! this file include three basis sets described below. ! 321LAN(3-21G:H,Li-F,Na-Cl,K-Ca,Ga-Br,Rb-Sr,In,-I,Cs. LANL2DZ:Sc-Zn,Y-Cd,La,Lu-Au,Pb,Bi,U-Pu.) ! 631dLAN(6-31(d):H,Li-F,Na-Cl,K-Ca. LANL2DZ:Sc-Zn,Y-Cd,La,Lu-Au,Pb,Bi,U-Pu.) ! 6311dLAN(6-311(d):H,Li-F,Na-Cl,K-Ca,Ga-Br,I. LANL2DZ:Sc-Zn,Rb-Te,Cs-Au,Pb,Bi,U-Pu.) H 321LAN S 2 1 5.447178000 0.1562850000 2 0.8245470000 0.9046910000 S 1 1 0.1831920000 1.000000000 Li 321LAN S 3 1 36.83820000 0.6966860000E-01 2 5.481720000 0.3813460000 3 1.113270000 0.6817020000 L 2 1 0.5402050000 -0.2631270000 0.1615460000 2 0.1022550000 1.143390000 0.9156630000 L 1 1 0.2856500000E-01 1.000000000 1.000000000 Be 321LAN S 3 1 71.88760000 0.6442630000E-01 2 10.72890000 0.3660960000 3 2.222050000 0.6959340000 L 2 1 1.295480000 -0.4210640000 0.2051320000 2 0.2688810000 1.224070000 0.8825280000 L 1 1 0.7735000000E-01 1.000000000 1.000000000 B 321LAN S 3 1 116.4340000 0.6296050000E-01 2 17.43140000 0.3633040000 3 3.680160000 0.6972550000 L 2 1 2.281870000 -0.3686620000 0.2311520000 2 0.4652480000 1.199440000 0.8667640000 L 1 1 0.1243280000 1.000000000 1.000000000 C 321LAN S 3 1 172.2560000 0.6176690000E-01 2 25.91090000 0.3587940000 3 5.533350000 0.7007130000 L 2 1 3.664980000 -0.3958970000 0.2364600000 2 0.7705450000 1.215840000 0.8606190000 L 1 1 0.1958570000 1.000000000 1.000000000 N 321LAN S 3 1 242.7660000 0.5986570000E-01 2 36.48510000 0.3529550000 3 7.814490000 0.7065130000 L 2 1 5.425220000 -0.4133010000 0.2379720000 2 1.149150000 1.224420000 0.8589530000 L 1 1 0.2832050000 1.000000000 1.000000000 O 321LAN S 3 1 322.0370000 0.5923940000E-01 2 48.43080000 0.3515000000 3 10.42060000 0.7076580000 L 2 1 7.402940000 -0.4044530000 0.2445860000 2 1.576200000 1.221560000 0.8539550000 L 1 1 0.3736840000 1.000000000 1.000000000 F 321LAN S 3 1 413.8010000 0.5854830000E-01 2 62.24460000 0.3493080000 3 13.43400000 0.7096320000 L 2 1 9.777590000 -0.4073270000 0.2466800000 2 2.086170000 1.223140000 0.8523210000 L 1 1 0.4823830000 1.000000000 1.000000000 Na 321LAN S 3 1 547.6130000 0.6749110000E-01 2 82.06780000 0.3935050000 3 17.69170000 0.6656050000 L 3 1 17.54070000 -0.1119370000 0.1282330000 2 3.793980000 0.2546540000 0.4715330000 3 0.9064410000 0.8444170000 0.6042730000 L 2 1 0.5018240000 -0.2196600000 0.9066500000E-02 2 0.6094580000E-01 1.089120000 0.9972020000 L 1 1 0.2443490000E-01 1.000000000 1.000000000 Mg 321LAN S 3 1 652.8410000 0.6759820000E-01 2 98.38050000 0.3917780000 3 21.29960000 0.6666610000 L 3 1 23.37270000 -0.1102460000 0.1210140000 2 5.199530000 0.1841190000 0.4628100000 3 1.315080000 0.8963990000 0.6069070000 L 2 1 0.6113490000 -0.3611010000 0.2426330000E-01 2 0.1418410000 1.215050000 0.9866730000 L 1 1 0.4640110000E-01 1.000000000 