1# HAY/WADT (N-1) ECP EMSL Basis Set Exchange Library 3/15/13 10:19 AM 2# Elements References 3# -------- ---------- 4# K - Au: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). 5# P. J. Hay (Private Communication). 6# 7 8 9ecp "K_HAY/WADT (N-1) ECP" 10K nelec 10 11K ul 121 1067.1081575 -10.0000000 132 218.4185142 -124.3469306 142 50.0433502 -43.9937468 152 14.9374500 -16.5946158 162 5.0996937 -1.8728686 17K S 180 16.5503988 3.0000000 191 19.1641591 10.4828609 202 4.8910684 45.4561569 21K P 220 95.3645855 5.0000000 231 119.1209062 5.5748307 242 57.0795815 309.6493189 252 17.4450910 125.5951809 262 4.4636131 23.1977649 27end 28ecp "Ca_HAY/WADT (N-1) ECP" 29Ca nelec 10 30Ca ul 311 1270.4543808 -10.0000000 322 260.2495057 -136.3684190 332 59.7068501 -48.3403600 342 17.6818150 -18.5141902 352 5.9668207 -2.2114740 36Ca S 370 18.6029912 3.0000000 381 21.4138971 11.7228027 392 5.6851879 54.2117561 40Ca P 410 134.7687233 5.0000000 421 181.8458004 5.1639340 432 80.9240132 442.8686022 442 23.3806993 175.0255989 452 5.1868564 28.8217434 46end 47ecp "Sc_HAY/WADT (N-1) ECP" 48Sc nelec 10 49Sc ul 501 237.3166528 -10.0000000 512 42.6489004 -48.9695553 522 10.6211229 -8.7066044 53Sc S 540 69.2552324 3.0000000 551 58.8953416 17.0584559 562 27.2637459 167.9595412 572 5.4737304 179.8382113 582 5.1523607 -121.1523144 59Sc P 600 77.2512970 5.0000000 611 44.4527155 6.1088195 622 53.6854752 192.9384914 632 18.9421170 127.2274755 642 4.7970573 68.0945974 652 4.4142925 -41.6469108 66end 67ecp "Ti_HAY/WADT (N-1) ECP" 68Ti nelec 10 69Ti ul 701 265.3263909 -10.0000000 712 47.7687815 -51.8427816 722 11.8903334 -9.1429145 73Ti S 740 81.4730696 3.0000000 751 72.6496724 19.4825579 762 31.8128213 207.3349279 772 6.1664468 235.6744501 782 5.8268347 -166.8784387 79Ti P 800 50.2966943 5.0000000 811 63.5089754 5.5348822 822 26.0996084 177.8419384 832 5.6022573 107.4207153 842 5.2171069 -71.9065902 85end 86ecp "V_HAY/WADT (N-1) ECP" 87V nelec 10 88V ul 891 296.4487582 -10.0000000 902 53.5015052 -54.8909808 912 13.3204510 -9.7010586 92V S 930 93.2193654 3.0000000 941 71.1029567 22.5345689 952 33.8766993 216.5634009 962 6.8691200 252.6822538 972 6.4804722 -176.2671654 98V P 990 52.0953977 5.0000000 1001 65.6778411 5.7003555 1012 27.4703764 182.9054274 1022 6.2352020 117.2756226 1032 5.8139909 -78.5829134 104end 105ecp "Cr_HAY/WADT (N-1) ECP" 106Cr nelec 10 107Cr ul 1081 329.2720539 -10.0000000 1092 59.5487597 -57.9409398 1102 14.8265966 -10.2623285 111Cr S 1120 100.0260653 3.0000000 1131 67.8468124 25.2534599 1142 34.6771006 210.6472366 1152 7.6757005 235.2819587 1162 7.2077427 -152.5343461 117Cr P 1180 47.9723321 5.0000000 1191 59.6224873 5.6390266 1202 26.0432600 164.8362198 1212 6.5582692 106.0168018 1222 6.1268236 -69.8585468 123end 124ecp "Mn_HAY/WADT (N-1) ECP" 125Mn nelec 10 126Mn