LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-27 05:43:31 +01:00
Code Releases Activity
a9a0c03732
qp2/data/basis/lanl08f

1525 lines
44 KiB
Plaintext
Raw Normal View History

Documentation in configure
2020-02-04 19:04:36 +01:00
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: LANL08(f)
! Description: LANL08(f)
! Role: orbital
! Version: 0 (Values from the Original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
SCANDIUM
S 1
1 3.7170000 1.0000000
S 1
1 1.0970000 1.0000000
S 1
1 0.4164000 1.0000000
S 1
1 0.0761000 1.0000000
S 1
1 0.0284000 1.0000000
P 1
1 10.4000000 1.0000000
P 1
1 1.3110000 1.0000000
P 1
1 0.4266000 1.0000000
P 1
1 0.0470000 1.0000000
P 1
1 0.0140000 1.0000000
D 1
1 15.1300000 1.0000000
D 1
1 4.2050000 1.0000000
D 1
1 1.3030000 1.0000000
D 1
1 0.3680000 1.0000000
D 1
1 0.0812000 1.0000000
F 1
1 1.3350000 1.0000000
TITANIUM
S 1
1 4.3720000 1.0000000
S 1
1 1.0980000 1.0000000
S 1
1 0.4178000 1.0000000
S 1
1 0.0872000 1.0000000
S 1
1 0.0314000 1.0000000
P 1
1 12.5200000 1.0000000
P 1
1 1.4910000 1.0000000
P 1
1 0.4859000 1.0000000
P 1
1 0.0530000 1.0000000
P 1
1 0.0160000 1.0000000
D 1
1 20.2100000 1.0000000
D 1
1 5.4950000 1.0000000
D 1
1 1.6990000 1.0000000
D 1
1 0.4840000 1.0000000
D 1
1 0.1157000 1.0000000
F 1
1 1.5060000 1.0000000
VANADIUM
S 1
1 4.5900000 1.0000000
S 1
1 1.4930000 1.0000000
S 1
1 0.5570000 1.0000000
S 1
1 0.0975000 1.0000000
S 1
1 0.0342000 1.0000000
P 1
1 13.7600000 1.0000000
P 1
1 1.7120000 1.0000000
P 1
1 0.5587000 1.0000000
P 1
1 0.0590000 1.0000000
P 1
1 0.0180000 1.0000000
D 1
1 25.7000000 1.0000000
D 1
1 6.5300000 1.0000000
D 1
1 2.0780000 1.0000000
D 1
1 0.6243000 1.0000000
D 1
1 0.1542000 1.0000000
F 1
1 1.7510000 1.0000000
CHROMIUM
S 1
1 5.3610000 1.0000000
S 1
1 1.4490000 1.0000000
S 1
1 0.5496000 1.0000000
S 1
1 0.1052000 1.0000000
S 1
1 0.0364000 1.0000000
P 1
1 16.4200000 1.0000000
P 1
1 1.9140000 1.0000000
P 1
1 0.6241000 1.0000000
P 1
1 0.0630000 1.0000000
P 1
1 0.0190000 1.0000000
D 1
1 28.9500000 1.0000000
D 1
1 7.7080000 1.0000000
D 1
1 2.4950000 1.0000000
D 1
1 0.7655000 1.0000000
D 1
1 0.1889000 1.0000000
F 1
1 1.9410000 1.0000000
MANGANESE
S 1
1 5.9140000 1.0000000
S 1
1 1.6050000 1.0000000
S 1
1 0.6260000 1.0000000
S 1
1 0.1115000 1.0000000
S 1
1 0.0380000 1.0000000
P 1
1 18.2000000 1.0000000
P 1
1 2.1410000 1.0000000
P 1
