/usr/share/nwchem/libraries/cc-pvtz is in nwchem-data 6.6+r27746-2.
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# Elements References
# -------- ----------
# H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
# Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
# Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
# Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., J. Chem. Phys., 110, 7667 (1999)
#
basis "H_cc-pVTZ" SPHERICAL
H S
33.8700000 0.0060680
5.0950000 0.0453080
1.1590000 0.2028220
H S
0.3258000 1.0000000
H S
0.1027000 1.0000000
H P
1.4070000 1.0000000
H P
0.3880000 1.0000000
H D
1.0570000 1.0000000
end
basis "He_cc-pVTZ" SPHERICAL
He S
234.0000000 0.0025870
35.1600000 0.0195330
7.9890000 0.0909980
2.2120000 0.2720500
He S
0.6669000 1.0000000
He S
0.2089000 1.0000000
He P
3.0440000 1.0000000
He P
0.7580000 1.0000000
He D
1.9650000 1.0000000
end
basis "Li_cc-pVTZ" SPHERICAL
Li S
5988.0000000 0.0001330 -0.0000210
898.9000000 0.0010250 -0.0001610
205.9000000 0.0052720 -0.0008200
59.2400000 0.0209290 -0.0033260
19.8700000 0.0663400 -0.0105190
7.4060000 0.1657750 -0.0280970
2.9300000 0.3150380 -0.0559360
1.1890000 0.3935230 -0.0992370
0.4798000 0.1908700 -0.1121890
Li S
0.0750900 1.0000000
Li S
0.0283200 1.0000000
Li P
3.2660000 0.0086300
0.6511000 0.0475380
0.1696000 0.2097720
Li P
0.0557800 1.0000000
Li P
0.0205000 1.0000000
Li D
0.1874000 1.0000000
Li D
0.0801000 1.0000000
Li F
0.1829000 1.0000000
end
basis "Be_cc-pVTZ" SPHERICAL
Be S
6863.0000000 0.0002360 -0.0000430
1030.0000000 0.0018260 -0.0003330
234.7000000 0.0094520 -0.0017360
66.5600000 0.0379570 -0.0070120
21.6900000 0.1199650 -0.0231260
7.7340000 0.2821620 -0.0581380
2.9160000 0.4274040 -0.1145560
1.1300000 0.2662780 -0.1359080
0.1101000 -0.0072750 0.5774410
Be S
0.2577000 1.0000000
Be S
0.0440900 1.0000000
Be P
7.4360000 0.0107360
1.5770000 0.0628540
0.4352000 0.2481800
Be P
0.1438000 1.0000000
Be P
0.0499400 1.0000000
Be D
0.3480000 1.0000000
Be D
0.1803000 1.0000000
Be F
0.3250000 1.0000000
end
basis "B_cc-pVTZ" SPHERICAL
B S
5473.0000000 0.0005550 -0.0001120
820.9000000 0.0042910 -0.0008680
186.8000000 0.0219490 -0.0044840
52.8300000 0.0844410 -0.0176830
17.0800000 0.2385570 -0.0536390
5.9990000 0.4350720 -0.1190050
2.2080000 0.3419550 -0.1658240
0.2415000 -0.0095450 0.5959810
B S
0.5879000 1.0000000
B S
0.0861000 1.0000000
B P
12.0500000 0.0131180
2.6130000 0.0798960
0.7475000 0.2772750
B P
0.2385000 1.0000000
B P
0.0769800 1.0000000
B D
0.6610000 1.0000000
B D
0.1990000 1.0000000
B F
0.4900000 1.0000000
end
basis "C_cc-pVTZ" SPHERICAL
C S
8236.0000000 0.0005310 -0.0001130
1235.0000000 0.0041080 -0.0008780
280.8000000 0.0210870 -0.0045400
79.2700000 0.0818530 -0.0181330
25.5900000 0.2348170 -0.0557600
8.9970000 0.4344010 -0.1268950
3.3190000 0.3461290 -0.1703520
0.3643000 -0.0089830 0.5986840
C S
0.9059000 1.0000000
C S
0.1285000 1.0000000
C P
18.7100000 0.0140310
4.1330000 0.0868660
1.2000000 0.2902160
C P
0.3827000 1.0000000
C P
0.1209000 1.0000000
C D
1.0970000 1.0000000
C D
0.3180000 1.0000000
C F
0.7610000 1.0000000
end
basis "N_cc-pVTZ" SPHERICAL
N S
11420.0000000 0.0005230 -0.0001150
1712.0000000 0.0040450 -0.0008950
389.3000000 0.0207750 -0.0046240
110.0000000 0.0807270 -0.0185280
35.5700000 0.2330740 -0.0573390
12.5400000 0.4335010 -0.1320760
4.6440000 0.3474720 -0.1725100
0.5118000 -0.0085080 0.5999440
N S
1.2930000 1.0000000
N S
0.1787000 1.0000000
N P
26.6300000 0.0146700
5.9480000 0.0917640
1.7420000 0.2986830
N P
0.5550000 1.0000000
N P
0.1725000 1.0000000
N D
1.6540000 1.0000000
N D
0.4690000 1.0000000
N F
1.0930000 1.0000000
end
basis "O_cc-pVTZ" SPHERICAL
O S
15330.0000000 0.0005080 -0.0001150
2299.0000000 0.0039290 -0.0008950
522.4000000 0.0202430 -0.0046360
147.3000000 0.0791810 -0.0187240
47.5500000 0.2306870 -0.0584630
16.7600000 0.4331180 -0.1364630
6.2070000 0.3502600 -0.1757400
0.6882000 -0.0081540 0.6034180
O S
1.7520000 1.0000000
O S
0.2384000 1.0000000
O P
34.4600000 0.0159280
7.7490000 0.0997400
2.2800000 0.3104920
O P
0.7156000 1.0000000
O P
0.2140000 1.0000000
O D
2.3140000 1.0000000
O D
0.6450000 1.0000000
O F
1.4280000 1.0000000
end
basis "F_cc-pVTZ" SPHERICAL
F S
19500.0000000 0.0005070 -0.0001170
2923.0000000 0.0039230 -0.0009120
664.5000000 0.0202000 -0.0047170
187.5000000 0.0790100 -0.0190860
60.6200000 0.2304390 -0.0596550
21.4200000 0.4328720 -0.1400100
7.9500000 0.3499640 -0.1767820
0.8815000 -0.0078920 0.6050430
F S
2.2570000 1.0000000
F S
0.3041000 1.0000000
F P
43.8800000 0.0166650
9.9260000 0.1044720
2.9300000 0.3172600
F P
0.9132000 1.0000000
F P
0.2672000 1.0000000
F D
3.1070000 1.0000000
F D
0.8550000 1.0000000
F F
1.9170000 1.0000000
end
basis "Ne_cc-pVTZ" SPHERICAL
Ne S
24350.0000000 0.0005020 -0.0001180
3650.0000000 0.0038810 -0.0009150
829.6000000 0.0199970 -0.0047370
234.0000000 0.0784180 -0.0192330
75.6100000 0.2296760 -0.0603690
26.7300000 0.4327220 -0.1425080
9.9270000 0.3506420 -0.1777100
1.1020000 -0.0076450 0.6058360
Ne S
2.8360000 1.0000000
Ne S
0.3782000 1.0000000
Ne P
54.7000000 0.0171510
12.4300000 0.1076560
3.6790000 0.3216810
Ne P
1.1430000 1.0000000
Ne P
0.3300000 1.0000000
Ne D
4.0140000 1.0000000
Ne D
1.0960000 1.0000000
Ne F
2.5440000 1.0000000
end
basis "Na_cc-pVTZ" SPHERICAL
Na S
423000.0000000 0.180618D-04 -0.440653D-05 0.663019D-06
63340.0000000 0.140430D-03 -0.343443D-04 0.515769D-05
14410.0000000 0.738438D-03 -0.180114D-03 0.271250D-04
4077.0000000 0.311182D-02 -0.763900D-03 0.114635D-03
1328.0000000 0.112081D-01 -0.275248D-02 0.415118D-03
478.6000000 0.352828D-01 -0.886016D-02 0.132978D-02
186.2000000 0.959897D-01 -0.247939D-01 0.375595D-02
76.9200000 0.213735D+00 -0.605995D-01 0.914025D-02
33.3200000 0.348688D+00 -0.116446D+00 0.179859D-01
15.0000000 0.324566D+00 -0.162437D+00 0.251477D-01
6.8690000 0.112633D+00 -0.438891D-01 0.763522D-02
2.6830000 0.706797D-02 0.337917D+00 -0.614589D-01
1.1090000 0.598010D-03 0.561347D+00 -0.115721D+00
0.0601500 -0.530870D-05 0.406754D-02 0.626406D+00
Na S
0.4540000 1.0000000
Na S
0.0238200 1.0000000
Na P
243.3000000 0.224392D-02 -0.222401D-03
57.3900000 0.173997D-01 -0.174277D-02
18.1000000 0.774125D-01 -0.775456D-02
6.5750000 0.219102D+00 -0.225187D-01
2.5210000 0.378522D+00 -0.384330D-01
0.9607000 0.394902D+00 -0.450177D-01
0.3512000 0.160424D+00 -0.192132D-01
0.0982700 0.233311D-02 0.182697D+00
Na P
0.0373400 1.0000000
Na P
0.0150000 1.0000000
Na D
0.1367000 1.0000000
Na D
0.0636000 1.0000000
Na F
0.1397000 1.0000000
end
basis "Mg_cc-pVTZ" SPHERICAL
Mg S
164900.0000000 0.729929D-04 -0.184248D-04 0.355176D-05
24710.0000000 0.566652D-03 -0.143500D-03 0.276420D-04
5628.0000000 0.296269D-02 -0.748710D-03 0.144404D-03
1596.0000000 0.122962D-01 -0.314407D-02 0.605744D-03
521.0000000 0.427324D-01 -0.110481D-01 0.213527D-02
188.0000000 0.123013D+00 -0.336058D-01 0.649934D-02
73.0100000 0.274832D+00 -0.825946D-01 0.161446D-01
29.9000000 0.401818D+00 -0.159314D+00 0.315766D-01
12.5400000 0.264697D+00 -0.152888D+00 0.316374D-01
4.3060000 0.332612D-01 0.190849D+00 -0.439140D-01
1.8260000 -0.441335D-02 0.579964D+00 -0.151093D+00
0.7417000 0.206024D-02 0.372029D+00 -0.217668D+00
0.0761200 0.708195D-03 -0.119344D-01 0.547245D+00
Mg S
0.1457000 1.0000000
Mg S
0.0331000 1.0000000
