/usr/share/nwchem/libraries/cc-pvtz-pp is in nwchem-data 6.3+r1-1build1.
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# Elements References
# -------- ----------
# Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys. 119, 11099 (2003).
# Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and
# M. Dolg, J. Chem. Phys. 119, 11113 (2003).
# Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
basis "Cu_cc-pVTZ-PP" SPHERICAL
Cu S
1946.3500000 0.0001730 -0.0000430 -0.0000850 -0.0003310
277.9450000 0.0009580 -0.0001730 -0.0004180 0.0007840
60.0108000 -0.0139320 0.0021820 0.0051250 -0.0199370
37.5138000 0.0666720 -0.0132150 -0.0280790 -0.0064730
10.9688000 -0.4144860 0.0954600 0.2066260 0.4304630
2.3353600 0.7319850 -0.2048920 -0.6763950 -2.3103570
0.9775800 0.4735590 -0.2429550 0.0068900 2.2981990
0.1858870 0.0288600 0.2128160 1.6771590 0.3918090
0.0948510 -0.0143780 0.5320730 -0.4592680 -2.2238270
Cu S
0.0403630 1.0000000
Cu P
395.0250000 0.0002060 -0.0000510 -0.0001220 -0.0003940
64.7808000 0.0038720 -0.0007000 -0.0012420 -0.0013450
17.8335000 -0.0831640 0.0170850 0.0352160 0.0791750
4.3595800 0.3467890 -0.0814680 -0.1894850 -0.5949390
2.0181600 0.4867620 -0.1198010 -0.2432280 -0.4104190
0.9023120 0.2722850 -0.0599620 0.0252340 1.0418980
0.3122900 0.0339860 0.2354600 0.5801290 0.3430100
0.1156800 -0.0036900 0.5603760 0.4825400 -0.8397400
Cu P
0.0417450 1.0000000
Cu D
134.0680000 0.0029660 -0.0036790 0.0045260
42.2407000 0.0273300 -0.0338610 0.0423250
16.5467000 0.1001680 -0.1283960 0.1662100
7.0122700 0.2319250 -0.3011240 0.4031220
3.0244600 0.3392610 -0.3197480 0.0713050
1.2646100 0.3452250 0.0845510 -0.7108880
0.4962380 0.2466370 0.5018780 -0.1463320
Cu D
0.1731340 1.0000000
Cu F
5.1411000 1.0000000
Cu F
1.2848000 1.0000000
Cu G
3.4525000 1.0000000
end
basis "Zn_cc-pVTZ-PP" SPHERICAL
Zn S
2203.4100000 0.0001500 -0.0000380 0.0001330 0.0004580
315.5820000 0.0008300 -0.0001490 0.0003060 -0.0026650
66.4556000 -0.0132000 0.0021030 -0.0026540 0.0533970
41.6666000 0.0630870 -0.0126920 0.0319690 -0.0535800
11.8328000 -0.4147250 0.0971100 -0.3133110 -0.3866060
2.5399600 0.7387780 -0.2118140 1.2334750 2.5219240
1.0595000 0.4718890 -0.2473130 -0.5532890 -2.9926140
0.1997510 0.0233840 0.2579730 -2.0634140 1.9513600
0.1016300 -0.0127000 0.5405670 1.6067170 -0.4226390
Zn S
0.0425660 1.0000000
Zn P
558.2510000 0.0001280 -0.0000310 0.0000640 0.0002760
87.5501000 0.0025050 -0.0004320 0.0006900 0.0005640
19.6744000 -0.0799920 0.0158940 -0.0288850 -0.0761040
4.6596900 0.3618820 -0.0818560 0.1630810 0.6145760
2.1399800 0.4894150 -0.1162980 0.2030330 0.3747180
0.9534370 0.2569110 -0.0530950 0.0196180 -1.0110220
0.3246550 0.0276700 0.2405910 -0.5551300 -0.3827690
0.1193480 -0.0030170 0.5573730 -0.5290840 0.8210210
Zn P
0.0428360 1.0000000
Zn D
162.5730000 0.0025070 0.0035010 0.0040620
50.8500000 0.0241370 0.0337260 0.0407070
20.1679000 0.0905710 0.1308020 0.1610480
8.6009500 0.2170330 0.3234790 0.4362390
3.7610800 0.3321450 0.3584120 0.0180170
1.6056100 0.3504780 -0.1122800 -0.7643560
0.6490060 0.2562230 -0.5354300 -0.0206420
Zn D
0.2359550 1.0000000
Zn F
5.8823000 1.0000000
Zn F
1.4950000 1.0000000
Zn G
4.0872000 1.0000000
end
basis "Ga_cc-pVTZ-PP" SPHERICAL
Ga S
11929.2000000 0.0000640 -0.0000180
1783.7000000 0.0004730 -0.0001230
378.4670000 0.0020550 -0.0006100
29.6623000 0.1202900 -0.0312640
14.2332000 -0.4633920 0.1268690
2.6873900 0.7443840 -0.2578570
1.1509600 0.4505960 -0.2867260
Ga S
0.2561640 1.0000000
Ga S
0.1228740 1.0000000
Ga S
0.0534680 1.0000000
Ga P
648.3110000 0.0001170 -0.0000250
103.3240000 0.0021020 -0.0003130
21.0066000 -0.0810440 0.0140670
5.0341200 0.3714330 -0.0726620
2.2945800 0.5014250 -0.1030720
1.0107800 0.2408060 -0.0491760
0.3265690 0.0184400 0.2253290
0.1173290 -0.0020560 0.5517370
0.0412730 0.0007110 0.3791640
Ga P
0.3095000 1.0000000
Ga P
0.0458000 1.0000000
Ga D
197.8180000 0.0022080
61.9417000 0.0220230
24.7533000 0.0829150
10.6163000 0.2053990
4.6883100 0.3278350
2.0390400 0.3585750
0.8491240 0.2605990
Ga D
0.3205580 1.0000000
Ga D
0.1102000 1.0000000
Ga F
0.3015000 1.0000000
end
basis "Ge_cc-pVTZ-PP" SPHERICAL
Ge S
10120.4000000 0.0001290 -0.0000420
1521.4600000 0.0009230 -0.0002770
334.4110000 0.0035000 -0.0011730
33.6778000 0.1035450 -0.0299720
15.1690000 -0.4384470 0.1344660
2.9378300 0.7279750 -0.2874370
1.2923400 0.4607490 -0.3234750
Ge S
0.3304530 1.0000000
Ge S
0.1587800 1.0000000
Ge S
0.0687730 1.0000000
Ge P
587.5220000 0.0001760 -0.0000460
99.9014000 0.0027050 -0.0004890
22.5574000 -0.0820230 0.0172840
5.5442100 0.3629990 -0.0870500
2.5689000 0.5016570 -0.1275750
1.1574500 0.2450560 -0.0595750
0.3967520 0.0197680 0.2730540
0.1516670 -0.0020210 0.5634800
0.0560460 0.0007030 0.3184350
Ge P
0.4151000 1.0000000
Ge P
0.0650000 1.0000000
Ge D
229.9860000 0.0019500
71.1546000 0.0199420
28.7796000 0.0781500
12.4128000 0.2001840
5.5423000 0.3263010
2.4462000 0.3632720
1.0420100 0.2598850
Ge D
0.4029060 1.0000000
Ge D
0.1441000 1.0000000
Ge F
0.3544000 1.0000000
end
basis "As_cc-pVTZ-PP" SPHERICAL
As S
9230.1200000 0.0002450 -0.0000870
1390.3400000 0.0017170 -0.0005800
310.1850000 0.0059890 -0.0022160
38.6242000 0.0904660 -0.0285830
16.2883000 -0.4111950 0.1379070
3.2090100 0.7044100 -0.3095720
1.4479200 0.4735570 -0.3564480
As S
0.4192170 1.0000000
As S
0.2010240 1.0000000
As S
0.0862360 1.0000000
As P
512.5520000 0.0002700 -0.0000780
89.8115000 0.0039760 -0.0008240
23.9471000 -0.0872310 0.0208320
6.1354500 0.3512290 -0.0962290
2.8909800 0.5037530 -0.1468760
1.3276700 0.2524220 -0.0709030
0.4810440 0.0216960 0.2985700
0.1902080 -0.0020470 0.5689430
0.0720080 0.0005820 0.2899240
As P
0.5297000 1.0000000
As P
0.0855000 1.0000000
As D
265.4440000 0.0017810
81.3734000 0.0185130
33.3956000 0.0760980
14.4107000 0.1937100
6.4703200 0.3245120
2.8858200 0.3681000
1.2491900 0.2603440
As D
0.4904260 1.0000000
As D
0.1798000 1.0000000