1 0.7009000 1.0000000
P 1
1 0.0690000 1.0000000
P 1
1 0.0210000 1.0000000
D 1
1 32.2700000 1.0000000
D 1
1 8.8750000 1.0000000
D 1
1 2.8900000 1.0000000
D 1
1 0.8761000 1.0000000
D 1
1 0.2120000 1.0000000
F 1
1 2.1950000 1.0000000
IRON
S 1
1 6.4220000 1.0000000
S 1
1 1.8260000 1.0000000
S 1
1 0.7135000 1.0000000
S 1
1 0.1021000 1.0000000
S 1
1 0.0363000 1.0000000
P 1
1 19.4800000 1.0000000
P 1
1 2.3890000 1.0000000
P 1
1 0.7795000 1.0000000
P 1
1 0.0740000 1.0000000
P 1
1 0.0220000 1.0000000
D 1
1 37.0800000 1.0000000
D 1
1 10.1000000 1.0000000
D 1
1 3.2200000 1.0000000
D 1
1 0.9628000 1.0000000
D 1
1 0.2262000 1.0000000
F 1
1 2.4620000 1.0000000
COBALT
S 1
1 7.1760000 1.0000000
S 1
1 2.0090000 1.0000000
S 1
1 0.8055000 1.0000000
S 1
1 0.1070000 1.0000000
S 1
1 0.0375000 1.0000000
P 1
1 21.3900000 1.0000000
P 1
1 2.6500000 1.0000000
P 1
1 0.8619000 1.0000000
P 1
1 0.0800000 1.0000000
P 1
1 0.0230000 1.0000000
D 1
1 39.2500000 1.0000000
D 1
1 10.7800000 1.0000000
D 1
1 3.4960000 1.0000000
D 1
1 1.0660000 1.0000000
D 1
1 0.2606000 1.0000000
F 1
1 2.7800000 1.0000000
NICKEL
S 1
1 7.6200000 1.0000000
S 1
1 2.2940000 1.0000000
S 1
1 0.8760000 1.0000000
S 1
1 0.1153000 1.0000000
S 1
1 0.0396000 1.0000000
P 1
1 23.6600000 1.0000000
P 1
1 2.8930000 1.0000000
P 1
1 0.9435000 1.0000000
P 1
1 0.0840000 1.0000000
P 1
1 0.0240000 1.0000000
D 1
1 42.7200000 1.0000000
D 1
1 11.7600000 1.0000000
D 1
1 3.8170000 1.0000000
D 1
1 1.1690000 1.0000000
D 1
1 0.2836000 1.0000000
F 1
1 3.1300000 1.0000000
COPPER
S 1
1 8.1760000 1.0000000
S 1
1 2.5680000 1.0000000
S 1
1 0.9587000 1.0000000
S 1
1 0.1153000 1.0000000
S 1
1 0.0396000 1.0000000
P 1
1 25.6300000 1.0000000
P 1
1 3.1660000 1.0000000
P 1
1 1.0230000 1.0000000
P 1
1 0.0860000 1.0000000
P 1
1 0.0240000 1.0000000
D 1
1 41.3400000 1.0000000
D 1
1 11.4200000 1.0000000
D 1
1 3.8390000 1.0000000
D 1
1 1.2300000 1.0000000
D 1
1 0.3102000 1.0000000
F 1
1 3.5250000 1.0000000
YTTRIUM
S 1
1 1.7510000 1.0000000
S 1
1 1.1430000 1.0000000
S 1
1 0.3581000 1.0000000
S 1
1 0.1058000 1.0000000
S 1
1 0.0318000 1.0000000
P 1
1 3.8840000 1.0000000
P 1
1 0.7660000 1.0000000
P 1
1 0.2890000 1.0000000
P 1
1 0.0629000 1.0000000
P 1
1 0.0223000 1.0000000
D 1
1 1.5230000 1.0000000
D 1
1 0.5634000 1.0000000
D 1
1 0.1834000 1.0000000
D 1
1 0.0569000 1.0000000
F 1
1 0.8350000 1.0000000
ZIRCONIUM
