 32.2704306 24.2994834 1 10.9444004 35.4415813 2 4.5111791 9.1055575 2 1.5561710 0.9601121 2 0.5550926 GE-ECP GEN 28 3 5 ----- f potential ----- -28.0000000 1 318.2167583 -180.9891676 2 61.5370967 -55.0043909 2 13.2986899 -19.7906526 2 3.8985215 -1.8533572 2 1.2137666 5 ----- s-f potential ----- 3.0000000 0 205.1886932 65.2262558 1 68.9790278 225.2354522 2 27.9194879 94.0125472 2 8.5481650 29.9415005 2 2.3173734 5 ----- p-f potential ----- 5.0000000 0 33.2488002 23.4778157 1 15.7777247 45.0980414 2 14.9260722 56.3326957 2 5.8416394 16.6058640 2 1.8349575 5 ----- d-f potential ----- 3.0000000 0 42.0206343 23.7371518 1 19.2096363 56.4792249 2 9.4133917 25.8901835 2 3.3282907 3.0229836 2 0.8522331 AS-ECP GEN 28 3 5 ----- f potential ----- -28.0000000 1 375.4748803 -198.3687357 2 72.6554769 -60.4563798 2 15.9162677 -22.3188274 2 4.6420251 -2.1638290 2 1.4789182 5 ----- s-f potential ----- 3.0000000 0 105.8853870 31.8486777 1 62.5951846 200.9958215 2 34.5017431 102.6387604 2 10.3758594 34.1845359 2 2.5379347 5 ----- p-f potential ----- 5.0000000 0 37.6471440 24.2505747 1 17.2034665 48.9174963 2 18.9075709 66.5332259 2 6.8153452 19.6577666 2 2.0611853 5 ----- d-f potential ----- 3.0000000 0 52.0731335 23.3460712 1 28.0037824 80.7854919 2 14.7051208 40.2681347 2 4.7973194 4.8332790 2 1.1062763 SE-ECP GEN 28 3 5 ----- f potential ----- -28.0000000 1 433.1931336 -214.3841762 2 83.8952157 -65.6918782 2 18.5839139 -24.6153932 2 5.3955286 -2.4481497 2 1.7474326 5 ----- s-f potential ----- 3.0000000 0 202.8986193 62.0295390 1 78.3820487 258.8555984 2 35.0753037 118.7800153 2 10.8769543 38.2355279 2 2.8005941 5 ----- p-f potential ----- 5.0000000 0 44.3011875 24.7973458 1 20.3874206 63.7575640 2 23.1889948 79.0512831 2 7.9777664 22.9520183 2 2.2988146 5 ----- d-f potential ----- 3.0000000 0 73.3628263 22.4705907 1 48.3835618 140.5492887 2 25.6297211 63.5781835 2 7.1705822 7.0753614 2 1.3639538 BR-ECP GEN 28 3 4 ----- f potential ----- -28.0000000 1 213.6143969 -134.9268852 2 41.0585380 -41.9271913 2 8.7086530 -5.9336420 2 2.6074661 4 ----- s-f potential ----- 3.0000000 0 54.1980682 27.3430642 1 32.9053558 118.8028847 2 13.6744890 43.4354876 2 3.0341152 5 ----- p-f potential ----- 5.0000000 0 54.2563340 25.0504252 1 26.0095593 92.6157463 2 28.2012995 95.8249016 2 9.4341061 26.2684983 2 2.5321764 5 ----- d-f potential ----- 3.0000000 0 87.6328721 22.5533557 1 61.7373377 178.1241988 2 32.4385104 76.9924162 2 8.7537199 9.4818270 2 1.6633189 KR-ECP GEN 28 3 4 ----- f potential ----- -28.0000000 1 237.5470853 -143.4259955 2 45.7406754 -44.3723838 2 9.7073237 -6.2911252 2 2.9320738 4 ----- s-f potential ----- 3.0000000 0 70.7606918 37.1893647 1 33.6809745 132.2973958 2 13.8075281 47.9346985 2 3.3188254 5 ----- p-f potential ----- 5.0000000 0 57.7676804 26.1564008 1 27.6779453 96.3176501 2 30.4757449 103.6632794 2 10.3642639 31.0779315 2 2.8470827 5 ----- d-f potential ----- 3.0000000 0 85.3902277 24.4356537 1 36.0781993 85.7229402 2 38.0387668 91.6970578 2 10.6069882 11.8300709 2 1.9390148 RB-ECP GEN 28 3 5 ----- f potential ----- -0.0364362 0 879.5983664 -20.8033052 1 142.0188695 -115.4661910 2 40.9346882 -42.5061293 2 9.9084802 -5.5247889 2 3.1556041 4 ----- s-f potential ----- 2.9747910 0 70.9807215 36.1170435 1 38.6949807 152.2741068 2 15.9082035 53.7151906 2 3.7152659 5 ----- p-f potential ----- 4.9551026 0 93.3058684 24.2726236 1 47.1221370 215.2341411 2 48.8050640 151.6687666 2 14.3784949 33.8750280 2 3.0547807 4 ----- d-f potential ----- 3.0465224 0 33.0477430 29.4243624 1 9.9601880 33.4431808 2 3.7403577 11.1029460 2 0.8124208 SR-ECP GEN 28 3 5 ----- f potential ----- -0.0384323 0 782.3804631 -20.6174271 1 124.6542338 -101.1737744 2 36.9874966 -38.7743603 2 9.8828819 -4.6479243 2 3.2829588 4 ----- s-f potential ----- 2.9989022 0 59.3240631 25.6552669 1 55.2038472 183.1818533 2 20.4692092 58.4384739 2 3.9588141 5 ----- p-f potential ----- 4.9551189 0 92.1201991 25.4472367 1 46.8132559 203.8002780 2 48.6566432 155.0518740 2 14.9503238 39.3605192 2 3.4268785 5 ----- d-f potential ----- 3.0056451 0 65.8291301 26.7064119 1 32.7282621 74.5756901 2 21.1146030 63.1742121 2 9.1071292 20.2961162 2 2.8110754 Y-ECP GEN 28 3 5 ----- f potential ----- -0.0404817 0 578.4310349 -20.6194344 1 152.7792004 -116.7522279 2 44.9301524 -43.7975806 2 11.4587918 -5.4247609 2 3.7523267 4 ----- s-f potential ----- 2.9801339 0 59.4715114 34.7834676 1 17.2173553 28.8453246 2 18.4797093 64.7642088 2 4.3276192 4 ----- p-f potential ----- 4.9885783 0 45.7271005 19.6506564 1 49.4595886 194.0943181 2 18.9952373 43.1349769 2 3.6603193 5 ----- d-f potential ----- 3.0066647 0 62.8268435 25.9879250 1 31.8897904 85.7172897 2 18.3646572 48.7792568 2 7.3062400 11.4535104 2 2.4051635 ZR-ECP GEN 28 3 5 ----- f potential ----- -0.0425843 0 645.9321873 -20.2222409 1 134.7547401 -101.8695172 2 42.3074619 -41.6195784 2 12.0003227 -4.6986160 2 4.1260454 3 ----- s-f potential ----- 2.7910559 0 117.6251862 41.9489459 1 22.9646089 67.7271866 2 4.5225298 4 ----- p-f potential ----- 4.9911144 0 47.1953145 20.7193172 1 48.0356033 195.5867758 2 19.4541456 48.2877176 2 4.0512875 5 ----- d-f potential ----- 3.0049226 0 79.9073983 25.9377989 1 45.8263798 125.1244934 2 26.9903522 70.7634022 2 9.6835718 15.0492822 2 2.7995666 NB-ECP GEN 28 3 5 ----- f potential ----- -0.0447401 0 342.9638405 -20.0535100 1 139.9308014 -103.7244021 2 43.3523405 -41.0459165 2 12.4448533 -4.2046219 2 4.3204837 3 ----- s-f potential ----- 2.7964669 0 112.8630617 42.8845786 1 22.9678676 75.1876966 2 4.9340673 4 ----- p-f potential ----- 4.9461846 0 63.6801963 24.8316376 1 23.0912429 137.9183292 2 24.4283647 50.9778471 2 4.2310090 5 ----- d-f potential ----- 3.0064059 0 99.3359636 25.5347458 1 64.0586472 178.9597452 2 37.0891011 92.9577490 2 12.0708574 18.4744256 2 3.1575323 MO-ECP GEN 28 3 5 ----- f potential ----- -0.0469492 0 537.9667807 -20.2080084 1 147.8982938 -106.2116302 2 45.7358898 -41.8107368 2 13.2911467 -4.2054103 2 4.7059961 3 ----- s-f potential ----- 2.8063717 0 110.2991760 44.5162012 1 23.2014645 82.7785227 2 5.3530131 4 ----- p-f potential ----- 4.9420876 0 63.2901397 25.8604976 1 23.3315302 132.4708742 2 24.6759423 57.3149794 2 4.6493040 5 ----- d-f potential ----- 3.0054591 0 104.4839977 26.3637851 1 66.2307245 183.3849199 2 39.1283176 98.4453068 2 13.1164437 22.4901377 2 3.6280263 TC-ECP GEN 28 3 5 ----- f potential ----- -0.0492115 0 501.1199409 -20.1467308 1 150.2468844 -105.5792880 2 46.7097914 -41.5901197 2 13.9339014 -3.9415111 2 4.9854069 3 ----- s-f potential ----- 2.8222374 0 108.1775995 46.7330708 1 23.6594351 90.5318657 2 5.7814977 4 ----- p-f potential ----- 4.9390782 0 63.3062014 26.9229631 1 