As F
0.4237000 1.0000000
end
basis "Se_cc-pVTZ-PP" SPHERICAL
Se S
8991.8000000 0.0004210 -0.0001650
1355.2000000 0.0029330 -0.0011040
303.4980000 0.0098700 -0.0040150
44.3870000 0.0808600 -0.0276280
17.1581000 -0.3914900 0.1415820
3.5026200 0.6863270 -0.3316090
1.6158300 0.4855820 -0.3848760
Se S
0.5046210 1.0000000
Se S
0.2407280 1.0000000
Se S
0.1025980 1.0000000
Se P
491.8970000 0.0003680 -0.0001150
89.2328000 0.0048720 -0.0011020
25.5069000 -0.0885470 0.0230250
6.6999200 0.3466370 -0.1044220
3.1877200 0.5068780 -0.1640980
1.4838500 0.2515060 -0.0724090
0.5621350 0.0219950 0.3278190
0.2210550 -0.0012350 0.5611980
0.0822520 0.0006100 0.2784910
Se P
0.6364000 1.0000000
Se P
0.0978000 1.0000000
Se D
301.8680000 0.0016370
92.1254000 0.0169670
37.9081000 0.0741760
16.4171000 0.1894830
7.4149600 0.3234940
3.3373800 0.3715420
1.4643800 0.2597780
Se D
0.5825160 1.0000000
Se D
0.2162000 1.0000000
Se F
0.4696000 1.0000000
end
basis "Br_cc-pVTZ-PP" SPHERICAL
Br S
9659.3900000 0.0003710 -0.0001520
1455.9600000 0.0025710 -0.0010080
325.9140000 0.0084850 -0.0036090
46.5657000 0.0782220 -0.0278720
18.2469000 -0.3971490 0.1513170
3.8020100 0.6858640 -0.3514970
1.7863200 0.4868190 -0.4107030
Br S
0.6027140 1.0000000
Br S
0.2840140 1.0000000
Br S
0.1202710 1.0000000
Br P
492.1870000 0.0004720 -0.0001580
92.3642000 0.0054940 -0.0013440
27.0718000 -0.0880300 0.0246160
7.2653900 0.3434850 -0.1125320
3.4848100 0.5102080 -0.1797750
1.6404800 0.2486310 -0.0736610
0.6485700 0.0222010 0.3487340
0.2564070 -0.0004190 0.5579480
0.0953040 0.0006560 0.2664560
Br P
0.7666000 1.0000000
Br P
0.1182000 1.0000000
Br D
338.9960000 0.0015240
103.2170000 0.0156730
42.3638000 0.0724000
18.4356000 0.1863030
8.3725400 0.3238810
3.8022200 0.3745340
1.6867700 0.2574180
Br D
0.6775200 1.0000000
Br D
0.2553000 1.0000000
Br F
0.5606000 1.0000000
end
basis "Kr_cc-pVTZ-PP" SPHERICAL
Kr S
9707.4400000 0.0005970 -0.0002650
1463.5000000 0.0041290 -0.0017680
327.6790000 0.0134570 -0.0062010
52.4256000 0.0750740 -0.0283990
18.8522000 -0.3918980 0.1568790
4.1692800 0.6673520 -0.3648090
1.9926600 0.5062680 -0.4330440
Kr S
0.6836950 1.0000000
Kr S
0.3243380 1.0000000
Kr S
0.1382090 1.0000000
Kr P
489.4570000 0.0006030 -0.0002110
93.6395000 0.0064790 -0.0016870
28.5921000 -0.0892740 0.0263440
7.8986100 0.3394840 -0.1186870
3.8156600 0.5150780 -0.1935790
1.8108300 0.2468760 -0.0744460
0.7417580 0.0218330 0.3647020
0.2957270 -0.0006140 0.5564060
0.1104530 0.0002810 0.2557360
Kr P
0.9094000 1.0000000
Kr P
0.1416000 1.0000000
Kr D
377.8210000 0.0014340
114.8970000 0.0146290
46.9440000 0.0710960
20.5536000 0.1835580
9.3713700 0.3229310
4.2829000 0.3770300
1.9178400 0.2568870
Kr D
0.7763900 1.0000000
Kr D
0.2956000 1.0000000
Kr F
0.6746000 1.0000000
end
basis "Y_cc-pVTZ-PP" SPHERICAL
Y S
121.5550000 0.0003990 -0.0001380 -0.0000250 0.0003360
13.3508000 -0.0373740 0.0126550 0.0025120 -0.0302260
8.3430400 0.2104080 -0.0725770 -0.0493070 0.0575900
5.2126200 -0.1742590 0.0689460 -0.0036710 -0.2202050
2.8482200 -0.4490590 0.1410760 0.3721140 0.8124860
0.7360920 0.7515460 -0.3097690 -1.0040470 -2.9159010
0.3395250 0.5039130 -0.3640910 -0.0462620 2.9601310
0.0850000 0.0381900 0.3089760 2.7996160 0.3098150
0.0457190 -0.0168190 0.6183900 -1.8967450 -3.0151070
Y S
0.0217750 1.0000000
Y P
15.7057000 -0.0010080 -0.0001460 -0.0006490 0.0008090
9.8143400 0.0184510 -0.0045380 0.0126010 -0.0150420
3.9515200 -0.1533130 0.0466130 -0.1098480 0.1388090
1.0287300 0.3882870 -0.1376680 0.3192010 -0.6034190
0.5203410 0.4715490 -0.1888270 0.8044380 -0.8228890
0.2628060 0.2442250 -0.1161280 -0.8756500 2.6576020
0.1191270 0.0374550 0.3231850 -1.0192500 -1.8092190
0.0532630 0.0009170 0.6065240 0.9413270 -0.4174460
Y P
0.0233840 1.0000000
Y D
15.8535000 0.0009920 -0.0010910 0.0013370
5.0818300 -0.0052340 0.0056570 -0.0069910
1.4509500 0.0867890 -0.1099010 0.1521840
0.6892770 0.2297090 -0.2902090 0.4617290
0.3133420 0.3256070 -0.3566240 0.1555670
0.1383830 0.3432860 0.0229490 -0.9016730
0.0595550 0.2503880 0.5623060 -0.0617510
Y D
0.0245030 1.0000000
Y F
0.4893000 1.0000000
Y F
0.1248000 1.0000000
Y G
0.2769000 1.0000000
end
basis "Zr_cc-pVTZ-PP" SPHERICAL
Zr S
136.8260000 0.0004090 -0.0001420 -0.0000310 0.0000940
14.5128000 -0.0385170 0.0131450 0.0019190 -0.0109880
9.0698100 0.2158150 -0.0753410 -0.0509770 -0.0305380
5.6664000 -0.1733400 0.0699780 -0.0153840 -0.0961350
3.1131900 -0.4700670 0.1504360 0.4351660 0.8023080
0.8234820 0.7634610 -0.3253820 -1.1911120 -3.2348630
0.3811930 0.5037400 -0.3567120 0.1292570 3.4978270
0.0977920 0.0378590 0.3070140 2.6494430 -0.7468840
0.0508390 -0.0153900 0.6239180 -1.8700320 -1.7815950
Zr S
0.0236930 1.0000000
Zr P
17.4119000 -0.0011830 -0.0001340 -0.0001070 0.0003190
10.8799000 0.0191740 -0.0046090 -0.0067180 -0.0136660
4.3280400 -0.1600700 0.0481890 0.0683650 0.1316590
1.1386400 0.4057620 -0.1454840 -0.2045500 -0.4538160
0.5758550 0.4736200 -0.1898740 -0.2797650 -0.8019150
0.2886700 0.2319610 -0.0778140 -0.0980140 1.2831030
0.1280140 0.0326620 0.3319510 0.6499590 0.5992920
0.0552900 0.0006340 0.5837920 0.4986110 -1.0604800
Zr P
0.0236130 1.0000000
Zr D
18.0732000 0.0011410 -0.0012140 0.0016120
5.2195900 -0.0082810 0.0087890 -0.0118120
1.6998500 0.0933770 -0.1164370 0.1997150
0.8363230 0.2509730 -0.3126190 0.5039140
0.3933540 0.3439070 -0.3388120 0.0093700
0.1788240 0.3298380 0.1097870 -0.9116610
0.0782750 0.2121770 0.5744830 0.0859150
Zr D
0.0322480 1.0000000
Zr F
0.7395000 1.0000000
Zr F
0.1931000 1.0000000
Zr G
0.4195000 1.0000000
end
basis "Nb_cc-pVTZ-PP" SPHERICAL
Nb S
153.0710000 0.0004270 -0.0001480 -0.0000530 -0.0001160
15.6363000 -0.0398340 0.0135970 0.0020220 0.0059360
9.7721800 0.2232090 -0.0781900 -0.0540960 -0.1098620
6.1054400 -0.1760000 0.0718380 -0.0218900 0.0225290
3.3909000 -0.4860610 0.1563340 0.4738280 0.7625580
0.9116760 0.7744000 -0.3360430 -1.2925960 -3.3668890