ul 1271 357.3914469 -10.0000000 1282 64.6477389 -60.2990287 1292 16.0960833 -10.4217834 130Mn S 1310 107.4127215 3.0000000 1321 111.4958973 16.2591819 1332 46.5568346 276.9373928 1342 8.3688135 241.3174342 1352 7.7237489 -146.4635329 136Mn P 1370 80.0415103 5.0000000 1381 105.6043646 5.7589756 1392 40.8300466 285.2918654 1402 8.0098457 143.4222647 1412 7.3390928 -88.7031851 142end 143ecp "Fe_HAY/WADT (N-1) ECP" 144Fe nelec 10 145Fe ul 1461 392.6149787 -10.0000000 1472 71.1756979 -63.2667518 1482 17.7320281 -10.9613338 149Fe S 1500 126.0571895 3.0000000 1511 138.1264251 18.1729137 1522 54.2098858 339.1231164 1532 9.2837966 317.1068012 1542 8.6289082 -207.3421649 155Fe P 1560 83.1759490 5.0000000 1571 106.0559938 5.9535930 1582 42.8284937 294.2665527 1592 8.7701805 154.4244635 1602 8.0397818 -95.3164249 161end 162ecp "Co_HAY/WADT (N-1) ECP" 163Co nelec 10 164Co ul 1651 434.1076104 -10.0000000 1662 78.8402758 -66.7240276 1672 19.6037749 -11.7192243 168Co S 1690 151.2307582 3.0000000 1701 169.6790026 20.1553110 1712 64.9909423 413.3762244 1722 12.5076287 133.8727705 173Co P 1740 92.7319924 5.0000000 1751 121.1910183 6.1892353 1762 48.6265909 326.3215919 1772 11.9966971 73.8788970 178end 179ecp "Ni_HAY/WADT (N-1) ECP" 180Ni nelec 10 181Ni ul 1821 469.9324331 -10.0000000 1832 85.4236411 -69.4084805 1842 21.2674984 -12.0951020 185Ni S 1860 162.1686097 3.0000000 1871 176.5333232 22.0253618 1882 68.9562010 443.0181088 1892 13.5792838 145.5696411 190Ni P 1910 69.0181506 5.0000000 1921 275.5955596 4.9882824 1932 47.1315453 256.6945853 1942 12.9874075 78.4754450 195end 196ecp "Cu_HAY/WADT (N-1) ECP" 197Cu nelec 10 198Cu ul 1991 511.9951763 -10.0000000 2002 93.2801074 -72.5548282 2012 23.2206669 -12.7450231 202Cu S 2030 173.1180854 3.0000000 2041 185.2419886 23.8351825 2052 73.1517847 473.8930488 2062 14.6884157 157.6345823 207Cu P 2080 100.7191369 5.0000000 2091 130.8345665 6.4990936 2102 53.8683720 351.4605395 2112 14.0989469 85.5016036 212end 213ecp "Rb_HAY/WADT (N-1) ECP" 214Rb nelec 28 215Rb ul 2160 879.5983664 -0.0364362 2171 142.0188695 -20.8033052 2182 40.9346882 -115.4661910 2192 9.9084802 -42.5061293 2202 3.1556041 -5.5247889 221Rb S 2220 70.9807215 2.9747910 2231 38.6949807 36.1170435 2242 15.9082035 152.2741068 2252 3.7152659 53.7151906 226Rb P 2270 93.3058684 4.9551026 2281 47.1221370 24.2726236 2292 48.8050640 215.2341411 2302 14.3784949 151.6687666 2312 3.0547807 33.8750280 232Rb D 2330 33.0477430 3.0465224 2341 9.9601880 29.4243624 2352 3.7403577 33.4431808 2362 0.8124208 11.1029460 237end 238ecp "Sr_HAY/WADT (N-1) ECP" 239Sr nelec 28 240Sr ul 2410 782.3804631 -0.0384323 2421 124.6542338 -20.6174271 2432 36.9874966 -101.1737744 2442 9.8828819 -38.7743603 2452 3.2829588 -4.6479243 246Sr S 2470 59.3240631 2.9989022 2481 55.2038472 25.6552669 2492 