23.6935532 128.5079796 2 25.0525854 63.7490250 2 5.0717084 5 ----- d-f potential ----- 2.9921902 0 102.7721397 28.1821379 1 45.6713756 89.0548465 2 48.2611997 121.1894325 2 15.7089115 25.5866973 2 3.9484576 RU-ECP GEN 28 3 5 ----- f potential ----- -0.0515270 0 554.3796303 -20.1816536 1 155.1066871 -105.9966915 2 48.4976263 -42.2166788 2 14.7701594 -3.7675024 2 5.2077363 5 ----- s-f potential ----- 2.9578344 0 66.7118060 25.3748707 1 77.3503632 536.1262372 2 18.3571445 -651.2057221 2 11.8404727 381.3816943 2 8.1179479 5 ----- p-f potential ----- 4.9651557 0 54.9937915 23.8861501 1 13.9399212 464.4631344 2 15.2118246 -714.4451788 2 10.5460691 377.5503594 2 7.5539486 4 ----- d-f potential ----- 3.0352988 0 60.3444595 23.2901723 1 45.2100305 146.0926620 2 19.1190074 28.9129770 2 4.2712090 RH-ECP GEN 28 3 5 ----- f potential ----- -0.0538958 0 600.3243032 -20.1316282 1 157.6910176 -105.3654121 2 49.8841995 -42.3274370 2 15.5966895 -3.6654043 2 5.5099296 5 ----- s-f potential ----- 2.9753728 0 59.3442526 25.1230306 1 83.7426061 626.0926145 2 18.4530248 -812.2549385 2 12.4194606 467.3729340 2 8.8172913 5 ----- p-f potential ----- 4.9537213 0 53.4309068 20.4871116 1 65.6671843 598.0120139 2 16.8369862 -718.4059028 2 11.3042136 382.8173151 2 8.0312444 4 ----- d-f potential ----- 3.0279532 0 64.3993653 24.7526516 1 43.4625053 142.6844289 2 19.4020301 32.1406857 2 4.6879328 PD-ECP GEN 28 3 5 ----- f potential ----- -0.0563177 0 598.3336444 -20.1288036 1 162.4298290 -105.8197923 2 51.5714771 -42.5733345 2 16.4888260 -3.6165086 2 5.8287656 5 ----- s-f potential ----- 3.0003651 0 73.3806304 32.4350093 1 14.7550438 459.0830383 2 17.8350204 -868.0629029 2 12.7111477 514.4726098 2 9.3292063 5 ----- p-f potential ----- 4.9593099 0 55.6689877 21.1711029 1 64.2337771 605.0560092 2 17.6254952 -726.9641846 2 11.9058155 396.3274883 2 8.5100832 5 ----- d-f potential ----- 3.0508745 0 49.9994728 22.2506580 1 39.7477547 674.8357698 2 11.4321366 -1040.8554048 2 9.1790080 505.9375147 2 7.5624429 AG-ECP GEN 28 3 5 ----- f potential ----- -0.0587930 0 568.7006237 -20.1145146 1 162.3579066 -104.2733114 2 51.1025755 -40.4539787 2 16.9205822 -3.4420009 2 6.1669596 5 ----- s-f potential ----- 2.9861527 0 76.0974658 35.1576460 1 15.3327359 450.1809906 2 18.7715345 -866.0248308 2 13.3663294 523.1110176 2 9.8236948 5 ----- p-f potential ----- 4.9640671 0 56.3318043 21.5028219 1 69.0609098 546.0275453 2 19.2717998 -600.3822556 2 12.5770654 348.2949289 2 8.7956670 5 ----- d-f potential ----- 3.0467486 0 53.4641078 23.3656705 1 40.1975457 777.2540117 2 11.9086073 -1238.8602423 2 9.7528183 608.0677121 2 8.1788997 CD-ECP GEN 36 3 7 ----- f potential ----- -0.0613214 0 350.0762490 -24.9355593 1 81.1757778 -87.7728765 2 24.7747818 -19.0665030 2 12.5760330 -16.1901254 2 4.9889712 -3.9441254 2 1.8449910 -0.3097476 2 0.5309494 5 ----- s-f potential ----- 2.9050102 0 54.5786193 39.6289198 1 16.0082316 57.4435790 2 5.2767462 90.2351166 2 0.9731070 -71.7139236 2 0.9305646 4 ----- p-f potential ----- 1.9585463 0 41.3581766 37.5669844 1 12.1214982 44.0875104 2 3.4478806 12.5678599 2 0.9362175 6 ----- d-f potential ----- 2.9753499 0 85.3710499 24.7054373 1 73.0500781 218.2163143 2 28.4262887 118.9945370 2 3.9450158 -82.4999671 2 3.5349379 -0.2413758 2 0.6482194 IN-ECP GEN 46 3 5 ----- f potential ----- -0.0639031 0 0.1802071 -29.9082901 1 33.0176528 -63.3446824 2 9.7219749 -19.0058428 2 2.3481578 -2.5161921 2 0.7226853 5 ----- s-f potential ----- 3.2301607 0 173.1403228 76.7809140 1 58.2752431 245.4770760 2 21.1294304 79.2892721 2 5.9581061 26.4089460 2 1.4830272 5 ----- p-f potential ----- 4.4690290 0 35.9438033 43.6473399 1 11.2431083 50.7565406 2 3.5340830 -48.6730017 2 1.4120937 58.7692653 2 1.2828947 5 ----- d-f potential ----- 3.1020770 0 42.6276817 36.5445090 1 14.5649330 48.8041808 2 5.5505378 19.4362361 2 1.8351485 3.9855647 2 0.5288122 SN-ECP GEN 46 3 5 ----- f potential ----- -0.0665380 0 0.2169021 -29.7469416 1 33.3097182 -61.8307278 2 9.8846832 -18.9410634 2 2.5019593 -2.2384982 2 0.7833323 5 ----- s-f potential ----- 2.9482777 0 155.6062293 63.7614718 1 56.5145464 230.5276788 2 22.6583648 85.0713314 2 6.5837080 28.8215644 2 1.5947702 5 ----- p-f potential ----- 2.6941946 0 40.4666705 44.8271079 1 13.6218440 57.6223370 2 4.1092688 -44.6853312 2 1.5046137 57.1351815 2 1.3646762 5 ----- d-f potential ----- 3.0259297 0 60.1915052 39.5341071 1 20.4961142 68.4686504 2 8.4438328 29.1123764 2 2.6103790 5.8428577 2 0.6501317 SB-ECP GEN 46 3 6 ----- f potential ----- -0.0692261 0 227.2723558 -31.5434712 1 77.1429882 -115.8407306 2 26.0116501 -42.0224212 2 9.1421159 -20.0463938 2 2.9281082 -2.8796028 2 0.9231136 5 ----- s-f potential ----- 2.9331303 0 116.0010888 44.1104819 1 59.6755065 228.0198050 2 27.6135849 92.5610162 2 7.8045081 31.2537244 2 1.6934418 5 ----- p-f potential ----- 4.9947369 0 27.8050796 38.0223860 1 10.3929685 62.0520654 2 3.6381067 -49.5489389 2 1.9839681 51.3666000 2 1.5546562 5 ----- d-f potential ----- 2.9738470 0 83.2183030 41.6495825 1 30.3070501 104.5919562 2 13.2014120 42.3187857 2 3.6961611 7.9413503 2 0.7711144 TE-ECP GEN 46 3 6 ----- f potential ----- -0.0719675 0 285.0323292 -31.3740754 1 75.9105798 -112.9711996 2 26.1827859 -41.9599185 2 9.0635141 -19.1274006 2 2.9543257 -2.2917778 2 0.9169942 5 ----- s-f potential ----- 2.9286639 0 188.3327504 68.9626773 1 68.6306921 276.9637063 2 27.4402195 104.4701765 2 7.8835282 34.8384805 2 1.8443362 5 ----- p-f potential ----- 4.9732188 0 54.0822795 38.8983634 1 28.5434714 137.3139246 2 16.8660857 69.7370323 2 5.5244176 22.7487178 2 1.4625225 5 ----- d-f potential ----- 3.1548778 0 34.5312648 33.1153649 1 11.2699366 210.3056318 2 2.2704361 -321.1963746 2 1.7766992 152.4853001 2 1.4251666 I-ECP GEN 46 3 5 ----- f potential ----- -0.0747621 0 1.0715702 -30.0811224 1 44.1936028 -75.3722721 2 12.9367609 -22.0563758 2 3.1956412 -1.6979585 2 0.8589806 5 ----- s-f potential ----- 2.9380036 0 127.9202670 41.2471267 1 78.6211465 287.8680095 2 36.5146237 114.3758506 2 9.9065681 37.6547714 2 1.9420086 5 ----- p-f potential ----- 2.2222630 0 13.0035304 39.4090831 1 76.0331404 177.4075002 2 24.1961684 77.9889462 2 6.4053433 25.7547641 2 1.5851786 5 ----- d-f potential ----- 7.0524360 0 40.4278108 33.3041635 1 28.9084375 186.9453875 2 15.6268936 71.9688361 2 4.1442856 9.3630657 2 0.9377235 XE-ECP GEN 46 3 6 ----- f potential ----- -0.0776099 0 442.5138313 -32.4332953 1 106.0005534 -151.0853351 2 32.6123743 -46.4977626 2 9.4739667 -17.8080990 2 3.1147195 -1.6481163 2 0.9194472 5 ----- s-f potential ----- 2.9170308 0 148.7400724 52.0620644 1 74.7687436 293.2865672 2 34.1548413 122.8610373 2 9.6899675 41.6867277 2 2.1065947 5 ----- p-f