Mg P
316.9000000 0.207532D-02 -0.329727D-03
74.8600000 0.162869D-01 -0.258754D-02
23.7200000 0.738697D-01 -0.119120D-01
8.6690000 0.214297D+00 -0.350227D-01
3.3630000 0.382154D+00 -0.639968D-01
1.3100000 0.398178D+00 -0.704436D-01
0.4911000 0.152878D+00 -0.375836D-01
0.2364000 -0.437540D-02 0.177043D+00
Mg P
0.0873300 1.0000000
Mg P
0.0323700 1.0000000
Mg D
0.1260000 1.0000000
Mg D
0.2940000 1.0000000
Mg F
0.2520000 1.0000000
end
basis "Al_cc-pVTZ" SPHERICAL
Al S
205500.0000000 0.678836D-04 -0.176377D-04 0.407315D-05
30780.0000000 0.527149D-03 -0.137195D-03 0.316566D-04
7006.0000000 0.276203D-02 -0.718910D-03 0.166116D-03
1985.0000000 0.114728D-01 -0.301146D-02 0.694992D-03
649.1000000 0.398188D-01 -0.106014D-01 0.245511D-02
235.0000000 0.115040D+00 -0.321345D-01 0.744598D-02
91.6200000 0.260887D+00 -0.803156D-01 0.188253D-01
37.6700000 0.396386D+00 -0.156794D+00 0.372772D-01
15.9100000 0.284597D+00 -0.168376D+00 0.419496D-01
5.8500000 0.444583D-01 0.126879D+00 -0.354375D-01
2.5420000 -0.489838D-02 0.561494D+00 -0.175132D+00
1.0570000 0.261253D-02 0.436613D+00 -0.276203D+00
0.1455000 0.722068D-03 -0.114563D-01 0.652809D+00
Al S
0.2931000 1.0000000
Al S
0.0565000 1.0000000
Al P
444.4000000 0.162786D-02 -0.286341D-03
105.1000000 0.130687D-01 -0.242308D-02
33.4700000 0.612341D-01 -0.108658D-01
12.3300000 0.187870D+00 -0.364307D-01
4.8690000 0.360452D+00 -0.641074D-01
1.9610000 0.408454D+00 -0.972239D-01
0.1888000 0.976514D-02 0.503448D+00
Al P
0.7834000 1.0000000
Al P
0.0555700 1.0000000
Al D
0.1090000 1.0000000
Al D
0.3330000 1.0000000
Al F
0.2440000 1.0000000
end
basis "Si_cc-pVTZ" SPHERICAL
Si S
254900.0000000 0.625101D-04 -0.166370D-04 0.426257D-05
38190.0000000 0.485553D-03 -0.129310D-03 0.331062D-04
8690.0000000 0.254516D-02 -0.678828D-03 0.174015D-03
2462.0000000 0.105866D-01 -0.284117D-02 0.727574D-03
804.8000000 0.368787D-01 -0.100551D-01 0.258333D-02
291.3000000 0.107479D+00 -0.305774D-01 0.786354D-02
113.6000000 0.247936D+00 -0.777256D-01 0.202155D-01
46.7500000 0.390927D+00 -0.154236D+00 0.407320D-01
19.8200000 0.302026D+00 -0.180368D+00 0.499358D-01
7.7080000 0.559236D-01 0.798218D-01 -0.249396D-01
3.3400000 -0.402406D-02 0.547441D+00 -0.190350D+00
1.4020000 0.258030D-02 0.480119D+00 -0.318350D+00
0.2070000 0.607930D-03 -0.106996D-01 0.681180D+00
Si S
0.4387000 1.0000000
Si S
0.0794400 1.0000000
Si P
481.5000000 0.192045D-02 -0.405220D-03
113.9000000 0.153552D-01 -0.335896D-02
36.2300000 0.713991D-01 -0.152860D-01
13.3400000 0.213052D+00 -0.489218D-01
5.2520000 0.390354D+00 -0.855008D-01
2.1200000 0.393721D+00 -0.112137D+00
0.2528000 0.395630D-02 0.551919D+00
Si P
0.8561000 1.0000000
Si P
0.0788900 1.0000000
Si D
0.1590000 1.0000000
Si D
0.4810000 1.0000000
Si F
0.3360000 1.0000000
end
basis "P_cc-pVTZ" SPHERICAL
P S
312400.0000000 0.576960D-04 -0.156709D-04 0.430631D-05
46800.0000000 0.448296D-03 -0.121724D-03 0.334194D-04
10650.0000000 0.234939D-02 -0.639672D-03 0.175885D-03
3018.0000000 0.978265D-02 -0.267426D-02 0.734340D-03
986.8000000 0.341467D-01 -0.949831D-02 0.261775D-02
357.4000000 0.100204D+00 -0.289349D-01 0.797852D-02
139.6000000 0.234372D+00 -0.745121D-01 0.207940D-01
57.6300000 0.382434D+00 -0.149938D+00 0.424446D-01
24.6000000 0.318088D+00 -0.189467D+00 0.563436D-01
10.1200000 0.707788D-01 0.363270D-01 -0.127358D-01
4.2830000 -0.181799D-02 0.528816D+00 -0.196495D+00
1.8050000 0.216180D-02 0.519115D+00 -0.353555D+00
0.2782000 0.432297D-03 -0.925695D-02 0.700912D+00
P S
0.6158000 1.0000000
P S
0.1055000 1.0000000
P P
504.9000000 0.233728D-02 -0.555236D-03
119.4000000 0.185410D-01 -0.445913D-02
37.9600000 0.849693D-01 -0.206350D-01
13.9500000 0.244615D+00 -0.617694D-01
5.4570000 0.422766D+00 -0.108924D+00
2.1770000 0.368439D+00 -0.105599D+00
0.2877000 -0.379005D-02 0.576981D+00
P P
0.8010000 1.0000000
P P
0.0971400 1.0000000
P D
0.2160000 1.0000000
P D
0.6520000 1.0000000
P F
0.4520000 1.0000000
end
basis "S_cc-pVTZ" SPHERICAL
S S
374100.0000000 0.542140D-04 -0.149837D-04 0.435066D-05
56050.0000000 0.420855D-03 -0.116198D-03 0.337140D-04
12760.0000000 0.220698D-02 -0.611583D-03 0.177674D-03
3615.0000000 0.919258D-02 -0.255370D-02 0.741116D-03
1183.0000000 0.321123D-01 -0.908708D-02 0.264591D-02
428.8000000 0.946683D-01 -0.277045D-01 0.807487D-02
167.8000000 0.223630D+00 -0.720020D-01 0.212276D-01
69.4700000 0.374393D+00 -0.146439D+00 0.438323D-01
29.8400000 0.329108D+00 -0.195150D+00 0.612716D-01
12.7200000 0.847038D-01 0.819193D-02 -0.361510D-02
5.2440000 0.440851D-03 0.516601D+00 -0.204510D+00
2.2190000 0.164827D-02 0.542178D+00 -0.381871D+00
0.3490000 0.301306D-03 -0.918072D-02 0.714147D+00
S S
0.7767000 1.0000000
S S
0.1322000 1.0000000
S P
574.4000000 0.242264D-02 -0.620102D-03
135.8000000 0.192796D-01 -0.493882D-02
43.1900000 0.885401D-01 -0.232647D-01
15.8700000 0.254654D+00 -0.685195D-01
6.2080000 0.433984D+00 -0.123896D+00
2.4830000 0.354953D+00 -0.969499D-01
0.3229000 -0.502977D-02 0.569394D+00
S P
0.8688000 1.0000000
S P
0.1098000 1.0000000
S D
0.2690000 1.0000000
S D
0.8190000 1.0000000
S F
0.5570000 1.0000000
end
basis "Cl_cc-pVTZ" SPHERICAL
Cl S
456100.0000000 0.492970D-04 -0.138304D-04 0.418546D-05
68330.0000000 0.383029D-03 -0.107279D-03 0.324395D-04
15550.0000000 0.200854D-02 -0.565083D-03 0.171105D-03
4405.0000000 0.838558D-02 -0.236135D-02 0.714176D-03
1439.0000000 0.294703D-01 -0.845886D-02 0.256705D-02
520.4000000 0.878325D-01 -0.259638D-01 0.788552D-02
203.1000000 0.211473D+00 -0.686362D-01 0.210867D-01
83.9600000 0.365364D+00 -0.141874D+00 0.442264D-01
36.2000000 0.340884D+00 -0.199319D+00 0.651670D-01
15.8300000 0.102133D+00 -0.195662D-01 0.603012D-02
6.3340000 0.311675D-02 0.499741D+00 -0.206495D+00
2.6940000 0.105751D-02 0.563736D+00 -0.405871D+00
0.4313000 0.156136D-03 -0.835091D-02 0.725661D+00
Cl S
0.9768000 1.0000000
Cl S
0.1625000 1.0000000
Cl P
663.3000000 0.240448D-02 -0.652145D-03
156.8000000 0.192148D-01 -0.519445D-02
49.9800000 0.885097D-01 -0.246938D-01
18.4200000 0.256020D+00 -0.728167D-01
7.2400000 0.436927D+00 -0.134030D+00
2.9220000 0.350334D+00 -0.947742D-01
0.3818000 -0.458423D-02 0.564667D+00
Cl P
1.0220000 1.0000000
Cl P
0.1301000 1.0000000
Cl D
1.0460000 1.0000000
Cl D
0.3440000 1.0000000
Cl F
0.7060000 1.0000000
end
basis "Ar_cc-pVTZ" SPHERICAL
Ar S
545000.0000000 0.455828D-04 -0.129551D-04 0.404990D-05
81640.0000000 0.354108D-03 -0.100428D-03 0.313691D-04
18580.0000000 0.185797D-02 -0.529583D-03 0.165646D-03
5261.0000000 0.776851D-02 -0.221396D-02 0.691662D-03
1717.0000000 0.274232D-01 -0.796845D-02 0.249790D-02
619.9000000 0.823836D-01 -0.245803D-01 0.771074D-02
241.6000000 0.201230D+00 -0.657798D-01 0.208714D-01
99.7900000 0.356781D+00 -0.137942D+00 0.443965D-01
43.1500000 0.349563D+00 -0.201630D+00 0.680224D-01
19.1400000 0.118266D+00 -0.412834D-01 0.141350D-01
7.4880000 0.560190D-02 0.484680D+00 -0.207489D+00
3.2050000 0.483473D-03 0.579224D+00 -0.425045D+00
0.5204000 0.292025D-04 -0.727553D-02 0.733627D+00
Ar S
1.1960000 1.0000000
Ar S
0.1954000 1.0000000
Ar P
761.8000000 0.236976D-02 -0.667211D-03
180.2000000 0.190199D-01 -0.532717D-02
57.5000000 0.880807D-01 -0.255494D-01
21.2400000 0.256377D+00 -0.757197D-01
8.3880000 0.438711D+00 -0.141133D+00
3.4160000 0.347569D+00 -0.932768D-01