20.4692092 183.1818533 2502 3.9588141 58.4384739 251Sr P 2520 92.1201991 4.9551189 2531 46.8132559 25.4472367 2542 48.6566432 203.8002780 2552 14.9503238 155.0518740 2562 3.4268785 39.3605192 257Sr D 2580 65.8291301 3.0056451 2591 32.7282621 26.7064119 2602 21.1146030 74.5756901 2612 9.1071292 63.1742121 2622 2.8110754 20.2961162 263end 264ecp "Y_HAY/WADT (N-1) ECP" 265Y nelec 28 266Y ul 2670 578.4310349 -0.0404817 2681 152.7792004 -20.6194344 2692 44.9301524 -116.7522279 2702 11.4587918 -43.7975806 2712 3.7523267 -5.4247609 272Y S 2730 59.4715114 2.9801339 2741 17.2173553 34.7834676 2752 18.4797093 28.8453246 2762 4.3276192 64.7642088 277Y P 2780 45.7271005 4.9885783 2791 49.4595886 19.6506564 2802 18.9952373 194.0943181 2812 3.6603193 43.1349769 282Y D 2830 62.8268435 3.0066647 2841 31.8897904 25.9879250 2852 18.3646572 85.7172897 2862 7.3062400 48.7792568 2872 2.4051635 11.4535104 288end 289ecp "Zr_HAY/WADT (N-1) ECP" 290Zr nelec 28 291Zr ul 2920 645.9321873 -0.0425843 2931 134.7547401 -20.2222409 2942 42.3074619 -101.8695172 2952 12.0003227 -41.6195784 2962 4.1260454 -4.6986160 297Zr S 2980 117.6251862 2.7910559 2991 22.9646089 41.9489459 3002 4.5225298 67.7271866 301Zr P 3020 47.1953145 4.9911144 3031 48.0356033 20.7193172 3042 19.4541456 195.5867758 3052 4.0512875 48.2877176 306Zr D 3070 79.9073983 3.0049226 3081 45.8263798 25.9377989 3092 26.9903522 125.1244934 3102 9.6835718 70.7634022 3112 2.7995666 15.0492822 312end 313ecp "Nb_HAY/WADT (N-1) ECP" 314Nb nelec 28 315Nb ul 3160 342.9638405 -0.0447401 3171 139.9308014 -20.0535100 3182 43.3523405 -103.7244021 3192 12.4448533 -41.0459165 3202 4.3204837 -4.2046219 321Nb S 3220 112.8630617 2.7964669 3231 22.9678676 42.8845786 3242 4.9340673 75.1876966 325Nb P 3260 63.6801963 4.9461846 3271 23.0912429 24.8316376 3282 24.4283647 137.9183292 3292 4.2310090 50.9778471 330Nb D 3310 99.3359636 3.0064059 3321 64.0586472 25.5347458 3332 37.0891011 178.9597452 3342 12.0708574 92.9577490 3352 3.1575323 18.4744256 336end 337ecp "Mo_HAY/WADT (N-1) ECP" 338Mo nelec 28 339Mo ul 3400 537.9667807 -0.0469492 3411 147.8982938 -20.2080084 3422 45.7358898 -106.2116302 3432 13.2911467 -41.8107368 3442 4.7059961 -4.2054103 345Mo S 3460 110.2991760 2.8063717 3471 23.2014645 44.5162012 3482 5.3530131 82.7785227 349Mo P 3500 63.2901397 4.9420876 3511 23.3315302 25.8604976 3522 24.6759423 132.4708742 3532 4.6493040 57.3149794 354Mo D 3550 104.4839977 3.0054591 3561 66.2307245 26.3637851 3572 39.1283176 183.3849199 3582 13.1164437 98.4453068 3592 3.6280263 22.4901377 360end 361ecp "Tc_HAY/WADT (N-1) ECP" 362Tc nelec 28 363Tc ul 3640 501.1199409 -0.0492115 3651 150.2468844 -20.1467308 3662 46.7097914 -105.5792880 3672 13.9339014 -41.5901197 3682 4.9854069 -3.9415111 369Tc S 3700 108.1775995 2.8222374 3711 23.6594351 46.7330708 