potential ----- 2.0968515 0 8.1495157 30.0220424 1 113.9235640 172.8757636 2 35.1266431 67.7609841 2 8.1449579 29.8970913 2 1.7187138 5 ----- d-f potential ----- 7.0414935 0 49.4518384 33.3391744 1 38.9480918 249.2893077 2 20.0161598 89.3576166 2 5.0614904 11.6206324 2 1.0672963 CS-ECP GEN 46 3 6 ----- f potential ----- -0.0805109 0 636.7840130 -33.4311448 1 147.8912446 -193.9270887 2 42.5724911 -56.8301433 2 11.2427883 -18.6504975 2 3.5689707 -2.5411399 2 1.3107462 3 ----- s-f potential ----- 3.0499934 0 40.8648070 37.9677514 1 10.9329329 45.2340673 2 2.2294903 4 ----- p-f potential ----- 4.6406951 0 118.8598171 62.0313533 1 30.6847958 129.5909481 2 10.1762999 31.5186825 2 1.8272850 4 ----- d-f potential ----- 7.3054473 0 16.0081704 33.2785760 1 2.6488291 53.1296948 2 14.5555672 16.2118878 2 0.6703604 BA-ECP GEN 46 3 6 ----- f potential ----- -0.0834652 0 620.9690488 -33.3257671 1 146.3648826 -190.8607232 2 42.3207114 -55.1984172 2 11.2135151 -18.0236340 2 3.6963891 -2.1978281 2 1.3169502 4 ----- s-f potential ----- 2.8131160 0 140.3669200 55.3050626 1 39.1436547 149.5513402 2 12.9553493 50.5078553 2 2.4308751 5 ----- p-f potential ----- 4.9191812 0 99.4922261 39.3872075 1 68.2711309 335.0753584 2 36.1518181 131.2535153 2 10.1051537 36.3175025 2 2.0232648 5 ----- d-f potential ----- 2.9764140 0 95.2752536 46.0571141 1 34.6604608 117.1658588 2 15.4891040 54.0130815 2 5.0015895 15.5784906 2 1.3236266 LA-ECP GEN 46 3 6 ----- f potential ----- -0.0864727 0 740.9166034 -33.5168803 1 146.6571499 -189.0709829 2 42.3585413 -54.2464367 2 11.1647500 -17.1351342 2 3.7556343 -1.8092185 2 1.2871827 4 ----- s-f potential ----- 2.8894943 0 125.6862665 61.9521592 1 37.5768955 164.8074490 2 12.6954869 55.6954609 2 2.6276082 4 ----- p-f potential ----- 4.5978412 0 179.1782247 71.6719736 1 42.6195661 175.8965896 2 13.4135957 37.9136404 2 2.0950392 5 ----- d-f potential ----- 2.9705496 0 104.7682064 46.5239946 1 40.1930340 137.4078176 2 18.5050798 63.4945183 2 5.8051185 18.0998654 2 1.4583220 HF-ECP GEN 60 4 6 ----- g potential ----- -60.0000000 1 685.5502931 -588.4980664 2 151.8080485 -199.7748820 2 38.0522099 -77.2365121 2 10.2057544 -14.6532596 2 3.4376287 -0.6762204 2 0.8997539 7 ----- s-g potential ----- 3.0000000 0 380.1096725 31.3395532 1 724.6234505 1251.6866138 2 281.4764603 700.8900106 2 89.3590988 266.0445845 2 22.9765773 465.0196155 2 3.6700035 -369.5404568 2 3.4703000 5 ----- p-g potential ----- 2.0000000 0 228.3135771 60.2776972 1 64.0878447 192.2174983 2 20.5139289 339.6460089 2 3.1643736 -266.1066543 2 2.9880924 5 ----- d-g potential ----- 3.0000000 0 143.7102399 54.6576760 1 63.1859170 217.5811427 2 32.0227449 125.1363084 2 10.7674922 37.6203195 2 3.1003260 5 ----- f-g potential ----- 4.0000000 0 85.0395853 49.6358393 1 41.8198820 178.4657222 2 19.6524967 82.0077173 2 6.0777120 6.3063943 2 1.4776693 TA-ECP GEN 60 4 6 ----- g potential ----- -60.0000000 1 768.2267533 -629.7129313 2 173.5940218 -221.1750503 2 43.7042268 -83.4769683 2 11.6181319 -17.8370275 2 4.0314618 -0.8160609 2 1.0905378 7 ----- s-g potential ----- 3.0000000 0 365.4111559 33.9798985 1 697.1300915 1242.5776244 2 271.7810379 706.1663884 2 87.3074263 276.2464563 2 22.7492339 513.2283132 2 3.8680082 -412.9601916 2 3.6718891 5 ----- p-g potential ----- 2.0000000 0 228.2107367 61.8174163 1 62.6185462 194.4975479 