1.000000000 Al 321LAN S 3 1 775.7370000 0.6683470000E-01 2 116.9520000 0.3890610000 3 25.33260000 0.6694680000 L 3 1 29.47960000 -0.1079020000 0.1175740000 2 6.633140000 0.1462450000 0.4611740000 3 1.726750000 0.9237300000 0.6055350000 L 2 1 0.9461600000 -0.3203270000 0.5193830000E-01 2 0.2025060000 1.184120000 0.9726600000 L 1 1 0.6390880000E-01 1.000000000 1.000000000 Si 321LAN S 3 1 910.6550000 0.6608230000E-01 2 137.3360000 0.3862290000 3 29.76010000 0.6723800000 L 3 1 36.67160000 -0.1045110000 0.1133550000 2 8.317290000 0.1074100000 0.4575780000 3 2.216450000 0.9514460000 0.6074270000 L 2 1 1.079130000 -0.3761080000 0.6710300000E-01 2 0.3024220000 1.251650000 0.9568830000 L 1 1 0.9333920000E-01 1.000000000 1.000000000 P 321LAN S 3 1 1054.900000 0.6554100000E-01 2 159.1950000 0.3840360000 3 34.53040000 0.6745410000 L 3 1 44.28660000 -0.1021300000 0.1108510000 2 10.10190000 0.8159200000E-01 0.4564950000 3 2.739970000 0.9697880000 0.6069360000 L 2 1 1.218650000 -0.3714950000 0.9158200000E-01 2 0.3955460000 1.270990000 0.9349240000 L 1 1 0.1228110000 1.000000000 1.000000000 S 321LAN S 3 1 1210.620000 0.6500700000E-01 2 182.7470000 0.3820400000 3 39.66730000 0.6765450000 L 3 1 52.22360000 -0.1003100000 0.1096460000 2 11.96290000 0.6508800000E-01 0.4576490000 3 3.289110000 0.9814550000 0.6042610000 L 2 1 1.223840000 -0.2860890000 0.1647770000 2 0.4573030000 1.228060000 0.8708550000 L 1 1 0.1422690000 1.000000000 1.000000000 Cl 321LAN S 3 1 1376.400000 0.6458270000E-01 2 207.8570000 0.3803630000 3 45.15540000 0.6781900000 L 3 1 60.80140000 -0.9876390000E-01 0.1085980000 2 13.97650000 0.5113380000E-01 0.4586820000 3 3.887100000 0.9913370000 0.6019620000 L 2 1 1.352990000 -0.2224010000 0.2192160000 2 0.5269550000 1.182520000 0.8223210000 L 1 1 0.1667140000 1.000000000 1.000000000 K 321LAN S 3 1 1721.175500 0.6487470000E-01 2 260.0163300 0.3808593000 3 56.62455400 0.6773681000 L 3 1 71.55720000 -0.1093429000 0.1339654000 2 15.43894000 0.1130640000 0.5302673000 3 4.474551000 0.9462575000 0.5117992000 L 3 1 4.121275000 -0.2699730000 0.1994922000E-01 2 1.188621000 0.3646323000 0.4340213000 3 0.3756740000 0.8107533000 0.6453226000 L 2 1 0.2445770000 -0.2688250000 0.3081035000E-03 2 0.3897200000E-01 1.128983000 0.9998787000 L 1 1 0.1606300000E-01 1.000000000 1.000000000 Ca 321LAN S 3 1 1915.434800 0.6462400000E-01 2 289.5332400 0.3798380000 3 63.10635200 0.6783290000 L 3 1 80.39744000 -0.1093030000 0.1354330000 2 17.33075000 0.1089000000 0.5372220000 3 5.083624000 0.9492770000 0.5018040000 L 3 1 4.782229000 -0.2816070000 0.1900900000E-01 2 1.462558000 0.3410510000 0.4360380000 3 0.4792230000 0.8381040000 0.6386710000 L 2 1 0.4396820000 -0.2697050000 0.3080000000E-03 2 