0.4523000 -0.523882D-02 0.562450D+00
Ar P
1.2060000 1.0000000
Ar P
0.1545000 1.0000000
Ar D
0.4100000 1.0000000
Ar D
1.2540000 1.0000000
Ar F
0.8900000 1.0000000
end
basis "Ca_cc-pVTZ" SPHERICAL
Ca S
2402654.0000000 0.00000931 -0.00000270 0.00000093 -0.00000022
359789.8000000 0.00007239 -0.00002102 0.00000725 -0.00000173
81878.0900000 0.00038059 -0.00011052 0.00003811 -0.00000910
23190.8900000 0.00160453 -0.00046666 0.00016101 -0.00003844
7565.2120000 0.00580780 -0.00169513 0.00058466 -0.00013965
2730.7020000 0.01859566 -0.00548346 0.00189504 -0.00045251
1064.6400000 0.05287776 -0.01596597 0.00552525 -0.00132038
441.0605000 0.13015149 -0.04151384 0.01447010 -0.00345841
191.7269000 0.25931471 -0.09286387 0.03271581 -0.00783686
86.5377400 0.36149610 -0.16531657 0.06003190 -0.01441517
39.8992400 0.26411160 -0.17664074 0.06701683 -0.01621648
17.6406500 0.05709398 0.06444422 -0.02593660 0.00634420
8.3599900 -0.00182200 0.51087962 -0.26747467 0.06740626
3.9513300 0.00211164 0.49463804 -0.42697256 0.11447396
1.7134000 -0.00097709 0.08750094 0.06796405 -0.02634477
0.8108600 0.00045581 -0.00359101 0.71020539 -0.23369885
0.3602500 -0.00019146 0.00249220 0.44180057 -0.31607538
0.0448400 -0.00007874 0.00064587 -0.01186924 0.56111035
Ca S
0.0810800 1.0000000
Ca S
0.0214300 1.0000000
Ca P
4061.2890000 0.00019799 -0.00006455 0.00001336
962.2465000 0.00173208 -0.00056458 0.00011852
312.1686000 0.00953379 -0.00313125 0.00064872
118.7144000 0.03839012 -0.01274086 0.00267993
49.8067000 0.11675881 -0.03991403 0.00828513
22.2599800 0.25626874 -0.09050448 0.01921235
10.2876400 0.37978080 -0.14261898 0.02954984
4.8611540 0.30829326 -0.10980904 0.02431232
2.2487730 0.08592090 0.15162490 -0.04111230
1.0336620 0.00212067 0.46176411 -0.10419758
0.4641320 0.00128880 0.43260031 -0.15036537
0.0673900 0.00014728 0.00252874 0.59861164
Ca P
0.1987500 1.0000000
Ca P
0.0254200 1.0000000
Ca D
16.9462300 0.01547300
4.4721200 0.07887400
1.4380900 0.20878000
0.4669900 0.33021300
Ca D
0.1415100 1.0000000
Ca D
0.0416400 1.0000000
Ca F
0.1509000 1.0000000
end
basis "Sc_cc-pVTZ" SPHERICAL
Sc S
2715278.0000000 8.147221E-06 -4.722109E-06 9.139905E-07 -2.201951E-07 -3.757238E-07 -5.962768E-07
406598.4000000 6.334788E-05 -3.671829E-05 7.108513E-06 -1.711419E-06 -2.981907E-06 -4.822853E-06
92530.0400000 0.0003330384 -0.0001930883 3.738126E-05 -9.008469E-06 -1.522586E-05 -2.395005E-05
26207.9200000 0.001404055 -0.000814687 0.0001578828 -3.799997E-05 -6.684686E-05 -0.0001090335
8549.4290000 0.005081725 -0.002955526 0.0005737686 -0.0001383227 -0.0002313129 -0.0003601944
3085.9750000 0.01626926 -0.009520035 0.001859244 -0.0004473692 -0.0007959729 -0.001311233
1203.1720000 0.04624577 -0.02746858 0.005433182 -0.001310691 -0.002161961 -0.003322435
498.4869000 0.1137223 -0.06991528 0.01425387 -0.00342986 -0.006206459 -0.0103752
216.7360000 0.2257636 -0.1499251 0.03246144 -0.007847579 -0.01261905 -0.01892174
97.8747600 0.3106700 -0.2459153 0.06003454 -0.01447189 -0.02739459 -0.04755287
45.2043300 0.2191906 -0.2401293 0.06916105 -0.01690669 -0.02336516 -0.02931692
20.2118700 0.07215879 0.03567987 -0.02113084 0.005396115 -0.005734627 -0.03090088
9.5747510 0.1187030 0.4915023 -0.2666832 0.06671062 0.1536025 0.3074597
4.5403460 0.1220532 0.4911381 -0.4367591 0.1178356 0.1447100 0.1803100
1.9956870 0.02136795 0.09120633 0.06498243 -0.02738134 0.09359699 0.2358178
0.9422150 -0.0005357246 -0.005356723 0.7009599 -0.2260149 -0.8687730 -2.3885440
0.4178450 0.0002435774 0.0008812836 0.4515562 -0.3073539 0.02114597 2.3294070
0.0957610 -8.796617E-05 -0.0007605536 0.0301191 0.2544054 2.2754980 0.9918252
0.0513510 7.878246E-05 0.0006340116 -0.0132948 0.5981590 -1.1907700 -3.5072400
Sc S
0.0238780 1.0000000
Sc P
10592.1900000 0.0000450 -0.0000150 -0.0000040 0.0000040 0.0000090
2507.5330000 0.0004010 -0.0001310 -0.0000320 0.0000390 0.0000740
814.4571000 0.0023020 -0.0007570 -0.0001850 0.0002210 0.0004790
311.5195000 0.0100370 -0.0033180 -0.0008080 0.0009840 0.0018690
131.9617000 0.0349540 -0.0117060 -0.0028700 0.0034230 0.0074240
59.9871800 0.0979090 -0.0336040 -0.0082070 0.0099930 0.0187630
28.6625000 0.2106800 -0.0748790 -0.0184730 0.0219160 0.0487170
14.1085100 0.3300930 -0.1225480 -0.0301010 0.0370080 0.0654400
7.1037060 0.3310270 -0.1302760 -0.0329430 0.0377940 0.1079480
3.6092000 0.1579600 0.0145960 0.0079580 -0.0043790 -0.0587130
1.7760700 0.0220990 0.3091840 0.0879930 -0.1101640 -0.1703060
0.8547600 -0.0016050 0.4629980 0.1523770 -0.1610170 -0.7549770
0.4022390 -0.0013260 0.3049570 0.0971700 -0.1824820 0.6201170
0.1546650 -0.0002800 0.0508780 -0.2569380 0.3886110 1.1675480
0.0649450 0.0000340 -0.0044930 -0.5878150 0.6911000 -1.0095310
Sc P
0.0263590 1.0000000
Sc D
50.5138000 0.0042660 -0.0043890 0.0058590
14.7405000 0.0277080 -0.0283630 0.0373230
5.1950000 0.1000010 -0.1051370 0.1419240
2.0284600 0.2315810 -0.2348540 0.3068960
0.8040860 0.3460330 -0.3246090 0.3081890
0.3076890 0.3733740 -0.0642890 -0.7607170
0.1113920 0.2642880 0.6017490 -0.2047750
Sc D
0.0373520 1.0000000
Sc F
0.7267000 1.0000000
Sc F
0.1665000 1.0000000
Sc G
0.4187000 1.0000000
end
basis "Ti_cc-pVTZ" SPHERICAL
Ti S
3014643.0000000 8.060782E-06 -4.630486E-06 9.230559E-07 -2.180323E-07 -3.975126E-07 -6.302483E-07
451432.9000000 6.267518E-05 -3.600451E-05 7.178974E-06 -1.69486E-06 -3.16108E-06 -5.084585E-06
102733.8000000 0.0003295006 -0.000189342 3.775134E-05 -8.919208E-06 -1.609375E-05 -2.534482E-05
29098.1700000 0.001389203 -0.0007988781 0.0001594532 -3.763633E-05 -7.092947E-05 -0.000114826
9492.3300000 0.005028469 -0.002898698 0.000579515 -0.0001369575 -0.000244271 -0.0003817497
3426.3460000 0.01610419 -0.009339701 0.001878414 -0.0004432894 -0.0008457892 -0.001379645
1335.8960000 0.04581232 -0.02697464 0.005492747 -0.001298868 -0.002282208 -0.003531666
553.5026000 0.1128613 -0.06878913 0.01443297 -0.003406752 -0.006619873 -0.01092225
240.6925000 0.2248193 -0.1481037 0.03296408 -0.007810829 -0.01335024 -0.02029554
108.7293000 0.3114571 -0.2445253 0.06125493 -0.01449245 -0.0295583 -0.05024404
50.2645700 0.2224995 -0.2419916 0.07134113 -0.01708136 -0.02477039 -0.03316309
22.5800400 0.07293128 0.0318379 -0.0197315 0.004897666 -0.008414624 -0.03098063
10.7143200 0.1160683 0.4932686 -0.2741869 0.06753108 0.1693855 0.3244673
5.0935460 0.1194774 0.4939655 -0.4440977 0.1173318 0.1500787 0.2155689
2.2441830 0.02097868 0.09196313 0.07776084 -0.02985025 0.09787777 0.1499616
1.0595700 -0.0005091715 -0.005316992 0.7068444 -0.2277634 -0.9653608 -2.4207410
0.4688490 0.0002217859 0.0008085624 0.4413892 -0.2928115 0.1489721 2.5308740
0.1061430 -7.636896E-05 -0.0006918459 0.02799769 0.2665300 2.1911790 0.3423600
0.0552620 7.719539E-05 0.0006086512 -0.0121079 0.5912406 -1.2433250 -2.7337220
Ti S
0.0254650 1.0000000
Ti P
11912.0300000 0.0000440 -0.0000150 0.0000040 0.0000040 0.0000090
2819.9470000 0.0003910 -0.0001310 0.0000310 0.0000390 0.0000730
915.9479000 0.0022480 -0.0007550 0.0001820 0.0002230 0.0004680
350.3842000 0.0098230 -0.0033190 0.0007950 0.0009920 0.0018560
148.4825000 0.0343380 -0.0117500 0.0028330 0.0034760 0.0072930
67.5394400 0.0966660 -0.0339220 0.0081540 0.0101720 0.0188560
32.3033200 0.2094170 -0.0761640 0.0184720 0.0225760 0.0484050