2 19.6465670 307.8346671 2 3.3651559 -230.6346381 2 3.1497236 5 ----- d-g potential ----- 3.0000000 0 151.2755554 55.2670978 1 67.9794911 236.2957545 2 34.7474706 134.4755072 2 11.5656425 41.1401183 2 3.2930148 5 ----- f-g potential ----- 4.0000000 0 82.8368029 50.7533760 1 38.0719872 162.0312877 2 17.4547034 72.0619298 2 5.6785931 6.0009895 2 1.5814041 W-ECP GEN 60 4 6 ----- g potential ----- -60.0000000 1 839.4489120 -664.1987920 2 192.8532482 -238.6143651 2 48.6651974 -88.4192407 2 12.9221727 -20.6062326 2 4.5748890 -0.9283792 2 1.2681796 7 ----- s-g potential ----- 3.0000000 0 313.4267518 39.1192967 1 699.3155462 1180.9692974 2 259.8923741 728.9564210 2 85.4999980 293.5591140 2 22.7635925 562.6731493 2 4.0764317 -457.3807185 2 3.8827162 5 ----- p-g potential ----- 2.0000000 0 224.3926424 63.8948393 1 61.6736931 205.8901837 2 19.1469043 312.1427153 2 3.5565710 -231.3961281 2 3.3263210 5 ----- d-g potential ----- 3.0000000 0 161.5278958 55.3315256 1 75.5814607 267.1976653 2 38.9115852 146.8485578 2 12.5426271 44.1055243 2 3.4615187 5 ----- f-g potential ----- 4.0000000 0 91.2102727 50.3065523 1 45.4152756 190.7363098 2 22.0452967 91.7605552 2 6.9810413 8.4247312 2 1.8380480 RE-ECP GEN 60 4 6 ----- g potential ----- -0.1497104 1 1833.8143836 -1669.2555781 2 414.0589456 -346.6661129 2 59.0349540 -96.6684892 2 11.9177094 -11.0738567 2 3.6531764 -0.5798552 2 1.2764184 7 ----- s-g potential ----- 3.1497104 0 247.0023085 45.2969969 1 631.7195767 1116.4279585 2 249.2800441 793.6419065 2 84.2947315 318.2099193 2 23.0407912 586.3105025 2 4.2997111 -475.6904164 2 4.0974390 5 ----- p-g potential ----- 2.1497104 0 193.6897726 64.2295736 1 56.9308394 218.8504607 2 18.7227602 344.4189168 2 3.7340020 -260.4727267 2 3.5127483 5 ----- d-g potential ----- 3.1497104 0 126.2340824 46.5714868 1 80.7090826 304.3834595 2 42.5529714 157.1589652 2 13.4074494 48.5701211 2 3.6904228 5 ----- f-g potential ----- 3.9569610 0 112.7786459 52.3586781 1 56.7815968 236.0340824 2 28.5831966 116.5787266 2 8.5734158 11.1050530 2 2.0892721 OS-ECP GEN 60 4 5 ----- g potential ----- -0.1537293 1 848.8743292 -1642.9695542 2 400.4640004 -336.7954567 2 58.0359466 -94.9839027 2 12.0454682 -10.3516218 2 3.4442512 6 ----- s-g potential ----- 3.1537293 0 216.2672249 25.9948233 1 343.8582098 859.4865756 2 136.0523606 380.1376504 2 35.0389457 242.7010666 2 4.4724452 -125.1753107 2 3.7675119 5 ----- p-g potential ----- 2.1537293 0 326.0600134 62.8684275 1 95.6330206 293.1322987 2 32.5261043 264.4648388 2 3.7699730 -172.6420314 2 3.3895859 5 ----- d-g potential ----- 3.1537293 0 131.0319929 45.3399200 1 89.2464903 335.8575032 2 46.3976980 166.3037457 2 14.1866053 49.0237825 2 3.7668843 5 ----- f-g potential ----- 3.9557982 0 134.7368148 51.9521957 1 73.8771318 314.2555866 2 38.1030425 147.1839894 2 10.5337695 13.9622947 2 2.3338246 IR-ECP GEN 60 4 5 ----- g potential ----- -0.1578014 1 823.5880147 -1517.5270446 2 364.6613336 -316.5306529 2 55.7082801 -91.8880941 2 12.0464544 -9.2241773 2 3.5120610 6 ----- s-g potential ----- 3.1578014 0 188.0490770 26.8322577 1 340.4194712 800.4250007 2 128.2373673 369.4050683 2 33.8644961 242.4171899 2 4.7560005 -118.2173282 2 3.9649974 5 ----- p-g potential ----- 2.1578014 0 289.7291139 61.9678610 1 87.4633789 269.0581986 2 30.4363766 231.1654793 2 4.0553412 -133.6952667 2 3.5525341 