/usr/share/nwchem/libraries/aug-cc-pwcvqz-dk is in nwchem-data 6.3+r1-1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# Elements References
# -------- ----------
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., accepted (2005).
#
# 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).
# B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
# 6796 (1992).
# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
#
basis "Sc_aug-cc-pwCVQZ-DK" SPHERICAL
Sc S
8417909.0000000 0.0000450 -0.0000260 0.0000050 -0.0000010 -0.0000020 -0.0000030 -0.0000040
1260312.0000000 0.0001300 -0.0000750 0.0000150 -0.0000040 -0.0000060 -0.0000100 -0.0000100
286798.4000000 0.0003520 -0.0002020 0.0000400 -0.0000100 -0.0000170 -0.0000260 -0.0000280
81234.6900000 0.0008820 -0.0005070 0.0001000 -0.0000240 -0.0000420 -0.0000670 -0.0000700
26503.1100000 0.0021990 -0.0012640 0.0002490 -0.0000600 -0.0001030 -0.0001600 -0.0001810
9568.7010000 0.0055320 -0.0031910 0.0006330 -0.0001530 -0.0002720 -0.0004350 -0.0004320
3732.4970000 0.0140830 -0.0081610 0.0016220 -0.0003920 -0.0006550 -0.0010050 -0.0012120
1548.4220000 0.0350930 -0.0206010 0.0041490 -0.0010030 -0.0018210 -0.0029490 -0.0027520
675.5420000 0.0814300 -0.0489160 0.0100150 -0.0024210 -0.0039590 -0.0059720 -0.0077240
307.2522000 0.1645690 -0.1043990 0.0224020 -0.0054190 -0.0101080 -0.0166370 -0.0142930
144.6672000 0.2626320 -0.1854760 0.0427710 -0.0103610 -0.0162010 -0.0236840 -0.0351350
70.0438700 0.2731620 -0.2443340 0.0651430 -0.0158320 -0.0318930 -0.0549230 -0.0368140
34.3225000 0.1412160 -0.1538870 0.0450750 -0.0110030 -0.0102390 -0.0072170 -0.0559630
15.6122400 0.0704600 0.1868870 -0.0858650 0.0211590 0.0155450 0.0034090 0.1117600
7.7437220 0.1249190 0.5333670 -0.3310660 0.0853750 0.2031530 0.3895120 0.2141660
3.8442600 0.0881650 0.3687560 -0.3584680 0.0964150 0.0891500 0.0925470 0.6131590
1.7197660 0.0113260 0.0495060 0.2210450 -0.0709410 0.0262840 -0.0164440 -1.4758760
0.8325230 -0.0004190 -0.0039720 0.6853970 -0.2398400 -0.9642330 -2.3078390 -0.6976530
0.3855640 0.0001250 0.0001950 0.3601480 -0.2720170 0.2264090 2.7174500 2.9768830
0.0967000 -0.0000430 -0.0003590 0.0191690 0.3127010 2.0955710 0.0384980 -5.7468710
0.0477780 0.0000400 0.0002880 -0.0058640 0.6137670 -1.1942840 -2.5297130 6.9531630
Sc S
0.0223630 1.0000000
Sc S
3.1672000 1.0000000
Sc S
1.6879000 1.0000000
Sc S
0.0104700 1.0000000
Sc P
22640.9700000 0.0000390 -0.0000130 -0.0000030 0.0000040 0.0000080 -0.0000090
5357.5450000 0.0001730 -0.0000570 -0.0000140 0.0000170 0.0000330 -0.0000440
1740.3730000 0.0007840 -0.0002570 -0.0000630 0.0000760 0.0001590 -0.0001670
666.6163000 0.0031410 -0.0010350 -0.0002520 0.0003070 0.0005920 -0.0008330
283.6384000 0.0111150 -0.0036790 -0.0009000 0.0010930 0.0022770 -0.0023500