0.5913000000E-01 1.113293000 0.9998960000 L 1 1 0.2389700000E-01 1.000000000 1.000000000 Sc 321LAN S 3 1 3.717000000 -0.3926292000 2 1.097000000 0.7147339000 3 0.4164000000 0.5509400000 S 4 1 3.717000000 0.2197446000 2 1.097000000 -0.4546067000 3 0.4164000000 -0.6938181000 4 0.7610000000E-01 1.126017200 S 1 1 0.2840000000E-01 1.000000000 P 3 1 10.40000000 -0.4926150000E-01 2 1.311000000 0.6071965000 3 0.4266000000 0.4917582000 P 1 1 0.4700000000E-01 1.000000000 P 1 1 0.1400000000E-01 1.000000000 D 4 1 15.13000000 0.3792910000E-01 2 4.205000000 0.1738360000 3 1.303000000 0.4268057000 4 0.3680000000 0.6238539000 D 1 1 0.8120000000E-01 1.000000000 Ti 321LAN S 3 1 4.372000000 -0.3637098000 2 1.098000000 0.8184533000 3 0.4178000000 0.4184526000 S 4 1 4.372000000 0.2049027000 2 1.098000000 -0.5575413000 3 0.4178000000 -0.5893652000 4 0.8720000000E-01 1.145166100 S 1 1 0.3140000000E-01 1.000000000 P 3 1 12.52000000 -0.4569080000E-01 2 1.491000000 0.6203313000 3 0.4859000000 0.4765329000 P 1 1 0.5300000000E-01 1.000000000 P 1 1 0.1600000000E-01 1.000000000 D 4 1 20.21000000 0.3416820000E-01 2 5.495000000 0.1710006000 3 1.699000000 0.4405849000 4 0.4840000000 0.6114246000 D 1 1 0.1157000000 1.000000000 V 321LAN S 3 1 4.590000000 -0.4277302000 2 1.493000000 0.7069691000 3 0.5570000000 0.5895813000 S 4 1 4.590000000 0.2501081000 2 1.493000000 -0.4697777000 3 0.5570000000 -0.7129415000 4 0.9750000000E-01 1.100656900 S 1 1 0.3420000000E-01 1.000000000 P 3 1 13.76000000 -0.4823120000E-01 2 1.712000000 0.6141161000 3 0.5587000000 0.4838342000 P 1 1 0.5900000000E-01 1.000000000 P 1 1 0.1800000000E-01 1.000000000 D 4 1 25.70000000 0.3310330000E-01 2 6.530000000 0.1795753000 3 2.078000000 0.4373062000 4 0.6243000000 0.5984860000 D 1 1 0.1542000000 1.000000000 Cr 321LAN S 3 1 5.361000000 -0.3805689000 2 1.449000000 0.7795625000 3 0.5496000000 0.4730777000 S 4 1 5.361000000 0.2203111000 2 1.449000000 -0.5423391000 3 0.5496000000 -0.6047716000 4 0.1052000000 1.113665700 S 1 1 0.3640000000E-01 1.000000000 P 3 1 16.42000000 -0.4613970000E-01 2 1.914000000 0.6109965000 3 0.6241000000 0.4859635000 P 1 1 0.6300000000E-01 1.000000000 P 1 1 0.1900000000E-01 1.000000000 D 4 1 28.95000000 0.3377870000E-01 2 7.708000000 0.1780345000 3 2.495000000 0.4370008000 4 0.7655000000 0.5941795000 D 1 1 0.1889000000 1.000000000 Mn 321LAN S 3 1 5.914000000 -0.3764508000 2 1.605000000 0.7724789000 3 0.6260000000 0.4769346000 S 4 1 5.914000000 0.2119966000 2 1.605000000 -0.5199472000 3 0.6260000000 -0.5857681000 4 0.1115000000 1.100396400 S 1 1 0.3800000000E-01 1.000000000 P 3 1 18.20000000 -0.4479010000E-01 2 2.141000000 0.6260311000 3 0.7009000000 0.4696329000 P 1 1 0.6900000000E-01 1.000000000 P 1 1 