S 1
1 1.9760000 1.0000000
S 1
1 1.1540000 1.0000000
S 1
1 0.3910000 1.0000000
S 1
1 0.1001000 1.0000000
S 1
1 0.0334000 1.0000000
P 1
1 4.1920000 1.0000000
P 1
1 0.8764000 1.0000000
P 1
1 0.2972000 1.0000000
P 1
1 0.0724000 1.0000000
P 1
1 0.0243000 1.0000000
D 1
1 2.2690000 1.0000000
D 1
1 0.7855000 1.0000000
D 1
1 0.2615000 1.0000000
D 1
1 0.0802000 1.0000000
F 1
1 0.8750000 1.0000000
NIOBIUM
S 1
1 2.1820000 1.0000000
S 1
1 1.2090000 1.0000000
S 1
1 0.4165000 1.0000000
S 1
1 0.1454000 1.0000000
S 1
1 0.0392000 1.0000000
P 1
1 4.5190000 1.0000000
P 1
1 0.9406000 1.0000000
P 1
1 0.3492000 1.0000000
P 1
1 0.0752000 1.0000000
P 1
1 0.0247000 1.0000000
D 1
1 3.4660000 1.0000000
D 1
1 0.9938000 1.0000000
D 1
1 0.3350000 1.0000000
D 1
1 0.1024000 1.0000000
F 1
1 0.9520000 1.0000000
MOLYBDENUM
S 1
1 2.3610000 1.0000000
S 1
1 1.3090000 1.0000000
S 1
1 0.4500000 1.0000000
S 1
1 0.1681000 1.0000000
S 1
1 0.0423000 1.0000000
P 1
1 4.8950000 1.0000000
P 1
1 1.0440000 1.0000000
P 1
1 0.3877000 1.0000000
P 1
1 0.0780000 1.0000000
P 1
1 0.0247000 1.0000000
D 1
1 2.9930000 1.0000000
D 1
1 1.0630000 1.0000000
D 1
1 0.3721000 1.0000000
D 1
1 0.1178000 1.0000000
F 1
1 1.0430000 1.0000000
TECHNETIUM
S 1
1 2.3420000 1.0000000
S 1
1 1.6340000 1.0000000
S 1
1 0.5094000 1.0000000
S 1
1 0.1706000 1.0000000
S 1
1 0.0435000 1.0000000
P 1
1 5.2780000 1.0000000
P 1
1 1.1560000 1.0000000
P 1
1 0.4302000 1.0000000
P 1
1 0.0895000 1.0000000
P 1
1 0.0246000 1.0000000
D 1
1 4.6320000 1.0000000
D 1
1 1.2790000 1.0000000
D 1
1 0.4425000 1.0000000
D 1
1 0.1364000 1.0000000
F 1
1 1.1340000 1.0000000
RUTHENIUM
S 1
1 2.5650000 1.0000000
S 1
1 1.5080000 1.0000000
S 1
1 0.5129000 1.0000000
S 1
1 0.1362000 1.0000000
S 1
1 0.0417000 1.0000000
P 1
1 4.8590000 1.0000000
P 1
1 1.2190000 1.0000000
P 1
1 0.4413000 1.0000000
P 1
1 0.0830000 1.0000000
P 1
1 0.0250000 1.0000000
D 1
1 4.1950000 1.0000000
D 1
1 1.3770000 1.0000000
D 1
1 0.4828000 1.0000000
D 1
1 0.1501000 1.0000000
F 1
1 1.2350000 1.0000000
RHODIUM
S 1
1 2.6460000 1.0000000
S 1
1 1.7510000 1.0000000
S 1
1 0.5713000 1.0000000
S 1
1 0.1438000 1.0000000
S 1
1 0.0428000 1.0000000
P 1
1 5.4400000 1.0000000
P 1
1 1.3290000 1.0000000
P 1
1 0.4845000 1.0000000
P 1
1 0.0869000 1.0000000
P 1
1 0.0257000 1.0000000
D 1
1 3.6690000 1.0000000
D 1
1 1.4230000 1.0000000
D 1
1 0.5091000 1.0000000