3722 5.7814977 90.5318657 373Tc P 3740 63.3062014 4.9390782 3751 23.6935532 26.9229631 3762 25.0525854 128.5079796 3772 5.0717084 63.7490250 378Tc D 3790 102.7721397 2.9921902 3801 45.6713756 28.1821379 3812 48.2611997 89.0548465 3822 15.7089115 121.1894325 3832 3.9484576 25.5866973 384end 385ecp "Ru_HAY/WADT (N-1) ECP" 386Ru nelec 28 387Ru ul 3880 554.3796303 -0.0515270 3891 155.1066871 -20.1816536 3902 48.4976263 -105.9966915 3912 14.7701594 -42.2166788 3922 5.2077363 -3.7675024 393Ru S 3940 66.7118060 2.9578344 3951 77.3503632 25.3748707 3962 18.3571445 536.1262372 3972 11.8404727 -651.2057221 3982 8.1179479 381.3816943 399Ru P 4000 54.9937915 4.9651557 4011 13.9399212 23.8861501 4022 15.2118246 464.4631344 4032 10.5460691 -714.4451788 4042 7.5539486 377.5503594 405Ru D 4060 60.3444595 3.0352988 4071 45.2100305 23.2901723 4082 19.1190074 146.0926620 4092 4.2712090 28.9129770 410end 411ecp "Rh_HAY/WADT (N-1) ECP" 412Rh nelec 28 413Rh ul 4140 600.3243032 -0.0538958 4151 157.6910176 -20.1316282 4162 49.8841995 -105.3654121 4172 15.5966895 -42.3274370 4182 5.5099296 -3.6654043 419Rh S 4200 59.3442526 2.9753728 4211 83.7426061 25.1230306 4222 18.4530248 626.0926145 4232 12.4194606 -812.2549385 4242 8.8172913 467.3729340 425Rh P 4260 53.4309068 4.9537213 4271 65.6671843 20.4871116 4282 16.8369862 598.0120139 4292 11.3042136 -718.4059028 4302 8.0312444 382.8173151 431Rh D 4320 64.3993653 3.0279532 4331 43.4625053 24.7526516 4342 19.4020301 142.6844289 4352 4.6879328 32.1406857 436end 437ecp "Pd_HAY/WADT (N-1) ECP" 438Pd nelec 28 439Pd ul 4400 598.3336444 -0.0563177 4411 162.4298290 -20.1288036 4422 51.5714771 -105.8197923 4432 16.4888260 -42.5733345 4442 5.8287656 -3.6165086 445Pd S 4460 73.3806304 3.0003651 4471 14.7550438 32.4350093 4482 17.8350204 459.0830383 4492 12.7111477 -868.0629029 4502 9.3292063 514.4726098 451Pd P 4520 55.6689877 4.9593099 4531 64.2337771 21.1711029 4542 17.6254952 605.0560092 4552 11.9058155 -726.9641846 4562 8.5100832 396.3274883 457Pd D 4580 49.9994728 3.0508745 4591 39.7477547 22.2506580 4602 11.4321366 674.8357698 4612 9.1790080 -1040.8554048 4622 7.5624429 505.9375147 463end 464ecp "Ag_HAY/WADT (N-1) ECP" 465Ag nelec 28 466Ag ul 4670 568.7006237 -0.0587930 4681 162.3579066 -20.1145146 4692 51.1025755 -104.2733114 4702 16.9205822 -40.4539787 4712 6.1669596 -3.4420009 472Ag S 4730 76.0974658 2.9861527 4741 15.3327359 35.1576460 4752 18.7715345 450.1809906 4762 13.3663294 -866.0248308 4772 9.8236948 523.1110176 478Ag P 4790 56.3318043 4.9640671 4801 69.0609098 21.5028219 4812 19.2717998 546.0275453 4822 12.5770654 -600.3822556 4832 8.7956670 348.2949289 484Ag D 4850 53.4641078 3.0467486 4861 40.1975457 23.3656705 4872 11.9086073 777.2540117 4882 9.7528183 -1238.8602423 4892 8.1788997 608.0677121 490end 491ecp "Cs_HAY/WADT (N-1) ECP" 492Cs nelec 46 493Cs ul 4940 636.7840130 -0.0805109 4951 147.8912446 -33.4311448 4962 42.5724911 -193.9270887 4972 11.2427883 -56.8301433 4982 3.5689707 -18.6504975 4992 1.3107462 -2.5411399 500Cs S 5010 40.8648070 3.0499934 5021 10.9329329 37.9677514 5032 2.2294903 45.2340673 504Cs P 5050 118.8598171 4.6406951 5061 30.6847958 62.0313533 5072 10.1762999 129.5909481 5082 1.8272850 31.5186825 509Cs D 5100 16.0081704 7.3054473 5111 2.6488291 33.2785760 5122 14.5555672 53.1296948 5132 0.6703604 16.2118878 514end 515ecp "Ba_HAY/WADT (N-1) ECP" 516Ba nelec 46 517Ba ul 5180 620.9690488 -0.0834652 5191 146.3648826 -33.3257671 5202 42.3207114 -190.8607232 5212 11.2135151 -55.1984172 5222 3.6963891 -18.0236340 5232 1.3169502 -2.1978281 524Ba S 5250 140.3669200 2.8131160 5261 39.1436547 55.3050626 5272 12.9553493 149.5513402 5282 2.4308751 50.5078553 529Ba P 5300 99.4922261 4.9191812 5311 68.2711309 39.3872075 5322 36.1518181 335.0753584 5332 10.1051537 131.2535153 5342 2.0232648 36.3175025 535Ba D 5360 95.2752536 2.9764140 5371 34.6604608 46.0571141 5382 15.4891040 117.1658588 5392 5.0015895 54.0130815 5402 1.3236266 15.5784906 541end 542ecp "La_HAY/WADT (N-1) ECP" 543La nelec 46 544La ul 5450 740.9166034 -0.0864727 5461 146.6571499 -33.5168803 5472 42.3585413 -189.0709829 5482 11.1647500 -54.2464367 5492 3.7556343 -17.1351342 5502 1.2871827 -1.8092185 551La S 5520 125.6862665 2.8894943 5531 37.5768955 61.9521592 5542 12.6954869 164.8074490 5552 2.6276082 55.6954609 556La P 5570 179.1782247 4.5978412 5581 42.6195661 71.6719736 5592 13.4135957 175.8965896 5602 2.0950392 37.9136404 561La D 5620 104.7682064 2.9705496 5631 40.1930340 46.5239946 5642 18.5050798 137.4078176 5652 5.8051185 63.4945183 5662 1.4583220 18.0998654 567end 568ecp "Hf_HAY/WADT (N-1) ECP" 569Hf nelec 60 570Hf ul 5711 685.5502931 -60.0000000 5722 151.8080485 -588.4980664 5732 38.0522099 -199.7748820 5742 10.2057544 -77.2365121 5752 3.4376287 -14.6532596 5762 0.8997539 -0.6762204 577Hf S 5780 380.1096725 3.0000000 5791 724.6234505 31.3395532 5802 281.4764603 1251.6866138 5812 89.3590988 700.8900106 5822 22.9765773 266.0445845 5832 3.6700035 465.0196155 5842 3.4703000 -369.5404568 585Hf P 5860 228.3135771 2.0000000 5871 64.0878447 60.2776972 5882 20.5139289 192.2174983 5892 3.1643736 339.6460089 5902 2.9880924 -266.1066543 591Hf D 5920 143.7102399 3.0000000 5931 63.1859170 54.6576760 5942 32.0227449 217.5811427 5952 10.7674922 125.1363084 5962 3.1003260 37.6203195 597Hf F 5980 85.0395853 4.0000000 5991 41.8198820 49.6358393 6002 19.6524967 178.4657222 6012 6.0777120 82.0077173 6022 1.4776693 6.3063943 603end 604ecp "Ta_HAY/WADT (N-1) ECP" 605Ta nelec 60 606Ta ul 6071 768.2267533 -60.0000000 6082 173.5940218 -629.7129313 6092 43.7042268 -221.1750503 6102 11.6181319 -83.4769683 6112 4.0314618 -17.8370275 6122 1.0905378 -0.8160609 613Ta S 6140 365.4111559 3.0000000 6151 697.1300915 33.9798985 6162 271.7810379 1242.5776244 6172 87.3074263 706.1663884 6182 22.7492339 276.2464563 6192 3.8680082 513.2283132 6202 3.6718891 -412.9601916 621Ta P 6220 228.2107367 2.0000000 6231 62.6185462 61.8174163 6242 19.6465670 194.4975479 6252 3.3651559 307.8346671 6262 3.1497236 -230.6346381 627Ta D 6280 151.2755554 3.0000000 6291 67.9794911 55.2670978 6302 34.7474706 236.2957545 6312 11.5656425 134.4755072 6322 3.2930148 41.1401183 633Ta F 6340 82.8368029 4.0000000 6351 38.0719872 50.7533760 6362 17.4547034 162.0312877 6372 5.6785931 72.0619298 6382 1.5814041 6.0009895 639end 640ecp "W_HAY/WADT (N-1) ECP" 641W nelec 60 642W ul 6431 839.4489120 -60.0000000 6442 192.8532482 -664.1987920 6452 48.6651974 -238.6143651 6462 12.9221727 -88.4192407 6472 4.5748890 -20.6062326 6482 1.2681796 -0.9283792 649W S 6500 313.4267518 3.0000000 6511 699.3155462 39.1192967 6522 259.8923741 1180.9692974 6532 85.4999980 728.9564210 6542 22.7635925 293.5591140 6552 4.0764317 562.6731493 6562 3.8827162 -457.3807185 657W P 6580 224.3926424 2.0000000 6591 61.6736931 63.8948393 6602 19.1469043 205.8901837 6612 3.5565710 312.1427153 6622 3.3263210 -231.3961281 663W D 6640 161.5278958 3.0000000 6651 75.5814607 55.3315256 6662 38.9115852 267.1976653 6672 12.5426271 146.8485578 6682 3.4615187 44.1055243 669W F 6700 91.2102727 4.0000000 6711 45.4152756 50.3065523 6722 22.0452967 190.7363098 6732 6.9810413 91.7605552 6742 1.8380480 8.4247312 675end 676ecp "Re_HAY/WADT (N-1) ECP" 677Re nelec 60 678Re ul 6791 1833.8143836 -0.1497104 6802 414.0589456 -1669.2555781 6812 59.0349540 -346.6661129 6822 11.9177094 -96.6684892 6832 3.6531764 -11.0738567 6842 1.2764184 -0.5798552 685Re S 6860 247.0023085 3.1497104 6871 631.7195767 45.2969969 6882 249.2800441 1116.4279585 6892 84.2947315 793.6419065 6902 23.0407912 318.2099193 6912 4.2997111 586.3105025 6922 4.0974390 -475.6904164 693Re P 6940 193.6897726 2.1497104 6951 56.9308394 64.2295736 6962 18.7227602 218.8504607 6972 3.7340020 344.4189168 6982 3.5127483 -260.4727267 699Re D 7000 126.2340824 3.1497104 7011 80.7090826 46.5714868 7022 42.5529714 304.3834595 7032 13.4074494 157.1589652 7042 3.6904228 48.5701211 705Re F 7060 112.7786459 3.9569610 7071 56.7815968 52.3586781 7082 28.5831966 236.0340824 7092 8.5734158 116.5787266 7102 2.0892721 11.1050530 711end 712ecp "Os_HAY/WADT (N-1) ECP" 713Os nelec 60 714Os ul 7151 848.8743292 -0.1537293 7162 400.4640004 -1642.9695542 7172 58.0359466 -336.7954567 7182 12.0454682 -94.9839027 7192 3.4442512 -10.3516218 720Os S 7210 216.2672249 3.1537293 7221 343.8582098 25.9948233 7232 136.0523606 859.4865756 7242 35.0389457 380.1376504 7252 4.4724452 242.7010666 7262 3.7675119 -125.1753107 727Os P 7280 326.0600134 