15.9278600 0.3301890 -0.1257020 0.0304000 0.0382380 0.0673780
8.0380350 0.3319360 -0.1330980 0.0330470 0.0393370 0.1045410
4.0939160 0.1584880 0.0174060 -0.0082510 -0.0061060 -0.0537600
2.0223900 0.0223100 0.3151650 -0.0885540 -0.1129620 -0.1917490
0.9761020 -0.0015660 0.4618140 -0.1496120 -0.1681140 -0.6947200
0.4595950 -0.0013240 0.2998560 -0.0942270 -0.1659320 0.5601620
0.1771520 -0.0002710 0.0500000 0.2508460 0.3914030 1.1813360
0.0735170 0.0000320 -0.0042300 0.5866430 0.6818400 -0.9932720
Ti P
0.0294010 1.0000000
Ti D
64.0130000 0.0038870 -0.0039700 0.0064180
18.8179000 0.0263990 -0.0268730 0.0438090
6.7287000 0.0975110 -0.1022750 0.1723250
2.6641300 0.2328480 -0.2377280 0.3753320
1.0786800 0.3531520 -0.3121140 0.2249470
0.4232090 0.3721860 -0.0423780 -0.7919070
0.1559990 0.2476720 0.5886580 -0.1044280
Ti D
0.0518840 1.0000000
Ti F
1.2483000 1.0000000
Ti F
0.2836000 1.0000000
Ti G
0.7251000 1.0000000
end
basis "V_cc-pVTZ" SPHERICAL
V S
3321857.0000000 8.039999E-06 -4.503003E-06 9.320648E-07 -2.158944E-07 -4.093416E-07 -6.539963E-07
497435.6000000 6.251402E-05 -3.501295E-05 7.249306E-06 -1.678519E-06 -3.258956E-06 -5.267399E-06
113202.7000000 0.0003286553 -0.0001841339 3.811967E-05 -8.831213E-06 -1.65639E-05 -2.632092E-05
32063.3300000 0.001385697 -0.0007769216 0.0001610238 -3.727769E-05 -7.316689E-05 -0.0001188719
10459.6200000 0.005016217 -0.002819505 0.000585221 -0.0001356099 -0.0002512784 -0.0003968552
3775.5060000 0.01606931 -0.009087486 0.001897502 -0.0004392351 -0.0008732657 -0.00142746
1472.0400000 0.04574242 -0.02627134 0.005550909 -0.001286948 -0.002347654 -0.003679181
609.9331000 0.1128544 -0.06712726 0.01460584 -0.003382149 -0.00685315 -0.01130774
265.2634000 0.2254344 -0.1451130 0.03342974 -0.007765646 -0.0137642 -0.02128221
119.8607000 0.3140461 -0.2412483 0.06235722 -0.01447985 -0.03084679 -0.05218271
55.4489100 0.2267819 -0.2416314 0.07312435 -0.01715502 -0.02562208 -0.03599014
24.9837200 0.07334069 0.03067362 -0.01911472 0.004610101 -0.01005123 -0.03088759
11.8805600 0.1102474 0.4970415 -0.2817249 0.06827831 0.1795330 0.3380657
5.6603110 0.1131358 0.4958875 -0.4488151 0.1161368 0.1522400 0.2389559
2.4957030 0.01971295 0.09181868 0.09202696 -0.03277049 0.09483887 0.07609068
1.1778660 -0.0004719088 -0.005392514 0.7110117 -0.2280000 -1.0148760 -2.4081130
0.5200440 0.0001861606 0.000710238 0.4309274 -0.2793991 0.2308810 2.6335920
0.1159650 -6.208598E-05 -0.0006363128 0.02604589 0.2771165 2.1133210 -0.0535851
0.0589380 7.295314E-05 0.0005979932 -0.01101049 0.5852999 -1.2530480 -2.2301350
V S
0.0269460 1.0000000
V P
13273.2000000 0.0000430 -0.0000150 0.0000040 0.0000040 0.0000090
3142.1260000 0.0003840 -0.0001310 0.0000320 0.0000390 0.0000750
1020.5880000 0.0022100 -0.0007550 0.0001830 0.0002230 0.0004790
390.4407000 0.0096780 -0.0033250 0.0008020 0.0009960 0.0019060
165.5043000 0.0339360 -0.0118110 0.0028620 0.0034980 0.0075120
75.3200600 0.0959170 -0.0342560 0.0082870 0.0102960 0.0195300
36.0550300 0.2088530 -0.0773630 0.0188700 0.0229620 0.0504020
17.8043600 0.3306600 -0.1284560 0.0313070 0.0392080 0.0706850
9.0029290 0.3323120 -0.1350780 0.0336600 0.0399430 0.1087750
4.5945440 0.1581880 0.0208380 -0.0094790 -0.0071210 -0.0585360
2.2767600 0.0222520 0.3204990 -0.0923130 -0.1162250 -0.2154480
1.1011780 -0.0015650 0.4602600 -0.1489890 -0.1694960 -0.6773420
0.5186380 -0.0013530 0.2953460 -0.0836440 -0.1553740 0.5859790
0.2005650 -0.0002650 0.0490460 0.2493390 0.3950220 1.1291080
0.0812910 0.0000290 -0.0038240 0.5805150 0.6789080 -0.9740510
V P
0.0317950 1.0000000
V D
77.6115000 0.0035950 -0.0038180 0.0060010
22.9159000 0.0252100 -0.0267170 0.0422060
8.2795400 0.0947860 -0.1036900 0.1707510
3.3099300 0.2303630 -0.2476890 0.3855180
1.3586300 0.3528940 -0.3115230 0.2062040
0.5413500 0.3704140 -0.0228270 -0.7786690
0.2023560 0.2457180 0.5697260 -0.1147210
V D
0.0675680 1.0000000
V F
1.7749000 1.0000000
V F
0.4125000 1.0000000
V G
1.1368000 1.0000000
end
basis "Cr_cc-pVTZ" SPHERICAL
Cr S
6177194.0000000 4.128667E-06 -2.301772E-06 4.862957E-07 -1.102451E-07 2.179893E-07 -3.669010E-07
924929.5000000 3.210767E-05 -1.789536E-05 3.776645E-06 -8.530233E-07 1.61294E-06 -2.768353E-06
210486.5000000 0.0001688416 -9.416174E-05 1.990664E-05 -4.520358E-06 9.111842E-06 -1.521014E-05
59620.0500000 0.000712852 -0.0003975074 8.389164E-05 -1.891612E-05 3.500645E-05 -6.066288E-05
19450.7600000 0.002589325 -0.001447025 0.0003065706 -6.974344E-05 0.0001435315 -0.0002374959
7022.0560000 0.00837735 -0.004694622 0.0009944107 -0.0002237867 0.0004035896 -0.0007077071
2738.7630000 0.02441725 -0.01382387 0.002961959 -0.0006754503 0.001425177 -0.002334389
1135.8140000 0.06365135 -0.03674643 0.007969473 -0.001789346 0.003114009 -0.005555062
495.0923000 0.1427618 -0.08647185 0.01955017 -0.004477858 0.009814449 -0.01585142
224.7487000 0.2541275 -0.1696735 0.04085035 -0.009140144 0.01474698 -0.02737888
105.3836000 0.3009512 -0.2507089 0.06929003 -0.01610562 0.03911512 -0.06106975
50.1935900 0.1766513 -0.1961156 0.06146984 -0.0133487 0.009170888 -0.02887227
22.2495700 0.06936709 0.1457244 -0.06981302 0.01426027 0.01559878 0.006813714
10.9826500 0.1179579 0.5466706 -0.3517597 0.0893169 -0.2816844 0.4327670
5.3836650 0.08916187 0.3979434 -0.3828629 0.08885279 -0.006895261 0.1968410
2.3436850 0.0110363 0.05277007 0.2676401 -0.06368776 -0.1769781 -0.3764657
1.1052020 -0.0003546048 -0.004374537 0.7175950 -0.2783262 1.4430610 -2.0524730
0.4878480 0.0001057311 0.0003204035 0.3020814 -0.1830071 -1.0293180 2.9757410
0.0895990 1.11464E-05 -5.142077E-05 0.007749514 0.6790937 -1.3076670 -2.2117050
Cr S
0.0334230 1.0000000
Cr P
14454.2000000 0.0000440 -0.0000150 0.0000040 0.0000040 0.0000100
3421.6760000 0.0003890 -0.0001350 0.0000320 0.0000400 0.0000790
1111.3870000 0.0022410 -0.0007770 0.0001850 0.0002290 0.0005120
425.1918000 0.0098210 -0.0034270 0.0008100 0.0010190 0.0020230
180.2623000 0.0344710 -0.0121890 0.0029060 0.0036020 0.0080550
82.0611700 0.0974600 -0.0353880 0.0083910 0.0105500 0.0207720
39.2972600 0.2119850 -0.0799150 0.0191930 0.0237020 0.0542240
19.4195900 0.3339900 -0.1323350 0.0315640 0.0399880 0.0746850
9.8288990 0.3301370 -0.1354010 0.0334170 0.0404370 0.1159890
5.0168100 0.1522270 0.0320080 -0.0129070 -0.0120740 -0.0765840
2.4870910 0.0204250 0.3338490 -0.0936590 -0.1189390 -0.2439310
1.1987800 -0.0013600 0.4617730 -0.1499770 -0.1781000 -0.6801810
0.5586950 -0.0011950 0.2812900 -0.0672340 -0.1238650 0.7336640
0.2089240 -0.0001970 0.0418430 0.2707590 0.4297220 0.9991200
0.0846080 0.0000230 -0.0040020 0.5758070 0.6507860 -1.0170810
Cr P
0.0332580 1.0000000
Cr D
88.5768000 0.0036210 -0.0041220 0.0059540
26.2045000 0.0257660 -0.0293070 0.0425320
9.5174700 0.0975560 -0.1150620 0.1745110
3.8224800 0.2363120 -0.2730680 0.3939000
1.5751200 0.3582860 -0.3144230 0.1492790
0.6289280 0.3685430 0.0420970 -0.8102450
0.2344240 0.2354940 0.5914030 0.0109110
Cr D
0.0768150 1.0000000
Cr F
2.2510000 1.0000000
Cr F
0.5315000 1.0000000
Cr G
1.4459000 1.0000000
end
basis "Mn_cc-pVTZ" SPHERICAL
Mn S
3960805.0000000 8.242127E-06 -3.936095E-06 9.462709E-07 -2.095391E-07 -4.121231E-07 -6.805493E-07
593115.5000000 6.408587E-05 -3.060481E-05 7.360584E-06 -1.629439E-06 -3.282099E-06 -5.460516E-06