0.4221390 0.5027280 -0.3472660 0.2337550 3.7305380
0.1090790 0.0374030 0.3058060 2.5185120 -1.2109090
0.0556240 -0.0146450 0.6211110 -1.7822210 -1.2127230
Nb S
0.0255240 1.0000000
Nb P
18.8713000 -0.0013830 -0.0001020 -0.0000540 0.0002690
11.7929000 0.0207100 -0.0050790 -0.0077120 -0.0147500
4.7152900 -0.1677060 0.0513210 0.0758660 0.1419370
1.2553000 0.4181250 -0.1541440 -0.2266570 -0.5173210
0.6350230 0.4741640 -0.1927810 -0.3034970 -0.7179400
0.3175950 0.2237340 -0.0631470 -0.0467380 1.3148940
0.1410540 0.0306890 0.3412080 0.6780350 0.4894290
0.0604940 0.0006280 0.5757850 0.4528850 -1.0389510
Nb P
0.0256300 1.0000000
Nb D
20.8985000 0.0012390 -0.0013190 0.0018290
5.6013400 -0.0091370 0.0096450 -0.0134510
1.9380500 0.0974180 -0.1237060 0.2322370
0.9775120 0.2640250 -0.3240320 0.5415760
0.4697960 0.3520390 -0.3217030 -0.1098090
0.2179050 0.3189190 0.1565040 -0.8826960
0.0969170 0.1905900 0.5624300 0.1429900
Nb D
0.0403560 1.0000000
Nb F
0.9895000 1.0000000
Nb F
0.2652000 1.0000000
Nb G
0.5906000 1.0000000
end
basis "Mo_cc-pVTZ-PP" SPHERICAL
Mo S
170.0690000 0.0004530 -0.0001560 -0.0000750 -0.0002980
16.7338000 -0.0413800 0.0139920 0.0015070 0.0209690
10.4587000 0.2326990 -0.0809630 -0.0536740 -0.1814220
6.5343400 -0.1825190 0.0744540 -0.0331090 0.1285330
3.6793500 -0.4983180 0.1588830 0.5047010 0.7288700
1.0019200 0.7853790 -0.3414150 -1.3515930 -3.4647110
0.4631400 0.5013700 -0.3366740 0.3070100 3.8855920
0.1187270 0.0358290 0.3095560 2.3973260 -1.5475660
0.0595140 -0.0140370 0.6149970 -1.6896850 -0.7618020
Mo S
0.0270390 1.0000000
Mo P
20.3080000 -0.0015140 -0.0000830 -0.0000340 0.0001020
12.6907000 0.0221680 -0.0054470 -0.0086930 -0.0158590
5.1195000 -0.1743690 0.0532030 0.0831140 0.1536300
1.3778300 0.4279430 -0.1581500 -0.2494680 -0.5873860
0.6968240 0.4753060 -0.1918290 -0.3235300 -0.6442110
0.3473670 0.2174030 -0.0524490 0.0156020 1.3803170
0.1528190 0.0285240 0.3447620 0.6864390 0.3384870
0.0650490 0.0004610 0.5699340 0.4139530 -0.9969510
Mo P
0.0273390 1.0000000
Mo D
22.6032000 0.0013060 -0.0013410 0.0020230
6.3391400 -0.0124380 0.0130470 -0.0206910
2.1776300 0.1035120 -0.1256280 0.2714220
1.1070000 0.2776610 -0.3434410 0.5579390
0.5353720 0.3588570 -0.2978970 -0.2102870
0.2489800 0.3092260 0.2001940 -0.8724070
0.1104090 0.1740360 0.5671490 0.2634070
Mo D
0.0453770 1.0000000
Mo F
1.2203000 1.0000000
Mo F
0.3332000 1.0000000
Mo G
0.7324000 1.0000000
end
basis "Tc_cc-pVTZ-PP" SPHERICAL
Tc S
188.5090000 0.0004850 -0.0001640 -0.0001130 -0.0004540
17.8080000 -0.0430660 0.0143460 0.0021590 0.0339630
11.1310000 0.2441460 -0.0837410 -0.0586310 -0.2396960
6.9548300 -0.1935770 0.0784280 -0.0346400 0.2133340
3.9764000 -0.5059760 0.1569650 0.5239370 0.6897390
1.0938100 0.7962750 -0.3397950 -1.3880530 -3.4513310
0.5040080 0.4985920 -0.3239530 0.3582630 3.8753210
0.1272060 0.0341460 0.3005360 2.2951440 -1.6683870
0.0630470 -0.0129910 0.6094500 -1.5928100 -0.5242970
Tc S
0.0284080 1.0000000
Tc P
21.6444000 -0.0015590 -0.0000960 -0.0000390 0.0003340
13.5268000 0.0237090 -0.0057220 -0.0097340 -0.0181240
5.5426600 -0.1803710 0.0539440 0.0897940 0.1656770
1.5061100 0.4355170 -0.1582580 -0.2706050 -0.6480380
0.7616800 0.4764540 -0.1873640 -0.3378530 -0.5825740
0.3783660 0.2128830 -0.0448460 0.0755710 1.4399830
0.1635880 0.0266430 0.3427490 0.6858690 0.1921730
0.0689410 0.0001880 0.5657040 0.3823930 -0.9459650
Tc P
0.0286740 1.0000000
Tc D
25.3828000 0.0013390 -0.0013560 0.0022390
6.9853800 -0.0132810 0.0137140 -0.0238620
2.4121700 0.1080380 -0.1234670 0.3053790
1.2417700 0.2860310 -0.3501630 0.5904270
0.6052420 0.3608340 -0.2873210 -0.3180930
0.2828290 0.3011930 0.2197000 -0.8455750
0.1255600 0.1650010 0.5668830 0.3421110
Tc D
0.0514850 1.0000000
Tc F
1.4494000 1.0000000
Tc F
0.4015000 1.0000000
Tc G
0.8717000 1.0000000
end
basis "Ru_cc-pVTZ-PP" SPHERICAL
Ru S
208.2500000 0.0005230 -0.0001750 -0.0001820 -0.0006350
18.8471000 -0.0449130 0.0148030 0.0052730 0.0517470
11.7818000 0.2576260 -0.0875270 -0.0785570 -0.3171890
7.3619500 -0.2091300 0.0842820 -0.0138970 0.3298480
4.2777100 -0.5106620 0.1549110 0.5479870 0.6270530
1.1910700 0.8032470 -0.3381410 -1.4980850 -3.4222090
0.5485680 0.4984140 -0.3160050 0.4795000 3.8479480
0.1386940 0.0337660 0.2835260 2.1402540 -1.6239260
0.0676510 -0.0120940 0.6092730 -1.4545610 -0.6032230
Ru S
0.0301410 1.0000000
Ru P
22.7753000 -0.0015440 -0.0001480 -0.0000630 0.0011030
14.2340000 0.0257710 -0.0091740 -0.0114610 -0.0225190
5.9875500 -0.1865980 0.0813740 0.0999930 0.1821610
1.6392400 0.4427740 -0.2361250 -0.3036410 -0.7313300
0.8278800 0.4781510 -0.2943330 -0.3638860 -0.4901170
0.4090100 0.2083690 0.0150980 0.1659350 1.5235390
0.1718770 0.0246350 0.6560890 0.7005450 -0.0391820
0.0712710 -0.0002190 0.4389440 0.3189430 -0.8661830
Ru P
0.0292260 1.0000000
Ru D
25.8838000 0.0015230 -0.0015510 0.0026560
7.5925500 -0.0181620 0.0190350 -0.0337600
2.7129300 0.1096910 -0.1257740 0.2929230
1.3970800 0.2915970 -0.3632850 0.6173710
0.6825650 0.3620440 -0.2793510 -0.3625300
0.3193780 0.2975140 0.2457120 -0.8031580
0.1417810 0.1610370 0.5472610 0.3154610
Ru D
0.0580170 1.0000000
Ru F
1.6965000 1.0000000
Ru F
0.4754000 1.0000000
Ru G
1.0311000 1.0000000
end
basis "Rh_cc-pVTZ-PP" SPHERICAL
Rh S
228.9320000 0.0005680 -0.0001860 -0.0002440 -0.0007250
19.9087000 -0.0468030 0.0151800 0.0079290 0.0599300
12.4468000 0.2723670 -0.0911300 -0.0938930 -0.3549510
7.7782100 -0.2301680 0.0911990 0.0079360 0.3902970
4.5800600 -0.5095540 0.1503790 0.5418830 0.5857430
1.2906800 0.8098500 -0.3344630 -1.4974880 -3.3028560
0.5934140 0.4978760 -0.3074430 0.4948550 3.6257170
0.1491580 0.0331540 0.2695540 1.9905270 -1.2367490
0.0719530 -0.0115130 0.6048640 -1.2260370 -1.0070470
Rh S
0.0317520 1.0000000
Rh P
24.2117000 -0.0015790 -0.0001320 0.0001470 0.0023040
15.1331000 0.0271980 -0.0065320 -0.0133530 -0.0272970
6.4472000 -0.1914630 0.0564450 0.1094800 0.1976470