D 1
1 0.1610000 1.0000000
F 1
1 1.3500000 1.0000000
PALLADIUM
S 1
1 2.7870000 1.0000000
S 1
1 1.9650000 1.0000000
S 1
1 0.6243000 1.0000000
S 1
1 0.1496000 1.0000000
S 1
1 0.0436000 1.0000000
P 1
1 5.9990000 1.0000000
P 1
1 1.4430000 1.0000000
P 1
1 0.5264000 1.0000000
P 1
1 0.0899000 1.0000000
P 1
1 0.0262000 1.0000000
D 1
1 6.0910000 1.0000000
D 1
1 1.7190000 1.0000000
D 1
1 0.6056000 1.0000000
D 1
1 0.1883000 1.0000000
F 1
1 1.4720000 1.0000000
SILVER
S 1
1 2.9500000 1.0000000
S 1
1 2.1490000 1.0000000
S 1
1 0.6684000 1.0000000
S 1
1 0.0997000 1.0000000
S 1
1 0.0347000 1.0000000
P 1
1 6.5530000 1.0000000
P 1
1 1.5650000 1.0000000
P 1
1 0.5748000 1.0000000
P 1
1 0.0833000 1.0000000
P 1
1 0.0252000 1.0000000
D 1
1 3.3910000 1.0000000
D 1
1 1.5990000 1.0000000
D 1
1 0.6282000 1.0000000
D 1
1 0.2108000 1.0000000
F 1
1 1.6110000 1.0000000
LANTHANUM
S 1
1 0.9167000 1.0000000
S 1
1 0.7427000 1.0000000
S 1
1 0.2237000 1.0000000
S 1
1 0.0792000 1.0000000
S 1
1 0.0239000 1.0000000
P 1
1 1.5540000 1.0000000
P 1
1 0.5622000 1.0000000
P 1
1 0.2125000 1.0000000
P 1
1 0.0483000 1.0000000
P 1
1 0.0179000 1.0000000
D 1
1 0.4524000 1.0000000
D 1
1 0.1602000 1.0000000
D 1
1 0.0531000 1.0000000
F 1
1 0.5910000 1.0000000
HAFNIUM
S 1
1 1.9500000 1.0000000
S 1
1 1.1830000 1.0000000
S 1
1 0.3897000 1.0000000
S 1
1 0.1656000 1.0000000
S 1
1 0.0424000 1.0000000
P 1
1 1.9720000 1.0000000
P 1
1 1.3540000 1.0000000
P 1
1 0.3427000 1.0000000
P 1
1 0.0804000 1.0000000
P 1
1 0.0274000 1.0000000
D 1
1 0.8226000 1.0000000
D 1
1 0.2585000 1.0000000
D 1
1 0.0762000 1.0000000
F 1
1 0.7840000 1.0000000
TANTALUM
S 1
1 2.0440000 1.0000000
S 1
1 1.2670000 1.0000000
S 1
1 0.4157000 1.0000000
S 1
1 0.1671000 1.0000000
S 1
1 0.0482000 1.0000000
P 1
1 2.5650000 1.0000000
P 1
1 1.2290000 1.0000000
P 1
1 0.4244000 1.0000000
P 1
1 0.0840000 1.0000000
P 1
1 0.0280000 1.0000000
D 1
1 0.8948000 1.0000000
D 1
1 0.2989000 1.0000000
D 1
1 0.0935000 1.0000000
F 1
1 0.7900000 1.0000000
TUNGSTEN
S 1
1 2.1370000 1.0000000
S 1
1 1.3470000 1.0000000
S 1
1 0.4366000 1.0000000
S 1
1 0.1883000 1.0000000
S 1
1 0.0518000 1.0000000
P 1
1 3.0050000 1.0000000
P 1
1 1.2280000 1.0000000
P 1
1 0.4010000 1.0000000
P 1
1 0.0900000 1.0000000
P 1
1 0.0280000 1.0000000
D 1
1 0.9519000 1.0000000
D 1
1 0.3270000 1.0000000
D 1
1 0.1054000 1.0000000
F 1
1 0.8230000 1.0000000