134976.8000000 0.0003369253 -0.0001609626 3.869935E-05 -8.570592E-06 -1.667433E-05 -2.743893E-05
38230.6700000 0.001420648 -0.0006792348 0.000163511 -3.619272E-05 -7.369999E-05 -0.0001230291
12471.5400000 0.005143683 -0.002466182 0.0005941775 -0.0001316146 -0.0002529495 -0.0004146269
4501.7430000 0.01648569 -0.007957629 0.001927737 -0.000426681 -0.0008801425 -0.001475151
1755.2120000 0.0469856 -0.02307248 0.005641731 -0.00125027 -0.002365482 -0.00385914
727.3039000 0.1162437 -0.05932956 0.01487848 -0.003294665 -0.006926354 -0.01168405
316.3678000 0.2335277 -0.1299451 0.03414783 -0.00758186 -0.01393851 -0.02257185
143.0098000 0.3292837 -0.2212352 0.06405794 -0.01422864 -0.0314384 -0.05399759
66.2180500 0.2440304 -0.2292550 0.07557659 -0.01693796 -0.02625749 -0.04032351
29.9189600 0.07219806 0.03580733 -0.0194607 0.004454298 -0.01048313 -0.02742526
14.3031800 0.07687806 0.5107602 -0.2957874 0.06867042 0.1856472 0.3485593
6.8394510 0.07852235 0.5008307 -0.4521170 0.1113335 0.1524839 0.2757818
3.0123740 0.01294109 0.0901183 0.1224531 -0.0390082 0.07411368 -0.05499812
1.4188080 -0.0003784873 -0.006909909 0.7169756 -0.2215755 -1.0180970 -2.2925450
0.6236240 -2.503203E-05 -0.0001912925 0.4092712 -0.2544359 0.2980372 2.6356440
0.1340980 -2.421517E-05 -0.0006032312 0.02221969 0.2865866 1.9719890 -0.3379113
0.0655480 3.462071E-05 0.0005621608 -0.009011202 0.5755741 -1.1792530 -1.7896070
Mn S
0.0295840 1.0000000
Mn P
16205.8600000 0.0000420 -0.0000150 0.0000030 0.0000040 0.0000100
3836.2740000 0.0003730 -0.0001290 0.0000300 0.0000400 0.0000810
1246.0480000 0.0021490 -0.0007480 0.0001720 0.0002260 0.0005120
476.7535000 0.0094450 -0.0033080 0.0007620 0.0010130 0.0020710
202.1895000 0.0332970 -0.0118110 0.0027260 0.0035750 0.0081110
92.0948700 0.0947590 -0.0345330 0.0079760 0.0106120 0.0215570
44.1472000 0.2081440 -0.0787850 0.0182870 0.0239020 0.0553160
21.8546800 0.3318050 -0.1321830 0.0307760 0.0412790 0.0802630
11.0859600 0.3331750 -0.1371950 0.0323730 0.0414750 0.1177300
5.6741080 0.1576010 0.0270750 -0.0099780 -0.0094580 -0.0650690
2.8231700 0.0214450 0.3288910 -0.0905290 -0.1236950 -0.2829140
1.3686210 -0.0025580 0.4572800 -0.1380040 -0.1743920 -0.6491660
0.6444310 -0.0020270 0.2889080 -0.0779650 -0.1291700 0.6925670
0.2483820 -0.0003600 0.0474330 0.2295600 0.4003480 0.9789900
0.0972550 0.0000340 -0.0035220 0.5761220 0.6696460 -0.9213570
Mn P
0.0366330 1.0000000
Mn D
100.6630000 0.0035790 -0.0034540 0.0056850
29.8336000 0.0258270 -0.0249250 0.0411710
10.8894000 0.0985590 -0.0976350 0.1693220
4.3935800 0.2383270 -0.2366920 0.3859120
1.8178200 0.3587070 -0.2923500 0.1869090
0.7278270 0.3650920 -0.0049730 -0.6781130
0.2712950 0.2337380 0.5065880 -0.2582600
Mn D
0.0883090 1.0000000
Mn F
2.7382000 1.0000000
Mn F
0.6543000 1.0000000
Mn G
1.7335000 1.0000000
end
basis "Fe_cc-pVTZ" SPHERICAL
Fe S
4316265.0000000 8.048803E-06 -4.155954E-06 9.532178E-07 -2.063008E-07 -4.009367E-07 -6.966042E-07
646342.4000000 6.258306E-05 -3.231401E-05 7.414605E-06 -1.604169E-06 -3.189255E-06 -5.568036E-06
147089.7000000 0.0003290239 -0.0001699525 3.898393E-05 -8.438437E-06 -1.623079E-05 -2.813684E-05
41661.5200000 0.001387355 -0.0007171369 0.0001647152 -3.563151E-05 -7.15792E-05 -0.0001252418
13590.7700000 0.005023256 -0.002603625 0.000598598 -0.0001295998 -0.0002463958 -0.0004260787
4905.7500000 0.0161014 -0.008399109 0.00194239 -0.0004201534 -0.0008544907 -0.00149906
1912.7460000 0.04590034 -0.02434109 0.005687237 -0.001231954 -0.002307593 -0.003979103
792.6043000 0.1136154 -0.06251948 0.01501329 -0.003248922 -0.006728292 -0.01185686
344.8065000 0.2283869 -0.1365929 0.03452455 -0.007493717 -0.01366165 -0.02346734
155.8999000 0.3221159 -0.2312707 0.0649582 -0.01410102 -0.0306224 -0.05467736
72.2309100 0.2383661 -0.2383734 0.07716194 -0.0169160 -0.02631137 -0.0439382
32.7250600 0.07404667 0.03123837 -0.01873411 0.004218996 -0.009760183 -0.02376103
15.6676200 0.09214197 0.5086818 -0.3009185 0.0683381 0.1801906 0.3435928
7.5034830 0.0933979 0.4987695 -0.4554661 0.1098201 0.1529634 0.3192960
3.3122230 0.01573965 0.09033552 0.1286463 -0.04009005 0.05505413 -0.1343207
1.5584710 -0.0004186682 -0.006005337 0.7183316 -0.2174739 -0.9551364 -2.2210200
0.6839140 5.376318E-05 0.0002312454 0.4051743 -0.2465135 0.2586813 2.5711420
0.1467570 -3.816654E-05 -0.000564368 0.02168227 0.2731435 1.8340490 -0.2292404
0.0705830 4.319603E-05 0.000499226 -0.008343566 0.5748321 -0.9333240 -1.8324520
Fe S
0.0314490 1.0000000
Fe P
17745.6900000 0.0000410 -0.0000150 0.0000030 0.0000050 0.0000110
4200.7210000 0.0003690 -0.0001300 0.0000290 0.0000420 0.0000870
1364.4290000 0.0021290 -0.0007510 0.0001650 0.0002410 0.0005410
522.0806000 0.0093690 -0.0033290 0.0007340 0.0010850 0.0022260
221.4595000 0.0330970 -0.0119120 0.0026260 0.0038310 0.0085930
100.9096000 0.0944310 -0.0349330 0.0077250 0.0114230 0.0233390
48.4011500 0.2080770 -0.0799890 0.0177330 0.0257920 0.0588440
23.9853600 0.3323330 -0.1346360 0.0300550 0.0448180 0.0882890
12.1825000 0.3329870 -0.1385980 0.0310940 0.0445980 0.1231920
6.2422980 0.1568430 0.0302780 -0.0100480 -0.0111770 -0.0631860
3.1109440 0.0215490 0.3332160 -0.0883060 -0.1381340 -0.3549020
1.5099580 -0.0020950 0.4561530 -0.1298240 -0.1882850 -0.6197080
0.7108450 -0.0017390 0.2850510 -0.0769370 -0.1073990 0.8129860
0.2731900 -0.0003000 0.0461440 0.2126610 0.4448630 0.8191180
0.1042330 0.0000290 -0.0032490 0.5730610 0.6402390 -0.9017050
Fe P
0.0382910 1.0000000
Fe D
113.3440000 0.0035300 -0.0038900 0.0056950
33.6414000 0.0257840 -0.0284420 0.0420010
12.3310000 0.0991190 -0.1124290 0.1735400
4.9947800 0.2390730 -0.2742570 0.4101570
2.0728000 0.3571990 -0.3155460 0.1132520
0.8307530 0.3621880 0.0571090 -0.7696800
0.3091780 0.2364610 0.5636040 -0.0316430
Fe D
0.1001300 1.0000000
Fe F
3.2758000 1.0000000
Fe F
0.7920000 1.0000000
Fe G
2.0897000 1.0000000
end
basis "Co_cc-pVTZ" SPHERICAL
Co S
4675675.0000000 7.979026E-06 -4.20024E-06 9.592692E-07 -2.02884E-07 -3.863053E-07 -7.174687E-07
700161.5000000 6.204071E-05 -3.265831E-05 7.461851E-06 -1.57758E-06 -3.068788E-06 -5.722157E-06
159337.3000000 0.0003261735 -0.0001717644 3.923137E-05 -8.298813E-06 -1.564826E-05 -2.90097E-05
45130.4600000 0.00137536 -0.0007247853 0.0001657706 -3.504154E-05 -6.883588E-05 -0.0001285845
14722.3800000 0.004979997 -0.002631462 0.0006024335 -0.0001274655 -0.0002377367 -0.0004398434
5314.2220000 0.01596434 -0.008489272 0.001955217 -0.0004132695 -0.0008213173 -0.001537586
2072.0180000 0.04552086 -0.02460619 0.005726326 -0.001212261 -0.00222963 -0.004116022
858.6188000 0.1127385 -0.06322059 0.01512984 -0.003199318 -0.006467841 -0.01215514
373.5497000 0.2268262 -0.1381957 0.03483973 -0.007390972 -0.01325463 -0.02440441
168.9229000 0.3203074 -0.2340680 0.06570351 -0.01393649 -0.02946686 -0.05601976
78.2963900 0.2374021 -0.2415002 0.07831503 -0.01678575 -0.02599066 -0.04689449
35.5212300 0.07477686 0.03035312 -0.01877037 0.004149856 -0.008499807 -0.02168828
17.0414400 0.09581872 0.5101341 -0.3062663 0.06797646 0.1727316 0.3477789
8.1730000 0.09649911 0.4974939 -0.4566429 0.1075807 0.1512189 0.3500597
3.6103180 0.01623362 0.08970746 0.1378169 -0.04166022 0.03554509 -0.2048551
1.6970470 -0.0004535497 -0.005941034 0.7193676 -0.2128044 -0.8829353 -2.1632110