1.7777600 0.4476580 -0.1610630 -0.3362590 -0.8063470
0.8990200 0.4777240 -0.1842580 -0.3686360 -0.3874520
0.4445220 0.2058190 -0.0336100 0.2138540 1.5168270
0.1886740 0.0243520 0.3445440 0.6803790 -0.1135820
0.0785140 -0.0000580 0.5595730 0.3077610 -0.8286130
Rh P
0.0321950 1.0000000
Rh D
29.4998000 0.0016770 -0.0017860 0.0030290
7.4043700 -0.0184390 0.0201300 -0.0362820
3.0595900 0.1050760 -0.1279690 0.2815510
1.5820500 0.2937700 -0.3807800 0.6384210
0.7748340 0.3641780 -0.2708410 -0.3871850
0.3630560 0.2972650 0.2651630 -0.7962390
0.1610470 0.1599580 0.5378200 0.3375180
Rh D
0.0656200 1.0000000
Rh F
1.9606000 1.0000000
Rh F
0.5553000 1.0000000
Rh G
1.1907000 1.0000000
end
basis "Pd_cc-pVTZ-PP" SPHERICAL
Pd S
247.2020000 0.0006240 -0.0002000 -0.0002890 -0.0008060
20.7937000 -0.0501980 0.0158670 0.0100490 0.0673350
13.0019000 0.2962420 -0.0968700 -0.1055420 -0.3972070
8.1256200 -0.2640150 0.1017160 0.0255180 0.4583510
4.8884200 -0.5037150 0.1434910 0.5196830 0.5570950
1.3920600 0.8177430 -0.3291740 -1.4174220 -3.2352070
0.6383820 0.4964090 -0.2996310 0.4318030 3.4344500
0.1588280 0.0323180 0.2591500 1.8563460 -0.8478430
0.0757930 -0.0110230 0.5993290 -0.9626340 -1.3772410
Pd S
0.0331840 1.0000000
Pd P
24.8824000 -0.0017220 -0.0002120 0.0002580 0.0034320
15.5517000 0.0315340 -0.0068010 -0.0165210 -0.0345360
6.9234300 -0.2010620 0.0539880 0.1208050 0.2162500
1.9228600 0.4525720 -0.1486710 -0.3642750 -0.8692850
0.9711910 0.4799470 -0.1667440 -0.3807400 -0.2962990
0.4769190 0.2040450 -0.0347260 0.2890590 1.5226960
0.1938660 0.0225170 0.3263210 0.6824540 -0.2638220
0.0787920 -0.0006140 0.5599760 0.2585140 -0.7598920
Pd P
0.0316530 1.0000000
Pd D
29.0204000 0.0021720 -0.0023520 0.0037610
6.4114900 -0.0479580 0.0544140 -0.0967630
3.9973600 0.1033430 -0.1263090 0.2519190
1.8874200 0.2932100 -0.3977950 0.7039300
0.9132080 0.3716870 -0.2964330 -0.3283750
0.4256750 0.3064560 0.2617170 -0.8381000
0.1877270 0.1666290 0.5376890 0.3242530
Pd D
0.0757900 1.0000000
Pd F
2.2329000 1.0000000
Pd F
0.6384000 1.0000000
Pd G
1.3721000 1.0000000
end
basis "Ag_cc-pVTZ-PP" SPHERICAL
Ag S
222.6450000 0.0007000 -0.0002080 -0.0002500 -0.0007140
20.1725000 -0.0798090 0.0228050 0.0210250 0.0726550
12.7197000 0.4589790 -0.1373250 -0.1682510 -0.4696600
8.0021100 -0.5218260 0.1730850 0.1442000 0.5845510
5.0205300 -0.4075440 0.1057550 0.4139110 0.5663560
1.5208500 0.8414580 -0.3140630 -1.1739400 -3.2222430
0.6949200 0.4956480 -0.2985340 0.1871810 3.1502630
0.1729330 0.0276600 0.2313240 1.7116850 -0.1517250
0.0818970 -0.0086430 0.5969110 -0.5350550 -1.9921310
Ag S
0.0351900 1.0000000
Ag P
22.0490000 -0.0058860 0.0005940 0.0022350 0.0087290
13.8356000 0.0763570 -0.0170800 -0.0383630 -0.0828090
7.6299400 -0.2661720 0.0679410 0.1454190 0.2865900
2.1037200 0.4622010 -0.1427200 -0.3278470 -0.8760860
1.0626200 0.4894950 -0.1683930 -0.3817440 -0.3443670
0.5193830 0.2000890 -0.0329600 0.2524550 1.5334530
0.2051990 0.0193450 0.3267400 0.6915130 -0.2330540
0.0829790 -0.0007170 0.5580540 0.2763110 -0.7471730
Ag P
0.0331440 1.0000000
Ag D
73.2665000 0.0004510 -0.0006060 0.0004890
18.7729000 0.0059840 -0.0075860 0.0155170
10.9237000 -0.0189680 0.0246380 -0.0470560
3.0019700 0.1923860 -0.3135690 0.6569190
1.4717700 0.3721720 -0.5000300 0.2238260
0.6847640 0.3721880 0.1211390 -1.1068170
0.3003970 0.2300660 0.5946850 0.1657200
Ag D
0.1201550 1.0000000
Ag F
2.5431000 1.0000000
Ag F
0.7381000 1.0000000
Ag G
1.5751000 1.0000000
end
basis "Cd_cc-pVTZ-PP" SPHERICAL
Cd S
257.4970000 0.0007680 -0.0002310 0.0004270 0.0014390
21.3546000 -0.0781940 0.0222790 -0.0241760 -0.1719290
13.4806000 0.4609280 -0.1382050 0.2190290 0.9499110
8.4865100 -0.5362100 0.1777840 -0.1984150 -1.5172470
5.3255100 -0.4008230 0.1056950 -0.5647670 0.1055120
1.6268600 0.8553620 -0.3259540 1.8215160 3.3939830
0.7404690 0.4898680 -0.2993250 -0.8098690 -4.0474090
0.1809330 0.0220290 0.2821000 -1.9098510 2.4869710
0.0850960 -0.0083600 0.6020440 1.4360880 -0.5824690
Cd S
0.0363840 1.0000000
Cd P
243.1650000 0.0001130 -0.0000370 -0.0000610 -0.0000860
13.9588000 0.0696720 -0.0165070 -0.0330520 -0.0719040
8.3100100 -0.2536750 0.0636620 0.1255300 0.2712270
2.2020000 0.4824920 -0.1465210 -0.3052730 -0.9039590
1.1007200 0.4845500 -0.1561870 -0.3223690 -0.2760210
0.5359750 0.1796400 -0.0273550 0.1819080 1.4946140
0.2136540 0.0152290 0.3226010 0.6863790 -0.2070140
0.0854690 -0.0001880 0.5566980 0.3216860 -0.7304040
Cd P
0.0338230 1.0000000
Cd D
86.0666000 0.0004430 0.0006330 -0.0003260
22.6386000 0.0050060 0.0073050 -0.0146770
12.1384000 -0.0160770 -0.0238720 0.0459900
3.4408100 0.1771520 0.3340440 -0.6525580
1.7176100 0.3666560 0.5448850 -0.2130730
0.8148490 0.3772260 -0.1745820 1.1468110
0.3660070 0.2339200 -0.6047310 -0.2158710
Cd D
0.1502820 1.0000000
Cd F
2.9086000 1.0000000
Cd F
0.8508000 1.0000000
Cd G
1.8019000 1.0000000
end
basis "In_cc-pVTZ-PP" SPHERICAL
In S
2378.0400000 0.0000920 0.0000280
360.9980000 0.0004790 0.0001990
45.6335000 0.0125760 0.0018350
28.5149000 -0.0884220 -0.0201770
17.8220000 0.2522560 0.0720460
6.6299000 -0.7190570 -0.2449900
1.7095400 0.8596060 0.3932400
0.7984450 0.4740660 0.3284130
0.0435410 0.0017710 -0.2018870
In S
0.2047370 1.0000000
In S
0.0966770 1.0000000
In S
0.0518000 1.0000000
In P
266.9020000 0.0001080 -0.0000320
14.7312000 0.0736840 -0.0152100
8.8277900 -0.2642980 0.0579220
2.3595300 0.4947510 -0.1300470
1.1759100 0.4936840 -0.1371410
0.5675680 0.1638510 -0.0287310
0.2129400 0.0100830 0.3016610
0.0828070 -0.0002200 0.5566390
0.0320770 0.0001980 0.2912400
In P
0.2640000 1.0000000
In P
0.0416000 1.0000000
In D
117.2790000 0.0002810
32.6865000 0.0024780
13.1906000 -0.0124390
4.0182100 0.1400700
2.1494800 0.3303050
1.0912600 0.3753580
0.5319410 0.2582690
In D
0.2436870 1.0000000
In D
0.0907000 1.0000000
In F
0.2549000 1.0000000
end
basis "Sn_cc-pVTZ-PP" SPHERICAL
Sn S
3672.4000000 0.0001170 0.0000430