RHENIUM
S 1
1 2.1850000 1.0000000
S 1
1 1.4510000 1.0000000
S 1
1 0.4585000 1.0000000
S 1
1 0.2314000 1.0000000
S 1
1 0.0566000 1.0000000
P 1
1 3.3580000 1.0000000
P 1
1 1.2710000 1.0000000
P 1
1 0.4644000 1.0000000
P 1
1 0.0890000 1.0000000
P 1
1 0.0280000 1.0000000
D 1
1 1.1160000 1.0000000
D 1
1 0.4267000 1.0000000
D 1
1 0.1378000 1.0000000
F 1
1 0.8690000 1.0000000
OSMIUM
S 1
1 2.2220000 1.0000000
S 1
1 1.4960000 1.0000000
S 1
1 0.4774000 1.0000000
S 1
1 0.2437000 1.0000000
S 1
1 0.0583000 1.0000000
P 1
1 2.5180000 1.0000000
P 1
1 1.4600000 1.0000000
P 1
1 0.4923000 1.0000000
P 1
1 0.0980000 1.0000000
P 1
1 0.0290000 1.0000000
D 1
1 1.1830000 1.0000000
D 1
1 0.4492000 1.0000000
D 1
1 0.1463000 1.0000000
F 1
1 0.8860000 1.0000000
IRIDIUM
S 1
1 2.3500000 1.0000000
S 1
1 1.5820000 1.0000000
S 1
1 0.5018000 1.0000000
S 1
1 0.2500000 1.0000000
S 1
1 0.0598000 1.0000000
P 1
1 2.7920000 1.0000000
P 1
1 1.5410000 1.0000000
P 1
1 0.5100000 1.0000000
P 1
1 0.0980000 1.0000000
P 1
1 0.0290000 1.0000000
D 1
1 1.2400000 1.0000000
D 1
1 0.4647000 1.0000000
D 1
1 0.1529000 1.0000000
F 1
1 0.9380000 1.0000000
PLATINUM
S 1
1 2.5470000 1.0000000
S 1
1 1.6140000 1.0000000
S 1
1 0.5167000 1.0000000
S 1
1 0.2651000 1.0000000
S 1
1 0.0580000 1.0000000
P 1
1 2.9110000 1.0000000
P 1
1 1.8360000 1.0000000
P 1
1 0.5982000 1.0000000
P 1
1 0.0996000 1.0000000
P 1
1 0.0290000 1.0000000
D 1
1 1.2430000 1.0000000
D 1
1 0.4271000 1.0000000
D 1
1 0.1370000 1.0000000
F 1
1 0.9930000 1.0000000
GOLD
S 1
1 2.8090000 1.0000000
S 1
1 1.5950000 1.0000000
S 1
1 0.5327000 1.0000000
S 1
1 0.2826000 1.0000000
S 1
1 0.0598000 1.0000000
P 1
1 3.6840000 1.0000000
P 1
1 1.6660000 1.0000000
P 1
1 0.5989000 1.0000000
P 1
1 0.0977000 1.0000000
P 1
1 0.0279000 1.0000000
D 1
1 1.2870000 1.0000000
D 1
1 0.4335000 1.0000000
D 1
1 0.1396000 1.0000000
F 1
1 1.0500000 1.0000000
$END
$ECP
SC-ECP GEN 10 2
3 ----- d-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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
Y-ECP GEN 28 3
5 ----- f-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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
LA-ECP GEN 46 3
6 ----- f-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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-ul 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
$END
Copy Permalink