0.7435320 5.113519E-05 0.0002175362 0.3992579 -0.2381360 0.2143530 2.5240910
0.1583440 -4.174508E-05 -0.0005480155 0.02079933 0.2650788 1.7118650 -0.1590011
0.0750360 4.027577E-05 0.0004525804 -0.007820663 0.5722774 -0.7140037 -1.8252670
Co S
0.0330910 1.0000000
Co P
19267.7800000 0.0000410 -0.0000150 -0.0000030 0.0000050 0.0000110
4560.9860000 0.0003690 -0.0001310 -0.0000290 0.0000450 0.0000920
1481.4360000 0.0021280 -0.0007580 -0.0001670 0.0002550 0.0005630
566.8671000 0.0093720 -0.0033630 -0.0007420 0.0011440 0.0023540
240.4910000 0.0331550 -0.0120540 -0.0026620 0.0040610 0.0089760
109.6105000 0.0947520 -0.0354240 -0.0078410 0.0120950 0.0248100
52.5949100 0.2090930 -0.0812870 -0.0180510 0.0274760 0.0615800
26.0836100 0.3337220 -0.1369080 -0.0305800 0.0475570 0.0947770
13.2614300 0.3322080 -0.1390190 -0.0313120 0.0473020 0.1266930
6.7997780 0.1546130 0.0354680 0.0113110 -0.0144180 -0.0637540
3.3934140 0.0209020 0.3384980 0.0899900 -0.1500620 -0.4185660
1.6487660 -0.0020240 0.4544330 0.1307330 -0.1990920 -0.5678650
0.7762820 -0.0016970 0.2797930 0.0718080 -0.0797830 0.8754060
0.2980030 -0.0002800 0.0447760 -0.2216580 0.4590350 0.7182630
0.1136180 0.0000260 -0.0031510 -0.5710250 0.6174950 -0.8747220
Co P
0.0416240 1.0000000
Co D
126.2640000 0.0035100 -0.0040670 0.0054700
37.5226000 0.0258840 -0.0300530 0.0408130
13.8021000 0.1000580 -0.1196200 0.1689780
5.6092700 0.2405470 -0.2915130 0.4093590
2.3336900 0.3568430 -0.3180480 0.0863160
0.9364150 0.3595790 0.0916980 -0.7690080
0.3482370 0.2366290 0.5608230 0.0033550
Co D
0.1123530 1.0000000
Co F
3.8137000 1.0000000
Co F
0.9309000 1.0000000
Co G
2.4709000 1.0000000
end
basis "Ni_cc-pVTZ" SPHERICAL
Ni S
5045991.0000000 8.208996E-06 -3.657849E-06 9.594149E-07 -2.013753E-07 -3.924245E-07 -7.303633E-07
755614.2000000 6.382884E-05 -2.844094E-05 7.462614E-06 -1.565832E-06 -3.113909E-06 -5.802013E-06
171956.8000000 0.00033558 -0.0001495928 3.923843E-05 -8.237182E-06 -1.590447E-05 -2.958547E-05
48704.7900000 0.001415075 -0.0006313009 0.0001657868 -3.478105E-05 -6.981394E-05 -0.0001301499
15888.4100000 0.005124444 -0.002293052 0.0006025905 -0.0001265265 -0.0002417848 -0.0004495332
5735.1230000 0.01643256 -0.007405123 0.001955662 -0.0004102589 -0.0008326195 -0.001553314
2236.1370000 0.04689398 -0.02152032 0.005730391 -0.001203834 -0.002270294 -0.004219884
926.6468000 0.1163534 -0.05560974 0.01514756 -0.003179062 -0.006557427 -0.01225419
403.1743000 0.2350511 -0.1230176 0.03493499 -0.007353828 -0.01354288 -0.02519707
182.3476000 0.3350184 -0.2130104 0.06598072 -0.01389022 -0.02989768 -0.05621717
84.5488500 0.2534779 -0.2265837 0.07893083 -0.01677875 -0.02693106 -0.05022229
38.3963400 0.07300901 0.03546796 -0.01906249 0.004163378 -0.007827693 -0.01677412
18.4585900 0.06184244 0.5181697 -0.3095921 0.06814703 0.1741667 0.3388021
8.8635480 0.06302956 0.5025630 -0.4558610 0.1061029 0.1595468 0.3984975
3.9162270 0.01008063 0.08955674 0.1482931 -0.0433998 0.0199555 -0.3032053
1.8388700 -0.0002244528 -0.007031311 0.7134039 -0.2094950 -0.8897000 -2.0796190
0.8043620 -5.932767E-05 -0.0004339167 0.3976063 -0.2310271 0.2486892 2.5005420
0.1697970 -1.158562E-05 -0.0005831711 0.02295523 0.2590532 1.6130120 -0.2169002
0.0793060 8.115109E-06 0.0004228788 -0.009151758 0.5691426 -0.5990277 -1.7091780
Ni S
0.0346770 1.0000000
Ni P
21027.9200000 0.0000410 -0.0000150 0.0000030 0.0000060 0.0000110
4977.5600000 0.0003630 -0.0001290 0.0000260 0.0000530 0.0000950
1616.7400000 0.0020970 -0.0007490 0.0001520 0.0003050 0.0005800
618.6718000 0.0092500 -0.0033280 0.0006780 0.0013640 0.0024510
262.5183000 0.0327960 -0.0119470 0.0024270 0.0048760 0.0092820
119.6907000 0.0940040 -0.0352420 0.0072010 0.0145030 0.0260090
57.4658500 0.2082800 -0.0812040 0.0165780 0.0332960 0.0640960
28.5282900 0.3336540 -0.1374930 0.0283920 0.0574820 0.1007100
14.5214800 0.3329040 -0.1392260 0.0285990 0.0587020 0.1325390
7.4538500 0.1553720 0.0360160 -0.0101320 -0.0199040 -0.0650890
3.7235530 0.0208590 0.3391280 -0.0829120 -0.1946950 -0.4897560
1.8098130 -0.0024400 0.4504720 -0.1159980 -0.2396130 -0.4984550
0.8513360 -0.0019980 0.2817830 -0.0727950 -0.0022320 0.9663570
0.3248140 -0.0003380 0.0478980 0.1956400 0.5214350 0.5283790
0.1195220 0.0000350 -0.0029870 0.5670990 0.5455400 -0.8676760
Ni P
0.0423660 1.0000000
Ni D
140.2527000 0.0033760 -0.0034950 0.0050520
41.7261000 0.0251410 -0.0260150 0.0380870
15.3981000 0.0977460 -0.1038760 0.1561130
6.2771000 0.2347090 -0.2520700 0.3861560
2.6185000 0.3469450 -0.2945800 0.1756050
1.0526000 0.3510680 0.0011520 -0.6268070
0.3916000 0.2502550 0.4385890 -0.3427750
Ni D
0.1262000 1.0000000
Ni F
4.5046000 1.0000000
Ni F
1.1286000 1.0000000
Ni G
2.9771000 1.0000000
end
basis "Cu_cc-pVTZ" SPHERICAL
Cu S
5430321.0000000 7.801026E-06 -4.404706E-06 9.704682E-07 -1.959354E-07 -3.532229E-07 -7.508267E-07
813166.5000000 6.065666E-05 -3.424801E-05 7.549245E-06 -1.523472E-06 -2.798812E-06 -5.972018E-06
185054.4000000 0.0003188964 -0.0001801238 3.968892E-05 -8.014808E-06 -1.432517E-05 -3.039682E-05
52414.6600000 0.001344687 -0.0007600455 0.00016772 -3.383992E-05 -6.270946E-05 -0.0001340405
17098.6800000 0.00486905 -0.002759348 0.0006095101 -0.0001231191 -0.000217949 -0.0004615778
6171.9940000 0.01561013 -0.00890097 0.001978846 -0.0003992085 -0.0007474316 -0.001601064
2406.4810000 0.04452077 -0.02579378 0.005798049 -0.0011719 -0.002049271 -0.004330942
997.2584000 0.1103111 -0.06623861 0.01534158 -0.003096141 -0.005885203 -0.01265434
433.9289000 0.2220342 -0.1445927 0.03540484 -0.007171993 -0.01226885 -0.02586864
196.2869000 0.3133739 -0.2440110 0.06702098 -0.01356621 -0.02683147 -0.05835428
91.0428000 0.2315121 -0.2504837 0.08026945 -0.01643989 -0.02479261 -0.05132322
41.3842500 0.0764092 0.02852577 -0.01927231 0.004107628 -0.005984746 -0.01908953
19.9327800 0.1103818 0.5115874 -0.3160129 0.06693964 0.1557124 0.3586116
9.5818910 0.1094372 0.4928061 -0.4573162 0.1028221 0.1436683 0.3885818
4.2345160 0.01836311 0.08788437 0.1550841 -0.04422945 0.008374103 -0.3057106
1.9858140 -0.0006043084 -0.005820281 0.7202872 -0.2031191 -0.7460711 -2.0698960
0.8670830 5.092245E-05 0.0002013508 0.3885122 -0.2230022 0.1244367 2.4317740
0.1813390 -5.54073E-05 -0.0005182553 0.01924326 0.2517975 1.5101100 -0.02121974
0.0836570 3.969482E-05 0.0003731503 -0.007103807 0.5650091 -0.3477122 -1.8202510
Cu S
0.0362670 1.0000000
Cu P
22760.5700000 0.0000400 -0.0000150 0.0000030 0.0000050 0.0000110
5387.6790000 0.0003610 -0.0001310 0.0000250 0.0000490 0.0000960
1749.9450000 0.0020830 -0.0007550 0.0001470 0.0002780 0.0005900
669.6653000 0.0091970 -0.0033590 0.0006560 0.0012530 0.0024840
284.1948000 0.0326600 -0.0120810 0.0023510 0.0044470 0.0094630
129.6077000 0.0937950 -0.0357030 0.0070040 0.0133700 0.0264530
62.2541500 0.2082740 -0.0825020 0.0161310 0.0304690 0.0656890
30.9296400 0.3339930 -0.1398900 0.0277700 0.0534470 0.1027320
15.7582700 0.3324930 -0.1407290 0.0275670 0.0526390 0.1370410
8.0942110 0.1547280 0.0387660 -0.0101150 -0.0168810 -0.0709610
4.0469210 0.0212710 0.3426950 -0.0810090 -0.1794480 -0.5047080
1.9678690 -0.0016900 0.4523100 -0.1104090 -0.2095880 -0.4780560
0.9252950 -0.0015160 0.2770540 -0.0717320 -0.0396330 0.9428920
0.3529920 -0.0002420 0.0438850 0.1879300 0.5021300 0.5446990