5 ----- d-g potential ----- 3.1578014 0 136.4017106 45.9349803 1 95.0776925 359.0344668 2 49.2258410 176.4740119 2 15.0874145 54.5155286 2 4.0405764 5 ----- f-g potential ----- 3.9546197 0 127.3507908 52.9773655 1 66.2364374 274.8643383 2 34.4299229 137.2047338 2 10.1995721 14.8633305 2 2.5409702 PT-ECP GEN 60 4 5 ----- g potential ----- -0.1619268 1 728.9394056 -1320.2873852 2 320.6567800 -298.3178135 2 52.8680174 -87.5837065 2 12.0280128 -8.1493274 2 3.5238913 6 ----- s-g potential ----- 2.7334218 0 409.4437358 59.7024329 1 274.5419231 891.4589550 2 127.5658570 368.4467656 2 32.9036631 238.0263090 2 5.0593880 -107.0556454 2 4.1506556 4 ----- p-g potential ----- 1.8878568 0 466.1728892 76.0138629 1 120.7888259 343.5511116 2 36.4118791 119.4911786 2 5.6985408 5 ----- d-g potential ----- 2.9343678 0 249.5650763 59.3306571 1 126.6678585 452.4445194 2 63.1430586 210.4769479 2 17.9059470 58.6254112 2 4.2239373 5 ----- f-g potential ----- 3.9534253 0 121.8158799 53.8555182 1 60.8757030 247.4305133 2 31.4767147 127.8187976 2 9.8811751 15.3772046 2 2.7319874 AU-ECP GEN 60 4 5 ----- g potential ----- -60.0000000 1 622.6287956 -555.5292312 2 136.2843607 -168.0019785 2 33.1549781 -63.0399875 2 9.9894895 -4.2516681 2 3.0481312 6 ----- s-g potential ----- 3.0000000 0 194.7374304 38.6020880 1 351.5327447 864.8370727 2 122.3270402 374.9935520 2 32.0914617 289.7910100 2 5.2451812 -152.4532773 2 4.4916223 4 ----- p-g potential ----- 2.0000000 0 420.6158801 73.8885625 1 109.4417815 326.6729872 2 34.1714280 126.5814591 2 5.9879750 5 ----- d-g potential ----- 3.0000000 0 219.2666158 55.6793149 1 122.7297786 449.1987335 2 63.1063369 215.0269091 2 18.3684520 64.0840995 2 4.4972844 5 ----- f-g potential ----- 4.0000000 0 108.5506037 51.8065335 1 56.4795527 231.2183113 2 29.2069159 119.0047386 2 9.5440543 15.3424188 2 2.8965118 PB-ECP GEN 78 4 6 ----- g potential ----- -0.1789605 0 376.5803786 -54.3972337 1 86.4840014 -199.7061759 2 26.6784276 -79.1223941 2 9.4261986 -24.9869020 2 2.7101719 -4.4397939 2 0.8792031 6 ----- s-g potential ----- 2.8115386 0 132.4248796 65.0367205 1 47.2376044 212.7868545 2 17.6312727 72.1053175 2 5.4744712 33.0140940 2 1.2634856 -5.7708461 2 0.7651447 6 ----- p-g potential ----- 4.8754911 0 67.8966454 63.9148102 1 24.9898225 148.1064358 2 10.7052939 47.3106301 2 3.2792568 21.0306702 2 0.8452522 -7.0930772 2 0.6416245 6 ----- d-g potential ----- 3.2161388 0 68.8336005 55.7386086 1 24.2815874 121.4168351 2 9.4532762 19.3456064 2 2.4788185 15.3675168 2 2.4789161 6.1298724 2 0.5551738 6 ----- f-g potential ----- 4.1353682 0 128.1021322 67.5128446 1 54.8029154 258.7373107 2 24.5529308 113.2478264 2 8.1144792 34.1680201 2 1.6931290 -6.5531956 2 0.7670500 BI-ECP GEN 78 4 6 ----- g potential ----- -0.1833520 0 223.3091971 -53.3389492 1 86.4699216 -201.9117841 2 26.8492203 -76.3115295 2 9.3823622 -24.2578468 2 2.7614708 -4.0319700 2 0.9423923 6 ----- s-g potential ----- 2.7916510 0 155.9783914 71.8553817 1 54.4591139 252.4327444 2 20.1794558 89.6045109 2 6.1273104 61.1744136 2 1.1805983 -33.0471906 2 0.9932464 6 ----- p-g potential ----- 4.8462914 0 74.5091386 65.6883396 1 28.0487647 166.2619673 2 12.0168508 54.1393329 2 3.6914327 28.6204880 2 0.9080824 -12.3452204 2 0.7394617 6 ----- d-g potential ----- 3.2183832 0 68.0856679 54.8952681 1 23.7250355 116.5540708 2 9.2437053 