0.2100000000E-01 1.000000000 D 4 1 32.27000000 0.3415800000E-01 2 8.875000000 0.1761105000 3 2.890000000 0.4394298000 4 0.8761000000 0.5943271000 D 1 1 0.2120000000 1.000000000 Fe 321LAN S 3 1 6.422000000 -0.3927882000 2 1.826000000 0.7712643000 3 0.7135000000 0.4920228000 S 4 1 6.422000000 0.1786877000 2 1.826000000 -0.4194032000 3 0.7135000000 -0.4568185000 4 0.1021000000 1.103504800 S 1 1 0.3630000000E-01 1.000000000 P 3 1 19.48000000 -0.4702820000E-01 2 2.389000000 0.6248841000 3 0.7795000000 0.4722542000 P 1 1 0.7400000000E-01 1.000000000 P 1 1 0.2200000000E-01 1.000000000 D 4 1 37.08000000 0.3290000000E-01 2 10.10000000 0.1787418000 3 3.220000000 0.4487657000 4 0.9628000000 0.5876361000 D 1 1 0.2262000000 1.000000000 Co 321LAN S 3 1 7.176000000 -0.3856734000 2 2.009000000 0.7453116000 3 0.8055000000 0.5091819000 S 4 1 7.176000000 0.1736161000 2 2.009000000 -0.3970442000 3 0.8055000000 -0.4630622000 4 0.1070000000 1.089965400 S 1 1 0.3750000000E-01 1.000000000 P 3 1 21.39000000 -0.4804130000E-01 2 2.650000000 0.6222337000 3 0.8619000000 0.4758042000 P 1 1 0.8000000000E-01 1.000000000 P 1 1 0.2300000000E-01 1.000000000 D 4 1 39.25000000 0.3615410000E-01 2 10.78000000 0.1896744000 3 3.496000000 0.4524981000 4 1.066000000 0.5710427000 D 1 1 0.2606000000 1.000000000 Ni 321LAN S 3 1 7.620000000 -0.4082550000 2 2.294000000 0.7455308000 3 0.8760000000 0.5325721000 S 4 1 7.620000000 0.1872591000 2 2.294000000 -0.3966964000 3 0.8760000000 -0.4954003000 4 0.1153000000 1.084434300 S 1 1 0.3960000000E-01 1.000000000 P 3 1 23.66000000 -0.4815580000E-01 2 2.893000000 0.6258473000 3 0.9435000000 0.4715158000 P 1 1 0.8400000000E-01 1.000000000 P 1 1 0.2400000000E-01 1.000000000 D 4 1 42.72000000 0.3726990000E-01 2 11.76000000 0.1956103000 3 3.817000000 0.4561273000 4 1.169000000 0.5621587000 D 1 1 0.2836000000 1.000000000 Cu 321LAN S 3 1 8.176000000 -0.4210260000 2 2.568000000 0.7385924000 3 0.9587000000 0.5525692000 S 4 1 8.176000000 0.1787665000 2 2.568000000 -0.3592273000 3 0.9587000000 -0.4704825000 4 0.1153000000 1.080740700 S 1 1 0.3960000000E-01 1.000000000 P 3 1 25.63000000 -0.4891730000E-01 2 3.166000000 0.6272854000 3 1.023000000 0.4716188000 P 1 1 0.8600000000E-01 1.000000000 P 1 1 0.2400000000E-01 1.000000000 D 4 1 41.34000000 0.4654240000E-01 2 11.42000000 0.2227824000 3 3.839000000 0.4539059000 4 1.230000000 0.5314769000 D 1 1 0.3102000000 1.000000000 Zn 321LAN S 2 1 0.7997000000 -0.6486112000 2 0.1752000000 1.313829100 S 1 1 0.5560000000E-01 1.000000000 P 1 1 0.1202000000 1.000000000 P 1 1 0.3510000000E-01 1.000000000 D 4 1 68.85000000 0.2585320000E-01 2 18.32000000 0.1651195000 3 5.922000000 0.4468212000 4 1.927000000 0.5831080000 D 1 1 0.5528000000 1.000000000 Ga 