0.1273070 0.0000230 -0.0028020 0.5646290 0.5811110 -0.8327660
Cu P
0.0443560 1.0000000
Cu D
173.8970000 0.0027000 -0.0033630 0.0041330
51.8869000 0.0209090 -0.0260790 0.0330850
19.3419000 0.0844080 -0.1082310 0.1383360
7.9757200 0.2139990 -0.2822170 0.3901660
3.3982300 0.3359800 -0.3471900 0.1698420
1.4093200 0.3573010 0.0267110 -0.6830180
0.5488580 0.2645780 0.4920470 -0.2657970
Cu D
0.1901990 1.0000000
Cu F
5.0821000 1.0000000
Cu F
1.2797000 1.0000000
Cu G
3.4835000 1.0000000
end
basis "Zn_cc-pVTZ" SPHERICAL
Zn S
5820021.0000000 8.549241E-06 -2.640069E-06 9.967103E-07 1.995818E-07 -5.43591E-07 8.040791E-07
871523.4000000 6.64741E-05 -2.05272E-05 7.754163E-06 1.552973E-06 -4.336894E-06 6.282936E-06
198335.0000000 0.0003494962 -0.0001079859 4.076019E-05 8.161259E-06 -2.197572E-05 3.281868E-05
56176.3100000 0.001473832 -0.0004558577 0.0001722811 3.450747E-05 -9.747392E-05 0.0001398858
18325.8200000 0.00533833 -0.001657758 0.000625937 0.0001253275 -0.0003331615 0.0005029836
6614.9550000 0.01712708 -0.005368492 0.002032855 0.000407299 -0.001166192 0.001655419
2579.1990000 0.04894085 -0.01571249 0.005954646 0.001192734 -0.003119308 0.004778677
1068.8490000 0.1217934 -0.04122558 0.0157664 0.00316314 -0.009239504 0.01292479
465.1045000 0.2476589 -0.09406459 0.03637638 0.007303942 -0.01855471 0.02925831
210.4130000 0.3582431 -0.1719954 0.06892343 0.01391279 -0.04281189 0.05791816
97.6162900 0.2798174 -0.1958523 0.08238093 0.0167062 -0.03571095 0.06640681
44.3802000 0.06857491 0.04532907 -0.0201136 -0.004035586 -0.0163835 -0.007388966
21.4230800 -0.001311092 0.5244442 -0.3252526 -0.06968861 0.2644664 -0.3329989
10.3089100 0.001914001 0.5006142 -0.4602899 -0.1030105 0.2086588 -0.5917865
4.5536450 -0.000875922 0.08945527 0.1635546 0.04471442 -0.01774382 0.9011406
2.1328210 0.0003740096 -0.002146262 0.7297118 0.2150027 -1.3538730 1.5859510
0.9296970 -0.0001401399 0.002112113 0.3769751 0.2220163 0.8182926 -2.7880080
0.1921470 4.757132E-05 -0.000413398 0.01433224 -0.3114776 1.6950360 2.0718840
0.0875950 -3.642711E-05 0.0003209752 -0.00667121 -0.5693429 -1.3886560 -0.6012025
Zn S
0.0377020 1.0000000
Zn P
24411.9800000 0.0000410 -0.0000150 0.0000030 0.0000050 0.0000120
5778.5180000 0.0003610 -0.0001350 0.0000250 0.0000420 0.0000960
1876.8620000 0.0020880 -0.0007820 0.0001440 0.0002380 0.0005940
718.2361000 0.0092210 -0.0034780 0.0006450 0.0010880 0.0024840
304.8327000 0.0327730 -0.0125200 0.0023110 0.0038210 0.0095370
139.0453000 0.0941790 -0.0370160 0.0068980 0.0116440 0.0264790
66.8041700 0.2091320 -0.0855590 0.0158820 0.0261670 0.0663660
33.2069900 0.3345690 -0.1447180 0.0273500 0.0467500 0.1024580
16.9281600 0.3303590 -0.1434420 0.0266210 0.0433090 0.1386830
8.6962290 0.1523470 0.0435950 -0.0108580 -0.0134290 -0.0801400
4.3505100 0.0229840 0.3488880 -0.0798530 -0.1538970 -0.4960690
2.1165230 0.0016070 0.4538650 -0.1061270 -0.1674130 -0.4635100
0.9953870 0.0004680 0.2685940 -0.0688830 -0.0849950 0.8745310
0.3781120 0.0000660 0.0388680 0.1843850 0.4508130 0.6297900
0.1345790 -0.0000020 -0.0024920 0.5617880 0.6408690 -0.8116860
Zn P
0.0462820 1.0000000
Zn D
205.6177000 0.0023420 0.0032790 0.0037400
61.4498100 0.0186060 0.0261760 0.0318250
23.0568900 0.0771020 0.1113670 0.1322290
9.5777390 0.2020260 0.3045810 0.4245500
4.1337340 0.3294540 0.3862990 0.1203700
1.7475180 0.3609760 -0.0583750 -0.7626610
0.6995600 0.2716570 -0.5388760 -0.1128230
Zn D
0.2516080 1.0000000
Zn F
5.7922000 1.0000000
Zn F
1.4851000 1.0000000
Zn G
4.1144000 1.0000000
end
basis "Ga_cc-pVTZ" SPHERICAL
Ga S
6558157.3000000 0.0000080 -0.0000025 0.0000009 0.0000002
982025.3400000 0.0000622 -0.0000193 0.0000074 0.0000017
223467.6900000 0.0003270 -0.0001014 0.0000387 0.0000090
63288.2910000 0.0013794 -0.0004281 0.0001633 0.0000380
20642.9400000 0.0049993 -0.0015582 0.0005944 0.0001382
7450.5224000 0.0160605 -0.0050469 0.0019292 0.0004489
2905.0744000 0.0460124 -0.0148056 0.0056689 0.0013188
1204.2100000 0.1152224 -0.0389482 0.0150282 0.0035016
524.3045400 0.2373921 -0.0896832 0.0350222 0.0081673
237.4656300 0.3531989 -0.1664076 0.0671135 0.0157338
110.5786600 0.2915500 -0.2004010 0.0850156 0.0200284
51.3746240 0.0812129 0.0114943 -0.0047212 -0.0010136
24.4408460 0.0007655 0.4958134 -0.3016737 -0.0750162
11.7685910 0.0016124 0.5295550 -0.4825489 -0.1257980
5.3421190 -0.0007530 0.1110185 0.0891695 0.0300857
2.4950360 0.0003134 -0.0007000 0.7287830 0.2488169
1.0987730 -0.0001306 0.0022283 0.4288542 0.2843706
0.2601800 0.0000513 -0.0005014 0.0207249 -0.3110594
Ga S
0.1270790 1.0000000
Ga S
0.0544080 1.0000000
Ga P
8050.1674000 0.0003169 -0.0001203 0.0000200
1907.5361000 0.0027648 -0.0010492 0.0001689
618.6274600 0.0151204 -0.0058102 0.0009668
235.3241700 0.0599583 -0.0234345 0.0037797
98.8996460 0.1733120 -0.0708270 0.0119082
44.2482150 0.3410820 -0.1465511 0.0235693
20.6174290 0.3896967 -0.1769660 0.0314233
9.7805160 0.1839817 0.0363821 -0.0136188
4.4412380 0.0218896 0.4232848 -0.0734003
1.9640450 0.0011608 0.4952586 -0.1264785
0.8335780 0.0002735 0.1797428 0.0158579
Ga P
0.1934450 1.0000000
Ga P
0.0561170 1.0000000
Ga D
244.1474100 0.0020270
73.0675950 0.0165088
27.5920810 0.0703823
11.5465180 0.1911430
5.0486280 0.3254092
2.1784650 0.3678199
0.9002530 0.2744685
Ga D
0.3373270 1.0000000
Ga D
0.1169000 1.0000000
Ga F
0.2881000 1.0000000
end
basis "Ge_cc-pVTZ" SPHERICAL
Ge S
7447966.8000000 0.0000074 -0.0000023 0.0000009 -0.0000002
1115318.2000000 0.0000574 -0.0000179 0.0000069 -0.0000018
253842.6500000 0.0003019 -0.0000940 0.0000362 -0.0000093
71915.2850000 0.0012733 -0.0003964 0.0001528 -0.0000392
23470.1810000 0.0046123 -0.0014425 0.0005563 -0.0001426
8477.4918000 0.0148214 -0.0046675 0.0018018 -0.0004621
3308.3908000 0.0425536 -0.0137153 0.0053085 -0.0013614
1372.6054000 0.1073055 -0.0361797 0.0140877 -0.0036175
598.2200700 0.2245178 -0.0841679 0.0332013 -0.0085359
271.3860200 0.3453131 -0.1588767 0.0644621 -0.0166506
126.9779500 0.3045261 -0.2033807 0.0869540 -0.0225911
60.2220650 0.0990670 -0.0251410 0.0118745 -0.0032147
28.0185820 0.0041317 0.4575152 -0.2724534 0.0744998
13.5175220 0.0010347 0.5571939 -0.5001452 0.1440333
6.3094060 -0.0004856 0.1397055 0.0108554 -0.0080815
2.9045340 0.0001805 0.0022645 0.7216469 -0.2704163
1.2875560 -0.0000912 0.0020927 0.4805213 -0.3401607
0.1677320 -0.0000266 0.0003281 -0.0102297 0.6190657
Ge S
0.3365520 1.0000000
Ge S
0.0710690 1.0000000
Ge P
6979.5982000 0.0004569 -0.0001756 0.0000348
1654.1648000 0.0039562 -0.0015305 0.0003014
536.0286500 0.0213143 -0.0083145 0.0016487
203.5371300 0.0818715 -0.0328718 0.0064982
85.2375300 0.2223732 -0.0931661 0.0186383
37.8419620 0.3905659 -0.1755542 0.0350613
17.4065120 0.3560415 -0.1467912 0.0295892
7.8814920 0.1070312 0.1862934 -0.0472458
3.5332130 0.0036941 0.5264862 -0.1249847
1.5214730 0.0019219 0.3970859 -0.1210801
0.1990930 0.0001917 -0.0033478 0.5754730
Ge P
0.5627040 1.0000000
Ge P
0.0670310 1.0000000
Ge D
282.2391100 0.0018275
84.5499570 0.0151545
32.0736560 0.0660460
13.4974950 0.1839470
5.9585500 0.3227872
2.6107880 0.3729459
1.1039870 0.2751730
Ge D
0.4240490 1.0000000
Ge D
0.1520000 1.0000000
Ge F
0.3458000 1.0000000
end
basis "As_cc-pVTZ" SPHERICAL
As S
8482339.6000000 0.0000068 -0.0000021 0.0000008 -0.0000002