69.0760662 2 1.8452292 -72.6410870 2 1.2209859 38.9400055 2 0.8740861 6 ----- f-g potential ----- 3.9864075 0 134.3538983 63.0262078 1 51.5812797 92.5259959 2 54.9307284 240.9973672 2 17.0475346 62.1844577 2 3.7702824 -1.7251134 2 0.7670500 U-ECP GEN 78 4 7 ----- g potential ----- -0.2252710 0 4.5162725 -53.7805701 1 368.6876952 -516.3052053 2 112.7576708 -202.6738222 2 30.2032915 -62.5644049 2 10.2978355 -21.5589559 2 3.4910515 -1.5390545 2 1.2668391 8 ----- s-g potential ----- 2.6118816 0 257.3529442 81.2356657 1 83.1605428 353.2465364 2 29.7200513 311.9292234 2 6.2482132 -423.5525795 2 4.1634672 293.2160836 2 3.0001511 -21.3442552 2 1.5600000 1.6692548 2 0.8700000 8 ----- p-g potential ----- 1.8414388 0 288.7298250 75.7054755 1 76.7838420 288.4601674 2 24.8252003 250.7289429 2 5.1248735 -318.8968061 2 3.7603300 160.0844924 2 2.9761706 33.7801891 2 1.9919017 -2.0699997 2 0.9738832 6 ----- d-g potential ----- 2.9082064 0 350.4699407 74.3577628 1 166.7091301 587.1140329 2 85.8206119 317.2543679 2 26.9842255 102.8422117 2 7.1565592 22.4214278 2 1.2840855 7 ----- f-g potential ----- 3.9350339 0 251.2670754 64.9434120 1 108.0109218 265.1804776 2 114.8021895 389.4284090 2 39.9112545 153.4767221 2 11.9039784 12.0807444 2 3.3850772 -1.3510138 2 1.2677607 NP-ECP GEN 78 4 7 ----- g potential ----- -0.2301948 0 1.0431273 -45.5001281 1 317.0276068 -476.5653727 2 105.9200340 -195.8477182 2 29.2113328 -57.8033664 2 9.9327688 -19.7434600 2 3.5043448 -1.0669649 2 1.2134041 8 ----- s-g potential ----- 2.6018728 0 196.0114236 85.3028322 1 73.6959968 372.5884385 2 27.9519076 355.0393107 2 6.0935022 -432.4088966 2 4.2584097 302.4498093 2 2.8448358 -66.3372789 2 1.7818317 12.2063863 2 1.3126743 8 ----- p-g potential ----- 1.8377632 0 217.8757476 86.7559344 1 66.6524691 326.3012014 2 22.5472363 387.4745274 2 4.5144361 -616.3588385 2 3.4261582 367.0476211 2 2.7548460 -9.1550781 2 1.3259098 1.6218141 2 0.9946893 6 ----- d-g potential ----- 2.9061609 0 250.4999784 64.0478688 1 130.4032828 474.2855599 2 75.7534615 299.0115220 2 25.4552546 97.8146796 2 6.9093550 25.0346351 2 1.3686266 7 ----- f-g potential ----- 3.9473741 0 283.1561694 52.4962633 1 135.8585924 488.6480804 2 146.7224456 462.0665382 2 51.0645382 194.5802503 2 15.2903208 21.9961143 2 4.1160496 -1.8379283 2 1.5118960 PU-ECP GEN 78 4 7 ----- g potential ----- -0.2351718 0 1.1870180 -45.4081287 1 320.1179395 -476.8288295 2 107.2740348 -197.0071237 2 29.6307950 -56.9841048 2 9.9804742 -19.1954418 2 3.5674691 -0.9423357 2 1.1899211 8 ----- s-g potential ----- 2.5916624 0 158.8492184 62.4462904 1 89.9329314 385.9249706 2 36.8569318 404.6175823 2 7.1893383 -541.9641571 2 4.8242287 383.4766370 2 3.0576352 -95.8282398 2 1.9204674 17.9027180 2 1.4002527 8 ----- p-g potential ----- 1.8340376 0 205.3583344 64.7077751 1 73.8574796 280.8660049 2 26.4937731 385.3008049 2 4.9612440 -769.1010536 2 3.6464185 517.2637286 2 2.8852656 -34.2942762 2 1.6913216 2.9362540 2 1.1024245 6 ----- d-g potential ----- 2.9040916 0 236.9374680 65.4380888 1 121.7063684 435.7288038 2 70.3224181 287.9883569 2 24.5731063 96.3047822 2 6.7775423 26.8450498 2 1.4529015 7 ----- f-g potential ----- 3.9474354 0 274.1162206 52.9504481 1 131.2837669 467.0766447 2 143.5982730 454.3389567 2 49.6887665 189.3942401 2 14.9990763 21.1763500 2 4.2478349 -1.8564639 2 1.5745337 $END