558.1430000 0.0006870 0.0003070
114.0890000 0.0021300 0.0004960
31.4006000 -0.0376690 -0.0091050
19.6318000 0.1591490 0.0498980
6.7720500 -0.6517540 -0.2498540
1.8335100 0.8376920 0.4440970
0.8777150 0.4884260 0.3520250
0.0517570 0.0018720 -0.1655790
Sn S
0.2373960 1.0000000
Sn S
0.1120680 1.0000000
Sn S
0.0638000 1.0000000
Sn P
216.9700000 0.0002260 -0.0000810
20.9102000 0.0229170 -0.0054570
8.7961100 -0.1971460 0.0530050
2.5673700 0.4679170 -0.1546650
1.3145100 0.4960430 -0.1589400
0.6535910 0.1766100 -0.0497030
0.2721500 0.0128500 0.3271270
0.1107360 0.0001190 0.5670890
0.0440340 0.0001730 0.2642970
Sn P
0.3451000 1.0000000
Sn P
0.0568000 1.0000000
Sn D
130.2430000 0.0003190
36.7762000 0.0026780
14.6321000 -0.0101090
4.6969500 0.1197680
2.5307800 0.3226000
1.3017400 0.3842380
0.6465750 0.2653580
Sn D
0.3023160 1.0000000
Sn D
0.1160000 1.0000000
Sn F
0.2822000 1.0000000
end
basis "Sb_cc-pVTZ-PP" SPHERICAL
Sb S
3928.3300000 0.0001540 0.0000620
593.8890000 0.0009310 0.0004280
120.1850000 0.0028210 0.0008770
29.5140000 -0.0553190 -0.0157130
18.4422000 0.2433120 0.0830030
7.4757100 -0.7383240 -0.2954330
1.9513600 0.8663100 0.4816030
0.9522580 0.4713110 0.3837680
0.0626280 0.0013620 -0.1674290
Sb S
0.2879680 1.0000000
Sb S
0.1363960 1.0000000
Sb S
0.0764000 1.0000000
Sb P
210.4710000 0.0002640 -0.0001020
16.1414000 0.0799050 -0.0217610
9.8253000 -0.2769490 0.0806610
2.7526700 0.4836600 -0.1746280
1.4214800 0.5006970 -0.1841540
0.7162460 0.1665980 -0.0534720
0.3202050 0.0119690 0.3583120
0.1350880 0.0002790 0.5683580
0.0551300 -0.0000050 0.2383430
Sb P
0.4332000 1.0000000
Sb P
0.0737200 1.0000000
Sb D
135.7750000 0.0003830
38.7746000 0.0030350
13.4922000 -0.0114660
5.0832700 0.1159020
2.7895800 0.3212690
1.4615900 0.3870740
0.7408450 0.2624240
Sb D
0.3531300 1.0000000
Sb D
0.1393000 1.0000000
Sb F
0.3244000 1.0000000
end
basis "Te_cc-pVTZ-PP" SPHERICAL
Te S
5324.9800000 0.0002030 -0.0000930
803.6740000 0.0013120 -0.0006440
175.1460000 0.0038220 -0.0016200
29.6182000 -0.0452470 0.0122950
18.5344000 0.2468860 -0.0883860
7.9615000 -0.7501600 0.3181100
2.0653900 0.8794950 -0.5307770
1.0245700 0.4581140 -0.3968780
0.0720190 0.0010900 0.1561030
Te S
0.3338430 1.0000000
Te S
0.1578110 1.0000000
Te S
0.0884000 1.0000000
Te P
193.7750000 0.0004000 -0.0001670
17.5508000 0.0686080 -0.0200760
10.1951000 -0.2665700 0.0844810
2.9737700 0.4735330 -0.1888350
1.5564700 0.5102310 -0.2053640
0.7875460 0.1675130 -0.0507390
0.3684730 0.0117410 0.3853020
0.1542730 0.0011710 0.5591880
0.0619050 0.0000750 0.2313120
Te P
0.5043000 1.0000000
Te P
0.0815000 1.0000000
Te D
142.6170000 0.0004610
41.0605000 0.0035350
13.0622000 -0.0118350
5.7251500 0.1059670
3.1338100 0.3189520
1.6568200 0.3923070
0.8515750 0.2640890
Te D
0.4121280 1.0000000
Te D
0.1651000 1.0000000
Te F
0.3494000 1.0000000
end
basis "I_cc-pVTZ-PP" SPHERICAL
I S
5.546500E+03 1.560000E-04 -7.300000E-05
8.382140E+02 9.860000E-04 -5.080000E-04
1.821870E+02 2.792000E-03 -1.158000E-03
3.121230E+01 -4.325100E-02 1.219300E-02
1.953140E+01 2.341340E-01 -8.785400E-02
8.240990E+00 -7.509430E-01 3.382000E-01
2.194550E+00 8.829680E-01 -5.765500E-01
1.109110E+00 4.620610E-01 -4.092980E-01
8.106100E-02 1.102000E-03 1.432310E-01
I S
3.746410E-01 1.0000000
I S
1.770800E-01 1.0000000
I S
1.001000E-01 1.0000000
I P
1.889880E+02 5.850000E-04 -2.560000E-04
2.128680E+01 3.692300E-02 -1.168200E-02
1.003960E+01 -2.353240E-01 8.319200E-02
3.451800E+00 3.414830E-01 -1.569700E-01
1.974560E+00 5.347880E-01 -2.245180E-01
1.024200E+00 2.651410E-01 -1.144510E-01
4.494370E-01 2.578700E-02 3.753560E-01
1.866480E-01 5.220000E-04 5.751360E-01
7.348100E-02 6.060000E-04 2.459170E-01
I P
5.981000E-01 1.0000000
I P
9.618000E-02 1.0000000
I D
1.326620E+02 5.720000E-04
3.760540E+01 4.402000E-03
1.038910E+01 -4.092200E-02
6.490170E+00 9.966100E-02
3.454510E+00 3.226630E-01
1.844130E+00 4.003430E-01
9.624780E-01 2.683060E-01
I D
4.728530E-01 1.0000000
I D
1.932000E-01 1.0000000
I F
4.064000E-01 1.0000000
end
basis "Xe_cc-pVTZ-PP" SPHERICAL
Xe S
6456.4000000 0.0002500 -0.0001300
974.0610000 0.0016300 -0.0008850
214.4290000 0.0047330 -0.0023580
31.3308000 -0.0336990 0.0072910
19.6130000 0.2439310 -0.0926390
8.8860900 -0.7646530 0.3537950
2.3250800 0.9007940 -0.6158300
1.1842200 0.4415130 -0.4130600
0.0921780 0.0008510 0.1423370
Xe S
0.4268540 1.0000000
Xe S
0.2016450 1.0000000
Xe S
0.1143000 1.0000000
Xe P
191.1700000 0.0007650 -0.0003290
22.5178000 0.0369520 -0.0127810
10.0604000 -0.2806880 0.1082740
5.5576200 0.1427170 -0.0720510
2.6962500 0.6356540 -0.2845800
1.3076400 0.3932570 -0.1852050
0.5306750 0.0410560 0.3583360
0.2224610 -0.0022510 0.5883940
0.0868810 0.0007740 0.2572450
Xe P
0.6953000 1.0000000
Xe P
0.1135000 1.0000000
Xe D
142.9710000 0.0007360
41.3057000 0.0053720
10.9222000 -0.0288270
6.8240800 0.1199100
3.6669600 0.3324640
1.9828900 0.3892090
1.0539900 0.2483590
Xe D
0.5299030 1.0000000
Xe D
0.2192000 1.0000000
Xe F
0.4779000 1.0000000
end
basis "Hf_cc-pVTZ-PP" SPHERICAL
Hf S
26.5042000 0.0320170 -0.0092200 -0.0051870 0.0266200
16.5840000 -0.2583380 0.0766750 0.0780690 -0.0510920
10.3831000 0.7419580 -0.2256410 -0.2633410 -0.0133860
6.4955000 -0.5972460 0.1855680 0.1631730 -0.2493960
3.4643100 -0.4674330 0.1565490 0.4121450 1.1377230
0.9862000 0.7814380 -0.3114170 -0.9279190 -3.2919740
0.4578280 0.5337560 -0.3945230 -0.3552850 3.0952960
0.1321180 0.0363800 0.2034830 2.5901110 0.5233810
0.0669670 -0.0136480 0.6862960 -1.2877130 -2.9817690
Hf S
0.0290100 1.0000000
Hf P
15.2724000 -0.0249160 0.0066140 0.0094170 0.0190460
9.5703500 0.1349670 -0.0369260 -0.0530870 -0.1039530
5.0361800 -0.3145280 0.0887770 0.1282870 0.2510270
1.1521500 0.4766040 -0.1514170 -0.2170080 -0.5289630
0.5624010 0.4841910 -0.2041520 -0.3251220 -0.8006570
0.2742040 0.1844940 -0.0401350 -0.0046510 1.6510980
0.1205050 0.0186390 0.3663260 0.7343430 0.1195080