1270150.9000000 0.0000528 -0.0000165 0.0000064 -0.0000018
289056.9600000 0.0002774 -0.0000866 0.0000337 -0.0000093
81879.8490000 0.0011702 -0.0003653 0.0001423 -0.0000392
26716.5640000 0.0042421 -0.0013309 0.0005188 -0.0001429
9647.5842000 0.0136557 -0.0043093 0.0016802 -0.0004629
3764.1195000 0.0393399 -0.0126973 0.0049677 -0.0013687
1561.5656000 0.0999292 -0.0336160 0.0132115 -0.0036440
680.8146700 0.2121555 -0.0789470 0.0314566 -0.0086884
309.2411900 0.3363866 -0.1514458 0.0618446 -0.0171556
145.2573600 0.3155125 -0.2042014 0.0879566 -0.0245514
69.7390480 0.1181312 -0.0557367 0.0257548 -0.0073524
31.7703250 0.0080076 0.4187607 -0.2455459 0.0720087
15.3917570 0.0003293 0.5758762 -0.5090572 0.1576254
7.3415260 -0.0001523 0.1696842 -0.0555749 0.0142074
3.3237160 0.0000247 0.0060662 0.7083796 -0.2851593
1.4858670 -0.0000366 0.0017605 0.5231027 -0.3885347
0.2115000 -0.0000094 0.0002316 -0.0111176 0.6495337
As S
0.4210860 1.0000000
As S
0.0889740 1.0000000
As P
7423.8614000 0.0004599 -0.0001794 0.0000399
1759.5166000 0.0039823 -0.0015641 0.0003488
570.2291600 0.0214638 -0.0084999 0.0018953
216.5799700 0.0824617 -0.0336327 0.0075325
90.7342520 0.2238902 -0.0953228 0.0214315
40.3087910 0.3920704 -0.1793626 0.0407807
18.5555020 0.3542238 -0.1466682 0.0325249
8.3965430 0.1048641 0.1966016 -0.0548832
3.7673670 0.0033664 0.5372088 -0.1511922
1.6297010 0.0018495 0.3857361 -0.1249011
0.2225030 0.0002297 -0.0054006 0.5855293
As P
0.5682630 1.0000000
As P
0.0804050 1.0000000
As D
321.0196100 0.0016840
96.2493050 0.0141586
36.6449630 0.0628259
15.4939650 0.1784993
6.8911380 0.3209452
3.0548310 0.3773515
1.3142410 0.2750231
As D
0.5134300 1.0000000
As D
0.1877000 1.0000000
As F
0.4158000 1.0000000
end
basis "Se_cc-pVTZ" SPHERICAL
Se S
9563600.0000000 0.0000063 -0.0000020 0.0000008 -0.0000002
1432100.0000000 0.0000489 -0.0000153 0.0000060 -0.0000018
325910.0000000 0.0002574 -0.0000806 0.0000317 -0.0000093
92312.0000000 0.0010861 -0.0003400 0.0001337 -0.0000391
30116.0000000 0.0039399 -0.0012397 0.0004883 -0.0001428
10872.0000000 0.0127041 -0.0040177 0.0015821 -0.0004627
4240.1000000 0.0367156 -0.0118672 0.0046919 -0.0013722
1758.4000000 0.0938672 -0.0315340 0.0125098 -0.0036628
766.5900000 0.2017677 -0.0746439 0.0300381 -0.0088061
348.4300000 0.3280540 -0.1452179 0.0597271 -0.0175867
164.0300000 0.3238334 -0.2038441 0.0884696 -0.0262074
79.1420000 0.1352337 -0.0788711 0.0363920 -0.0109964
35.5240000 0.0117075 0.3845825 -0.2235329 0.0695697
17.3050000 -0.0003436 0.5865270 -0.5122462 0.1683947
8.3784000 0.0001665 0.1973591 -0.1084224 0.0346160
3.7405000 -0.0001188 0.0100102 0.6936372 -0.2978702
1.6890000 0.0000204 0.0013160 0.5558711 -0.4322569
0.2552000 0.0000083 0.0001109 -0.0113832 0.6757217
Se S
0.5092700 1.0000000
Se S
0.1065100 1.0000000
Se P
8004.3000000 0.0004505 -0.0001783 0.0000430
1896.9000000 0.0039049 -0.0015554 0.0003770
614.7100000 0.0210901 -0.0084727 0.0020465
233.5000000 0.0812920 -0.0336245 0.0081899
97.8560000 0.2217841 -0.0958267 0.0233356
43.5140000 0.3907270 -0.1813907 0.0449813
20.0630000 0.3559714 -0.1503152 0.0357475
9.1127000 0.1073272 0.1948263 -0.0586866
4.1063000 0.0036985 0.5415554 -0.1709573
1.7949000 0.0018032 0.3837299 -0.1293583
0.2461500 0.0002208 -0.0050132 0.5778069
Se P
0.6243200 1.0000000
Se P
0.0889170 1.0000000
Se D
361.8500000 0.0015655
108.5500000 0.0133262
41.4330000 0.0601527
17.5790000 0.1740293
7.8627000 0.3195690
3.5180000 0.3812029
1.5348000 0.2746086
Se D
0.6081300 1.0000000
Se D
0.2220000 1.0000000
Se F
0.4620000 1.0000000
end
basis "Br_cc-pVTZ" SPHERICAL
Br S
10639000.0000000 0.0000059 -0.0000019 0.0000007 -0.0000002
1593400.0000000 0.0000461 -0.0000145 0.0000057 -0.0000018
362610.0000000 0.0002422 -0.0000761 0.0000303 -0.0000093
102700.0000000 0.0010226 -0.0003210 0.0001275 -0.0000391
33501.0000000 0.0037113 -0.0011709 0.0004659 -0.0001428
12093.0000000 0.0119785 -0.0037968 0.0015096 -0.0004628
4715.9000000 0.0346927 -0.0112307 0.0044852 -0.0013750
1955.6000000 0.0891239 -0.0299277 0.0119835 -0.0036784
852.6100000 0.1934557 -0.0712706 0.0289571 -0.0088981
387.6700000 0.3209019 -0.1403136 0.0581566 -0.0179529
182.6800000 0.3299233 -0.2030763 0.0888133 -0.0275732
88.2450000 0.1494121 -0.0960985 0.0445244 -0.0140953
39.2630000 0.0149938 0.3558086 -0.2060387 0.0672561
19.2340000 -0.0009165 0.5921792 -0.5127017 0.1766928
9.4057000 0.0004380 0.2215977 -0.1509349 0.0528861
4.1601000 -0.0002398 0.0137648 0.6789203 -0.3075955
1.8995000 0.0000736 0.0008395 0.5817697 -0.4700658
0.3011400 0.0000239 -0.0000085 -0.0111825 0.6980341
Br S
0.6047200 1.0000000
Br S
0.1251500 1.0000000
Br P
8676.5000000 0.0004357 -0.0001748 0.0000451
2055.9000000 0.0037815 -0.0015263 0.0003964
666.2300000 0.0204782 -0.0083399 0.0021555
253.1000000 0.0792834 -0.0332203 0.0086720
106.1200000 0.2178473 -0.0954180 0.0248680
47.2420000 0.3878585 -0.1824026 0.0485472
21.8250000 0.3594350 -0.1558308 0.0396156
9.9684000 0.1121995 0.1867899 -0.0605749
4.5171000 0.0043874 0.5427733 -0.1871699
1.9982000 0.0017809 0.3873309 -0.1377757
0.2814500 0.0002122 -0.0043784 0.5760896
Br P
0.7098800 1.0000000
Br P
0.1020400 1.0000000
Br D
403.8300000 0.0014732
121.1700000 0.0126725
46.3450000 0.0580451
19.7210000 0.1705103
8.8624000 0.3185958
3.9962000 0.3845023
1.7636000 0.2737737
Br D
0.7061900 1.0000000
Br D
0.2639000 1.0000000
Br F
0.5515000 1.0000000
end
basis "Kr_cc-pVTZ" SPHERICAL
Kr S
11718113.0000000 0.0000056 -0.0000018 0.0000007 -0.0000002
1754604.4000000 0.0000438 -0.0000138 0.0000055 -0.0000018
399281.3200000 0.0002305 -0.0000726 0.0000292 -0.0000093
113084.5700000 0.0009733 -0.0003063 0.0001228 -0.0000391
36885.9250000 0.0035337 -0.0011177 0.0004491 -0.0001430
13312.2090000 0.0114167 -0.0036270 0.0014557 -0.0004639
5189.9883000 0.0331325 -0.0107432 0.0043319 -0.0013801
2151.6597000 0.0854464 -0.0286992 0.0115965 -0.0037001
938.0325100 0.1869124 -0.0686679 0.0281585 -0.0089921
426.5573200 0.3149761 -0.1365155 0.0570339 -0.0183021
201.0666000 0.3343334 -0.2022458 0.0891356 -0.0287559
97.0976050 0.1608810 -0.1090569 0.0508421 -0.0167324
42.9987240 0.0178435 0.3318768 -0.1921030 0.0652410
21.1770750 -0.0013793 0.5948250 -0.5121040 0.1834422
10.4267520 0.0006572 0.2424825 -0.1857007 0.0692183
4.5850080 -0.0003388 0.0172241 0.6654119 -0.3156034
2.1176030 0.0001211 0.0003685 0.6023925 -0.5031501
0.3492250 0.0000366 -0.0001153 -0.0106453 0.7171571
Kr S
0.7070570 1.0000000
Kr S
0.1448210 1.0000000
Kr P
9366.3090000 0.0004231 -0.0001720 0.0000466
2219.5543000 0.0036743 -0.0015025 0.0004100
719.4528800 0.0199312 -0.0082269 0.0022328
273.4644600 0.0774222 -0.0328566 0.0090144
114.7522500 0.2140386 -0.0950135 0.0260115
51.1555690 0.3848556 -0.1833106 0.0513340
23.6826760 0.3626340 -0.1612161 0.0430929
10.8754840 0.1170818 0.1787644 -0.0615040
4.9551310 0.0051210 0.5437885 -0.2003424
2.2172670 0.0017539 0.3913387 -0.1457364
0.3221540 0.0002199 -0.0047800 0.5764581
Kr P
0.8064100 1.0000000
Kr P
0.1176190 1.0000000
Kr D
446.1613300 0.0014044
133.9647700 0.0121715
51.3459070 0.0563919
21.9169060 0.1676430
9.8937250 0.3177368
4.4925270 0.3872647
2.0022930 0.2728006
Kr D
0.8084090 1.0000000
Kr D
0.3006000 1.0000000
Kr F
0.6622000 1.0000000
end
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