2.1537293 7291 95.6330206 62.8684275 7302 32.5261043 293.1322987 7312 3.7699730 264.4648388 7322 3.3895859 -172.6420314 733Os D 7340 131.0319929 3.1537293 7351 89.2464903 45.3399200 7362 46.3976980 335.8575032 7372 14.1866053 166.3037457 7382 3.7668843 49.0237825 739Os F 7400 134.7368148 3.9557982 7411 73.8771318 51.9521957 7422 38.1030425 314.2555866 7432 10.5337695 147.1839894 7442 2.3338246 13.9622947 745end 746ecp "Ir_HAY/WADT (N-1) ECP" 747Ir nelec 60 748Ir ul 7491 823.5880147 -0.1578014 7502 364.6613336 -1517.5270446 7512 55.7082801 -316.5306529 7522 12.0464544 -91.8880941 7532 3.5120610 -9.2241773 754Ir S 7550 188.0490770 3.1578014 7561 340.4194712 26.8322577 7572 128.2373673 800.4250007 7582 33.8644961 369.4050683 7592 4.7560005 242.4171899 7602 3.9649974 -118.2173282 761Ir P 7620 289.7291139 2.1578014 7631 87.4633789 61.9678610 7642 30.4363766 269.0581986 7652 4.0553412 231.1654793 7662 3.5525341 -133.6952667 767Ir D 7680 136.4017106 3.1578014 7691 95.0776925 45.9349803 7702 49.2258410 359.0344668 7712 15.0874145 176.4740119 7722 4.0405764 54.5155286 773Ir F 7740 127.3507908 3.9546197 7751 66.2364374 52.9773655 7762 34.4299229 274.8643383 7772 10.1995721 137.2047338 7782 2.5409702 14.8633305 779end 780ecp "Pt_HAY/WADT (N-1) ECP" 781Pt nelec 60 782Pt ul 7831 728.9394056 -0.1619268 7842 320.6567800 -1320.2873852 7852 52.8680174 -298.3178135 7862 12.0280128 -87.5837065 7872 3.5238913 -8.1493274 788Pt S 7890 409.4437358 2.7334218 7901 274.5419231 59.7024329 7912 127.5658570 891.4589550 7922 32.9036631 368.4467656 7932 5.0593880 238.0263090 7942 4.1506556 -107.0556454 795Pt P 7960 466.1728892 1.8878568 7971 120.7888259 76.0138629 7982 36.4118791 343.5511116 7992 5.6985408 119.4911786 800Pt D 8010 249.5650763 2.9343678 8021 126.6678585 59.3306571 8032 63.1430586 452.4445194 8042 17.9059470 210.4769479 8052 4.2239373 58.6254112 806Pt F 8070 121.8158799 3.9534253 8081 60.8757030 53.8555182 8092 31.4767147 247.4305133 8102 9.8811751 127.8187976 8112 2.7319874 15.3772046 812end 813ecp "Au_HAY/WADT (N-1) ECP" 814Au nelec 60 815Au ul 8161 622.6287956 -60.0000000 8172 136.2843607 -555.5292312 8182 33.1549781 -168.0019785 8192 9.9894895 -63.0399875 8202 3.0481312 -4.2516681 821Au S 8220 194.7374304 3.0000000 8231 351.5327447 38.6020880 8242 122.3270402 864.8370727 8252 32.0914617 374.9935520 8262 5.2451812 289.7910100 8272 4.4916223 -152.4532773 828Au P 8290 420.6158801 2.0000000 8301 109.4417815 73.8885625 8312 34.1714280 326.6729872 8322 5.9879750 126.5814591 833Au D 8340 219.2666158 3.0000000 8351 122.7297786 55.6793149 8362 63.1063369 449.1987335 8372 18.3684520 215.0269091 8382 4.4972844 64.0840995 839Au F 8400 108.5506037 4.0000000 8411 56.4795527 51.8065335 8422 29.2069159 231.2183113 8432 9.5440543 119.0047386 8442 2.8965118 15.3424188 845end 846