321LAN S 3 1 4751.897900 0.6284000000E-01 2 718.9205400 0.3736110000 3 157.4459200 0.6843630000 L 3 1 209.5834000 -0.1115160000 0.1442660000 2 45.69171000 0.9269600000E-01 0.5731780000 3 14.13297000 0.9622870000 0.4490860000 L 3 1 14.59954000 0.2910290000 0.2656200000E-01 2 4.860842000 -0.3231880000 0.4833140000 3 1.549111000 -0.8643910000 0.5924300000 D 3 1 21.29253000 0.1619900000 2 5.393166000 0.5116740000 3 1.333883000 0.5898730000 L 2 1 1.267943000 -0.2851310000 0.3018300000E-01 2 0.1883990000 1.128022000 0.9884660000 L 1 1 0.5723700000E-01 1.000000000 1.000000000 Ge 321LAN S 3 1 5073.749900 0.6272500000E-01 2 767.7241700 0.3731670000 3 168.1888100 0.6847870000 L 3 1 224.4360000 -0.1115150000 0.1446400000 2 48.95543000 0.9120000000E-01 0.5753800000 3 15.18370000 0.9634490000 0.4459950000 L 3 1 15.91257000 -0.2895650000 0.2297300000E-01 2 5.441437000 0.2938830000 0.4732450000 3 1.742603000 0.8891990000 0.6032780000 D 3 1 24.32142100 0.1577990000 2 6.223814000 0.5114920000 3 1.588737000 0.5857700000 L 2 1 1.466538000 -0.3967340000 0.2789300000E-01 2 0.2630930000 1.190670000 0.9874900000 L 1 1 0.8482100000E-01 1.000000000 1.000000000 As 321LAN S 3 1 5407.613800 0.6260100000E-01 2 818.1743600 0.3727790000 3 179.2656900 0.6851840000 L 3 1 237.7783000 -0.1128380000 0.1496800000 2 54.25662000 0.8722700000E-01 0.5623220000 3 16.32803000 0.9681880000 0.4593230000 L 3 1 17.10185000 -0.2914540000 0.2568600000E-01 2 5.805144000 0.2969620000 0.4833970000 3 1.902084000 0.8865790000 0.5887850000 D 3 1 27.43720900 0.1544950000 2 7.084044000 0.5114320000 3 1.855823000 0.5821940000 L 2 1 1.675404000 -0.5057610000 0.2528200000E-01 2 0.3416560000 1.251764000 0.9874330000 L 1 1 0.1136300000 1.000000000 1.000000000 Se 321LAN S 3 1 5751.321500 0.6249300000E-01 2 870.2572100 0.3723680000 3 190.7294900 0.6855800000 L 3 1 255.0164000 -0.1119080000 0.1461490000 2 55.57654000 0.9099900000E-01 0.5813710000 3 17.35661000 0.9636680000 0.4374600000 L 3 1 18.44568000 -0.2917930000 0.2442100000E-01 2 6.328759000 0.2846210000 0.4833650000 3 2.096758000 0.8973050000 0.5879040000 D 3 1 30.62746400 0.1519860000 2 7.971276000 0.5116400000 3 2.134810000 0.5786940000 L 2 1 1.872633000 -0.5677640000 0.2825500000E-01 2 0.4174740000 1.294127000 0.9849060000 L 1 1 0.1370910000 1.000000000 1.000000000 Br 321LAN S 3 1 6103.289900 0.6241800000E-01 2 923.6974300 0.3720410000 3 202.5203100 0.6858730000 L 3 1 270.6015000 -0.1121490000 0.1477510000 2 58.25357000 0.9314500000E-01 0.6010560000 3 18.46933000 0.9616790000 0.4128700000 L 3 1 19.76142000 -0.2938700000 0.2500700000E-01 2 6.821752000 0.2802660000 0.4866100000 3 2.291629000 0.9020360000 0.5824230000 D 3 1 33.96509700 0.1496670000 2 8.900831000 0.5117480000 