0.0528120 0.0015040 0.5626960 0.3849980 -0.9590230
Hf P
0.0228910 1.0000000
Hf D
11.9756000 -0.0014780 0.0012390 -0.0031330
7.4799800 0.0187080 -0.0202160 0.0334770
4.6738300 -0.0580870 0.0669450 -0.1038090
1.1750300 0.1823340 -0.2392560 0.4716820
0.5283500 0.3486640 -0.4736770 0.5191890
0.2277570 0.3933500 -0.0843030 -1.0917460
0.0941690 0.2772230 0.6333300 0.0084120
Hf D
0.0366310 1.0000000
Hf F
0.5521000 1.0000000
Hf F
0.1605000 1.0000000
Hf G
0.3579000 1.0000000
end
basis "Ta_cc-pVTZ-PP" SPHERICAL
Ta S
27.1236000 0.0310530 -0.0090380 -0.0036940 0.0199390
16.9695000 -0.2562460 0.0776200 0.0741990 -0.0119830
10.6228000 0.7537040 -0.2351160 -0.2667320 -0.1263190
6.6449300 -0.6221810 0.1985680 0.1638740 -0.1072520
3.5948000 -0.4709360 0.1643530 0.4542910 1.0858150
1.0504400 0.7957440 -0.3367730 -1.0387690 -3.3698120
0.4928350 0.5320760 -0.3948460 -0.2840230 3.2164070
0.1487360 0.0359520 0.2230040 2.4631730 0.3284360
0.0722280 -0.0130440 0.6886390 -1.1724650 -2.7861580
Ta S
0.0309970 1.0000000
Ta P
15.5273000 -0.0247840 0.0068180 0.0100470 0.0206680
9.7259300 0.1412710 -0.0402940 -0.0601510 -0.1177830
5.2380300 -0.3273280 0.0966590 0.1452770 0.2832870
1.2270200 0.4834390 -0.1633710 -0.2448290 -0.6451770
0.6053810 0.4839520 -0.2142180 -0.3637170 -0.6698480
0.2963140 0.1812620 -0.0232540 0.0650640 1.6952860
0.1305110 0.0183560 0.3814550 0.7639420 -0.0513130
0.0571160 0.0014010 0.5524390 0.3237320 -0.8985720
Ta P
0.0246790 1.0000000
Ta D
12.1917000 -0.0017560 0.0014680 -0.0034800
7.6161300 0.0229090 -0.0248100 0.0408190
4.7595400 -0.0715900 0.0829610 -0.1314870
1.2759000 0.1997750 -0.2725710 0.5878110
0.5929460 0.3628730 -0.4890720 0.4024980
0.2642870 0.3846300 -0.0016350 -1.1685840
0.1124950 0.2504110 0.6453820 0.1607410
Ta D
0.0447800 1.0000000
Ta F
0.6951000 1.0000000
Ta F
0.2086000 1.0000000
Ta G
0.4780000 1.0000000
end
basis "W_cc-pVTZ-PP" SPHERICAL
W S
28.3881000 0.0286980 -0.0084840 -0.0018080 0.0138380
17.7568000 -0.2410370 0.0745440 0.0639220 0.0202260
11.1120000 0.7152180 -0.2285180 -0.2421830 -0.2093720
6.9493400 -0.5713300 0.1874400 0.1239880 -0.0130360
3.8150600 -0.5072560 0.1806120 0.5003090 1.0461320
1.1124900 0.8128760 -0.3615620 -1.1225650 -3.4415170
0.5254010 0.5252410 -0.3873630 -0.1993080 3.3512290
0.1615290 0.0346380 0.2480770 2.3607790 0.1364630
0.0764090 -0.0129350 0.6828620 -1.1023500 -2.6080750
W S
0.0326700 1.0000000
W P
16.5554000 -0.0252630 0.0071290 0.0109680 0.0221780
10.3744000 0.1409610 -0.0411130 -0.0640750 -0.1230550
5.5219000 -0.3299160 0.0996190 0.1564780 0.2995730
1.2890200 0.5017200 -0.1760570 -0.2790200 -0.7580510
0.6355960 0.4805660 -0.2167410 -0.3897030 -0.4980530
0.3096450 0.1689050 -0.0011430 0.1566280 1.7176990
0.1370120 0.0157270 0.3928970 0.7687580 -0.2467290
0.0599380 0.0014690 0.5406250 0.2655370 -0.8204790
W P
0.0258750 1.0000000
W D
13.6383000 -0.0026060 0.0025740 0.0068120
8.5173400 0.0290880 -0.0333260 -0.0594810
5.3232800 -0.0831780 0.1006620 0.1659640
1.3931900 0.2105050 -0.3117890 -0.7073810
0.6543070 0.3794490 -0.5101020 -0.2548900
0.2943900 0.3825380 0.1043210 1.2651180
0.1257220 0.2279060 0.6647930 -0.4506990
W D
0.0497170 1.0000000
W F
0.8266000 1.0000000
W F
0.2560000 1.0000000
W G
0.6205000 1.0000000
end
basis "Re_cc-pVTZ-PP" SPHERICAL
Re S
30.4120000 0.0229870 -0.0072090 0.0008190 -0.0059360
19.0142000 -0.1976360 0.0645740 0.0437380 -0.0062770
11.8921000 0.5813760 -0.1963520 -0.1772190 0.0754730
7.4336100 -0.3840040 0.1354270 0.0197240 0.0512310
4.1811300 -0.6002800 0.2175540 0.5658650 -0.5040200
1.1685700 0.8264270 -0.3902690 -1.1960450 1.6252170
0.5539770 0.5102290 -0.3723360 -0.0926010 -1.6511890
0.1707810 0.0365510 0.2672200 2.2639340 0.1479060
0.0792870 -0.0087660 0.6716710 -1.0605870 0.9643860
Re S
0.0339090 1.0000000
Re P
18.3488000 -0.0168770 0.0046080 0.0073690 0.0150340
11.4877000 0.0929150 -0.0268720 -0.0437140 -0.0837840
5.4325600 -0.2914010 0.0889710 0.1463200 0.2804860
1.3785900 0.4982270 -0.1794810 -0.3009630 -0.8342650
0.6887660 0.4796070 -0.2111050 -0.4000020 -0.4202230
0.3380830 0.1752920 -0.0043780 0.1900900 1.7104440
0.1491600 0.0173410 0.3822050 0.7604950 -0.3011560
0.0643210 0.0013480 0.5438540 0.2562560 -0.7920800
Re P
0.0273440 1.0000000
Re D
13.8248000 -0.0010140 0.0014410 -0.0008920
8.6358600 0.0200690 -0.0233020 0.0318260
5.3969500 -0.0709260 0.0813920 -0.1289560
1.4943200 0.2136340 -0.2826220 0.6891180
0.7134790 0.3740960 -0.4844350 0.2530110
0.3249100 0.3691180 0.0772300 -1.1068680
0.1398360 0.2324990 0.6339580 0.1625610
Re D
0.0555530 1.0000000
Re F
0.9339000 1.0000000
Re F
0.2939000 1.0000000
Re G
0.7368000 1.0000000
end
basis "Os_cc-pVTZ-PP" SPHERICAL
Os S
32.3055000 0.0197370 -0.0065050 0.0032420 0.0069550
20.1934000 -0.1722810 0.0585150 0.0321220 0.0417920
12.6258000 0.5020590 -0.1762530 -0.1472230 -0.2181670
7.8902100 -0.2729310 0.1041850 -0.0521880 -0.1049580
4.4618300 -0.6628560 0.2405050 0.6858550 1.2105800
1.2361300 0.8403110 -0.4093240 -1.4787110 -4.1259100
0.5888300 0.5041200 -0.3607630 0.1833530 4.5902800
0.1832610 0.0360460 0.2734870 2.2357940 -1.6062050
0.0839720 -0.0077430 0.6639500 -1.2321000 -0.9747310
Os S
0.0358740 1.0000000
Os P
19.5631000 -0.0147080 0.0038110 0.0068020 0.0137510
12.2451000 0.0813650 -0.0227510 -0.0412110 -0.0773820
5.5534200 -0.2865920 0.0856230 0.1569900 0.2953390
1.4628400 0.5046710 -0.1797460 -0.3433910 -0.9653980
0.7345370 0.4803480 -0.2015160 -0.4303710 -0.2465530
0.3605750 0.1720070 -0.0014850 0.2960230 1.7281840
0.1566910 0.0167790 0.3717870 0.7536120 -0.5259660
0.0663330 0.0010290 0.5436820 0.1966590 -0.6793560
Os P
0.0277460 1.0000000
Os D
14.6857000 -0.0002690 0.0012700 0.0026700
9.1712400 0.0164940 -0.0225880 -0.0374650
5.7299200 -0.0666740 0.0838610 0.1404650
1.5875600 0.2245470 -0.3263310 -0.8231180
0.7672690 0.3796600 -0.5066390 -0.0536040
0.3528390 0.3618810 0.1706070 1.1529670
0.1530360 0.2216830 0.6360850 -0.4177890
Os D
0.0612280 1.0000000
Os F
1.0510000 1.0000000
Os F
0.3372000 1.0000000
Os G
0.8435000 1.0000000
end
basis "Ir_cc-pVTZ-PP" SPHERICAL
Ir S
34.2048000 0.0173300 -0.0060010 0.0057000 -0.0001450
21.3768000 -0.1532030 0.0538850 0.0186860 0.0001550
13.3624000 0.4419330 -0.1606020 -0.1098820 0.0004580
8.3483500 -0.1886920 0.0803950 -0.1262300 0.0027310
4.7316300 -0.7122250 0.2575940 0.7876390 -0.0111600
1.3078500 0.8529050 -0.4237510 -1.7027670 0.0322630
0.6243340 0.4997460 -0.3483540 0.4383340 -0.0309800
0.1938710 0.0352490 0.2800310 2.1004080 -0.0019260
0.0879490 -0.0070780 0.6545570 -1.2318660 0.0244470
Ir S
0.0375390 1.0000000
Ir P
20.7204000 -0.0132020 0.0035200 0.0068620 0.0121460
12.9677000 0.0739520 -0.0215200 -0.0422290 -0.0723020
5.7222400 -0.2843120 0.0890920 0.1771470 0.3121050
1.5503800 0.5102230 -0.1924180 -0.4201130 -1.1249840
0.7826600 0.4795020 -0.2089670 -0.4381970 0.0092840
0.3855150 0.1697720 0.0046730 0.4034530 1.6533010
0.1706090 0.0166680 0.3828460 0.7048150 -0.6527860
0.0728290 0.0012420 0.5399630 0.1692730 -0.6166420
Ir P
0.0305710 1.0000000
Ir D
91.4125000 0.0000240 -0.0000130 -0.0000080
9.7301300 0.0152170 -0.0183130 0.0306140
6.0771200 -0.0657240 0.0780220 -0.1301790
1.6882000 0.2340050 -0.3254460 0.7766970
0.8237860 0.3845350 -0.4793950 0.1046450
0.3820680 0.3558490 0.1391480 -1.0602650
0.1669650 0.2119760 0.5831340 0.1697160
Ir D
0.0672310 1.0000000
Ir F
1.1759000 1.0000000
Ir F
0.3847000 1.0000000
Ir G
0.9577000 1.0000000
end
basis "Pt_cc-pVTZ-PP" SPHERICAL
Pt S
36.0064000 0.0156030 -0.0056780 0.0070370 -0.0114450
22.4991000 -0.1396000 0.0507550 0.0105250 0.1220440
14.0609000 0.3994690 -0.1500300 -0.0854980 -0.3759060
8.7816100 -0.1277440 0.0639820 -0.1765590 0.0553880
4.9923800 -0.7514510 0.2704110 0.8567070 1.1335870
1.3838500 0.8633270 -0.4346570 -1.8442100 -4.2149190
0.6616170 0.4975940 -0.3372900 0.6011560 4.8759410
0.2048820 0.0347580 0.2814460 1.9822930 -2.1659360
0.0922300 -0.0065890 0.6455790 -1.1764800 -0.4268040
Pt S
0.0392640 1.0000000
Pt P
21.5986000 -0.0125150 0.0029600 0.0067690 0.0116510
13.5160000 0.0715700 -0.0191100 -0.0429400 -0.0715220
5.9203700 -0.2872760 0.0838980 0.1894550 0.3259640
1.6412600 0.5154190 -0.1830090 -0.4606470 -1.2148310
0.8311310 0.4804610 -0.1878840 -0.4463350 0.1587270
0.4084300 0.1679960 -0.0017870 0.4896840 1.5953330
0.1754270 0.0158600 0.3606710 0.6825880 -0.7779330
0.0726850 0.0007950 0.5449210 0.1279470 -0.5304420
Pt P
0.0297610 1.0000000
Pt D
72.7562000 0.0000520 -0.0000370 -0.0000260
10.4742000 0.0126260 -0.0157890 0.0271890
6.2509000 -0.0632410 0.0782970 -0.1307380
1.8018500 0.2396470 -0.3582960 0.8378570
0.8884540 0.3876720 -0.4793250 0.0073940
0.4156650 0.3517440 0.1884070 -1.0612590
0.1830800 0.2052900 0.5781450 0.2490050
Pt D
0.0742330 1.0000000
Pt F
1.3040000 1.0000000
Pt F
0.4337000 1.0000000
Pt G
1.0772000 1.0000000
end
basis "Au_cc-pVTZ-PP" SPHERICAL
Au S
36.0126000 0.0190290 -0.0067770 0.0039090 -0.0119140
22.5645000 -0.1678000 0.0600080 0.0337600 0.1330690
14.1620000 0.4966770 -0.1833280 -0.1660600 -0.4342870
8.8548700 -0.2662560 0.1147190 -0.0517890 0.1701570
5.0607200 -0.6998980 0.2488220 0.7950230 1.0647560
1.4740500 0.8731080 -0.4376710 -1.8059270 -4.0055360
0.7049130 0.5025820 -0.3311080 0.5612390 4.4028320
0.2177870 0.0321960 0.2741810 1.8784270 -1.4321630
0.0974080 -0.0055030 0.6377380 -0.9692290 -1.1432550
Au S
0.0412140 1.0000000
Au P
21.5954000 -0.0132180 0.0030800 0.0070860 0.0129200
13.5145000 0.0801960 -0.0214060 -0.0474930 -0.0820290
6.2551400 -0.2966860 0.0867760 0.1918930 0.3386190
1.7181400 0.5289590 -0.1897740 -0.4636370 -1.2549920
0.8694390 0.4788890 -0.1858350 -0.4351380 0.2258130
0.4267590 0.1576200 0.0047800 0.4944030 1.5758790
0.1842970 0.0138970 0.3638360 0.6751140 -0.8043540
0.0763790 0.0008350 0.5417640 0.1315360 -0.5073130
Au P
0.0312200 1.0000000
Au D
87.0208000 0.0000440 -0.0000310 -0.0000440
11.0668000 0.0142880 -0.0199590 0.0350830
6.6604700 -0.0688760 0.0953200 -0.1619420
1.9469600 0.2395590 -0.4213430 1.0421550
0.9847060 0.3873230 -0.5069330 -0.2648650
0.4746550 0.3487560 0.2854660 -1.1163050
0.2165580 0.1984920 0.5825650 0.5457620
Au D
0.0914720 1.0000000
Au F
1.4385000 1.0000000
Au F
0.4878000 1.0000000
Au G
1.2257000 1.0000000
end
basis "Hg_cc-pVTZ-PP" SPHERICAL
Hg S
98.3058000 0.0010330 -0.0003560 -0.0002170 -0.0020930
19.6406000 -0.1063820 0.0379090 -0.0440670 0.1557830
12.3397000 0.5320730 -0.2000130 0.2876950 -0.7951410
7.7478200 -0.5223240 0.2240930 -0.1894760 0.9970540
4.8629100 -0.5373210 0.1793740 -0.7807040 0.5928610
1.5771900 0.8847880 -0.4508330 2.1756040 -4.4071970
0.7529260 0.5138340 -0.3390550 -0.8865840 5.2898370
0.2351120 0.0294070 0.2934140 -1.8749170 -2.8866330
0.1039680 -0.0061590 0.6446280 1.2470530 0.3158740
Hg S
0.0434000 1.0000000
Hg P
21.4065000 -0.0128370 0.0026690 0.0061400 0.0130140
13.3929000 0.0865310 -0.0218770 -0.0480560 -0.0890970
6.5102100 -0.3080410 0.0865390 0.1891060 0.3480200
1.8222200 0.5327940 -0.1847680 -0.4381190 -1.2184470
0.9265070 0.4822070 -0.1773950 -0.4321930 0.1232280
0.4550820 0.1546950 0.0009770 0.4570570 1.6284380
0.1927600 0.0132010 0.3536030 0.6953570 -0.7824510
0.0786890 0.0005850 0.5435820 0.1420160 -0.5112540
Hg P
0.0317290 1.0000000
Hg D
86.9881000 0.0000580 0.0000500 -0.0000430
11.9913000 0.0127790 0.0192460 0.0337600
6.9364800 -0.0689630 -0.1034870 -0.1746100
2.0864100 0.2415630 0.4847690 1.2017020
1.0766400 0.3878580 0.5069510 -0.5030930
0.5311530 0.3454410 -0.3625720 -1.1299990
0.2488080 0.1915090 -0.5729800 0.7749310
Hg D
0.1081700 1.0000000
Hg F
1.5814000 1.0000000
Hg F
0.5423000 1.0000000
Hg G
1.3737000 1.0000000
end
basis "Tl_cc-pVTZ-PP" SPHERICAL
Tl S
562.3040000 0.0001980 -0.0000840
35.2498000 0.0221110 -0.0071210
22.0333000 -0.1771730 0.0624260
13.7732000 0.5247630 -0.1989080
6.6070300 -0.8455960 0.3623280
4.1305000 -0.1972920 0.0590030
1.6915600 0.9069980 -0.4951260