3 2.428436000 0.5759150000 L 2 1 2.131206000 -0.6518030000 0.2870800000E-01 2 0.4993540000 1.336012000 0.9840700000 L 1 1 0.1647640000 1.000000000 1.000000000 Rb 321LAN S 3 1 6816.722500 0.6249600000E-01 2 1033.000700 0.3719500000 3 226.9086100 0.6857290000 L 3 1 304.1283000 -0.1123300000 0.1484410000 2 66.26058000 0.9075100000E-01 0.5891250000 3 20.91945000 0.9639410000 0.4258250000 L 3 1 22.46533000 -0.3004850000 0.2445400000E-01 2 7.877468000 0.2783570000 0.4944540000 3 2.705271000 0.9076100000 0.5718570000 D 3 1 40.86603100 0.1466040000 2 10.84088500 0.5127250000 3 3.050834000 0.5699800000 L 3 1 2.692116000 -0.3311620000 0.1190100000E-01 2 0.7230560000 0.5096990000 0.4951730000 3 0.2598380000 0.6982460000 0.5737240000 L 2 1 0.1897140000 -0.2711930000 0.3080000000E-03 2 0.3399700000E-01 1.141550000 0.9998650000 L 1 1 0.1471200000E-01 1.000000000 1.000000000 Sr 321LAN S 3 1 7215.473500 0.6228200000E-01 2 1092.851900 0.3713100000 3 239.9818200 0.6864440000 L 3 1 322.1246000 -0.1122350000 0.1488370000 2 70.09046000 0.8954400000E-01 0.5919470000 3 22.17641000 0.9648130000 0.4221710000 L 3 1 23.92763000 -0.3024720000 0.2483700000E-01 2 8.475114000 0.2700840000 0.4934780000 3 2.942934000 0.9159200000 0.5709830000 D 3 1 44.56611500 0.1451270000 2 11.88148900 0.5130680000 3 3.387558000 0.5676640000 L 3 1 2.940966000 -0.3519850000 0.9723000000E-02 2 0.8523560000 0.4972550000 0.4983220000 3 0.3215370000 0.7238600000 0.5650560000 L 2 1 0.3480420000 -0.2851470000 0.3080000000E-03 2 0.4817700000E-01 1.120939000 0.9998930000 L 1 1 0.2180300000E-01 1.000000000 1.000000000 Y 321LAN S 3 1 1.751000000 -1.161790500 2 1.143000000 1.295887700 3 0.3581000000 0.7115125000 S 4 1 1.751000000 0.9683123000 2 1.143000000 -1.134636700 3 0.3581000000 -1.191405400 4 0.1058000000 0.9281063000 S 1 1 0.3180000000E-01 1.000000000 P 3 1 3.884000000 -0.8206010000E-01 2 0.7660000000 0.6756413000 3 0.2890000000 0.4195482000 P 2 1 0.2896000000 -0.1501080000 2 0.6290000000E-01 1.068692600 P 1 1 0.2230000000E-01 1.000000000 D 3 1 1.523000000 0.1074843000 2 0.5634000000 0.4563954000 3 0.1834000000 0.6039855000 D 1 1 0.5690000000E-01 1.000000000 Zr 321LAN S 3 1 1.976000000 -0.9206745000 2 1.154000000 1.092903300 3 0.3910000000 0.6795621000 S 4 1 1.976000000 0.7506060000 2 1.154000000 -0.9810826000 3 0.3910000000 -1.022515100 4 0.1001000000 1.086003800 S 1 1 0.3340000000E-01 1.000000000 P 3 1 4.192000000 -0.9425540000E-01 2 0.8764000000 0.6783675000 3 0.3263000000 0.4246618000 P 2 1 0.2972000000 -0.1527401000 2 0.7240000000E-01 1.077718500 P 1 1 0.2430000000E-01 1.000000000 D 3 1 2.269000000 0.5997410000E-01 2 0.7855000000 0.4734158000 3 0.2615000000 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