0.8210210 0.5217240 -0.4018200
0.0533000 0.0011640 0.2582840
Tl S
0.2773460 1.0000000
Tl S
0.1267730 1.0000000
Tl S
0.0572000 1.0000000
Tl P
18.7574000 -0.0166780 0.0026180
11.7331000 0.1512460 -0.0328790
6.9769600 -0.3814160 0.0924060
1.9274400 0.5503950 -0.1666270
0.9808470 0.4895040 -0.1563700
0.4788090 0.1406890 -0.0023450
0.1908570 0.0089600 0.3309880
0.0751060 0.0001670 0.5452360
0.0295540 0.0000910 0.2687240
Tl P
0.2939000 1.0000000
Tl P
0.0434000 1.0000000
Tl D
64.9978000 0.0001920
10.5732000 0.0213830
6.6121700 -0.0882380
2.1735300 0.2702850
1.1010200 0.4265460
0.5290980 0.3444120
Tl D
0.2386600 1.0000000
Tl D
0.0908000 1.0000000
Tl F
0.2918000 1.0000000
end
basis "Pb_cc-pVTZ-PP" SPHERICAL
Pb S
544.6750000 0.0003190 -0.0001460
36.5128000 0.0242140 -0.0083480
22.7761000 -0.1854660 0.0694480
14.2262000 0.5460900 -0.2207290
6.8950000 -0.8705150 0.4003450
4.3096900 -0.2035780 0.0629640
1.8008500 0.9089240 -0.5315590
0.8907680 0.5320000 -0.4479460
0.0632880 0.0010520 0.2440990
Pb S
0.3189680 1.0000000
Pb S
0.1483520 1.0000000
Pb S
0.0681000 1.0000000
Pb P
18.6489000 -0.0178000 0.0030930
11.6679000 0.1793570 -0.0453160
7.2934900 -0.4167250 0.1173920
2.0284900 0.5595180 -0.2007620
1.0409700 0.4925180 -0.1848820
0.5141900 0.1323700 -0.0054120
0.2286510 0.0080590 0.3698780
0.0958280 0.0007990 0.5468910
0.0392290 -0.0000270 0.2294930
Pb P
0.3696000 1.0000000
Pb P
0.0586000 1.0000000
Pb D
61.3970000 0.0003250
12.3735000 0.0132110
6.9268600 -0.0727810
2.3308700 0.2697210
1.2101900 0.4265860
0.6005160 0.3381390
Pb D
0.2807870 1.0000000
Pb D
0.1093000 1.0000000
Pb F
0.2900000 1.0000000
end
basis "Bi_cc-pVTZ-PP" SPHERICAL
Bi S
798.6330000 0.0003890 -0.0001910
95.0023000 0.0021040 -0.0008850
21.2520000 -0.1296810 0.0550530
13.2919000 0.6651190 -0.3024060
8.3121000 -0.7740220 0.3964830
5.1947600 -0.4577470 0.1783230
1.9097200 0.9010720 -0.5704930
0.9622710 0.5445340 -0.4792590
0.0732650 0.0010360 0.2315980
Bi S
0.3560260 1.0000000
Bi S
0.1683270 1.0000000
Bi S
0.0784000 1.0000000
Bi P
19.2259000 -0.0161520 0.0027330
12.0378000 0.1760310 -0.0488430
7.5362100 -0.4201030 0.1318400
2.1608400 0.5526740 -0.2252710
1.1303600 0.4995620 -0.2078760
0.5667780 0.1344950 -0.0155850
0.2716080 0.0080460 0.3938490
0.1177690 0.0010310 0.5508800
0.0493040 -0.0001620 0.2111500
Bi P
0.4469000 1.0000000
Bi P
0.0743000 1.0000000
Bi D
65.0224000 0.0003950
13.6908000 0.0112010
7.0959100 -0.0723170
2.5209000 0.2632860
1.3406600 0.4273250
0.6825580 0.3375340
Bi D
0.3277140 1.0000000
Bi D
0.1306000 1.0000000
Bi F
0.3164000 1.0000000
end
basis "Po_cc-pVTZ-PP" SPHERICAL
Po S
2284.7600000 0.0002360 0.0001140
345.7740000 0.0011910 0.0006790
40.9204000 0.0268960 0.0074840
25.5771000 -0.1699090 -0.0578310
15.9942000 0.4554490 0.1842770
6.7938300 -0.9748070 -0.4716170
1.9270900 0.9172590 0.6656440
0.9970320 0.5026630 0.4192020
0.0735360 0.0013620 -0.1458700
Po S
0.3403500 1.0000000
Po S
0.1617240 1.0000000
Po S
0.0875000 1.0000000
Po P
19.7714000 -0.0144910 0.0021050
12.3921000 0.1732690 -0.0508490
7.7740700 -0.4241670 0.1432890
2.2913100 0.5524090 -0.2470410
1.2059400 0.5120890 -0.2322350
0.5946110 0.1278370 0.0071000
0.2986450 0.0052540 0.4246290
0.1297420 0.0020100 0.5319740
0.0539350 -0.0001320 0.1972940
Po P
0.4953000 1.0000000
Po P
0.0797000 1.0000000
Po D
67.9636000 0.0004990
14.9883000 0.0101500
7.2607400 -0.0719050
2.7107000 0.2594360
1.4638300 0.4323430
0.7558280 0.3375810
Po D
0.3671760 1.0000000
Po D
0.1484000 1.0000000
Po F
0.3250000 1.0000000
end
basis "At_cc-pVTZ-PP" SPHERICAL
At S
2405.3100000 0.0001700 -0.0000820
365.5650000 0.0008190 -0.0004930
41.9062000 0.0224870 -0.0054020
26.2026000 -0.1576560 0.0531700
16.3915000 0.4528990 -0.1887440
7.0834100 -0.9917430 0.4997270
2.0331300 0.9225040 -0.7071970
1.0700700 0.5052420 -0.4337520
0.0818330 0.0013480 0.1365100
At S
0.3760710 1.0000000
At S
0.1794470 1.0000000
At S
0.0966000 1.0000000
At P
20.2970000 -0.0118100 0.0010180
12.7312000 0.1669480 -0.0512500
8.0003400 -0.4251720 0.1534750
2.4479600 0.5371220 -0.2616100
1.3108200 0.5267320 -0.2555450
0.6458650 0.1326450 0.0133140
0.3337580 0.0045660 0.4434770
0.1461660 0.0028370 0.5252820
0.0608710 -0.0000470 0.1879620
At P
0.5686000 1.0000000
At P
0.0929000 1.0000000
At D
70.9454000 0.0006200
16.2560000 0.0096710
7.3603200 -0.0734590
2.9233600 0.2525880
1.5991200 0.4379470
0.8340870 0.3400530
At D
0.4081410 1.0000000
At D
0.1683000 1.0000000
At F
0.3719000 1.0000000
end
basis "Rn_cc-pVTZ-PP" SPHERICAL
Rn S
3407.2000000 0.0002290 -0.0001250
516.4830000 0.0012550 -0.0007910
97.0281000 0.0036740 -0.0013530
26.4655000 -0.0885740 0.0328160
16.5631000 0.3733190 -0.1662340
7.2510600 -0.9622370 0.5134720
2.1719300 0.8751670 -0.7293370
1.1801200 0.5520340 -0.4533150
0.0909250 0.0020960 0.1289040
Rn S
0.4014950 1.0000000
Rn S
0.1948420 1.0000000
Rn S
0.1060000 1.0000000
Rn P
20.7239000 -0.0087120 -0.0002330
12.9996000 0.1615290 -0.0514810
8.1734800 -0.4339190 0.1655770
2.7474200 0.4447680 -0.2323410
1.5639000 0.5621850 -0.2874580
0.8110200 0.1912550 -0.0486090
0.4009630 0.0133510 0.4450460
0.1737640 0.0015260 0.5480680
0.0715760 -0.0001560 0.1999230
Rn P
0.6463000 1.0000000
Rn P
0.1083000 1.0000000
Rn D
75.4318000 0.0007340
18.0171000 0.0088650
7.3516500 -0.0771450
3.2521200 0.2250370
1.8098900 0.4386570
0.9565500 0.3545790
Rn D
0.4747500 1.0000000
Rn D
0.1960000 1.0000000
Rn F
0.4303000 1.0000000
end
ASSOCIATED_ECP "stuttgart-koeln_mcdhf_rsc_ecp"
# ELEMENTS REFERENCES
# --------- ----------
# O: B. Metz and H. Stoll, private communication (KAP)
# Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
# Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
# Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
# Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005).
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
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