129.7976000 0.0338110 -0.0113360 -0.0027610 0.0033720 0.0064620 -0.0091880
62.6795600 0.0871300 -0.0298480 -0.0073230 0.0088800 0.0186080 -0.0185450
31.5044100 0.1810660 -0.0640540 -0.0156550 0.0191230 0.0360080 -0.0537550
16.2352500 0.2894700 -0.1060770 -0.0262660 0.0317460 0.0694180 -0.0596530
8.5183240 0.3269550 -0.1280140 -0.0315690 0.0387620 0.0707610 -0.1569490
4.5190050 0.2089190 -0.0515380 -0.0120800 0.0146420 0.0575890 0.0129350
2.3665910 0.0541810 0.1753060 0.0527840 -0.0606900 -0.1767470 0.0894440
1.2152350 0.0016720 0.3929150 0.1138130 -0.1356270 -0.3333020 1.2768110
0.6143480 -0.0015710 0.3955600 0.1457620 -0.1751720 -0.5698890 -1.0591470
0.3007450 -0.0010160 0.1755030 0.0132030 -0.0771000 1.1782580 -1.3241720
0.1258340 -0.0000590 0.0190220 -0.3522610 0.5646910 0.5507190 2.3680990
0.0547190 -0.0000200 0.0000740 -0.5500870 0.5410650 -0.9782210 -1.1750710
Sc P
0.0234880 1.0000000
Sc P
4.0719000 1.0000000
Sc P
0.9994000 1.0000000
Sc P
0.0100800 1.0000000
Sc D
148.0280000 0.0004900 -0.0005030 -0.0006520 0.0008350
43.8528000 0.0041290 -0.0042440 -0.0054270 0.0083830
16.6646000 0.0186860 -0.0192830 -0.0252250 0.0331020
6.9789300 0.0578540 -0.0603550 -0.0772000 0.1257230
3.1236900 0.1370780 -0.1437060 -0.1898980 0.2477730
1.4468700 0.2310160 -0.2301500 -0.2877690 0.4535390
0.6674070 0.2956830 -0.2631470 -0.1763680 -0.5351160
0.3016330 0.3047830 -0.0555990 0.5992450 -0.8932680
0.1326740 0.2399250 0.4054920 0.5002360 1.4396580
0.0567390 0.1100890 0.4846050 -0.6733890 -0.4547520
Sc D
0.0231750 1.0000000
Sc D
2.1282000 1.0000000
Sc D
0.9691000 1.0000000
Sc D
0.0094700 1.0000000
Sc F
2.7590000 1.0000000
Sc F
1.0490000 1.0000000
Sc F
0.3989000 1.0000000
Sc F
0.1106000 1.0000000
Sc F
0.0306700 1.0000000
Sc G
2.4852000 1.0000000
Sc G
0.9067000 1.0000000
Sc G
0.2530000 1.0000000
Sc G
0.0706000 1.0000000
Sc H
2.0405000 1.0000000
Sc H
0.4934000 1.0000000
Sc H
0.1193100 1.0000000
end
basis "Ti_aug-cc-pwCVQZ-DK" SPHERICAL
Ti S
9317034.0000000 0.0000480 -0.0000270 0.0000060 -0.0000010 -0.0000020 -0.0000040 -0.0000040
1394971.0000000 0.0001370 -0.0000780 0.0000160 -0.0000040 -0.0000070 -0.0000110 -0.0000120
317453.1000000 0.0003690 -0.0002090 0.0000430 -0.0000100 -0.0000190 -0.0000290 -0.0000330
89921.0000000 0.0009180 -0.0005220 0.0001060 -0.0000250 -0.0000470 -0.0000740 -0.0000800
29338.1600000 0.0022650 -0.0012900 0.0002630 -0.0000620 -0.0001140 -0.0001770 -0.0002080
10592.6600000 0.0056370 -0.0032220 0.0006590 -0.0001560 -0.0002980 -0.0004720 -0.0004770
4132.0560000 0.0142060 -0.0081580 0.0016720 -0.0003970 -0.0007100 -0.0010940 -0.0013800
1714.2350000 0.0351600 -0.0204590 0.0042500 -0.0010080 -0.0019660 -0.0031320 -0.0029340
747.9151000 0.0813360 -0.0484440 0.0102280 -0.0024260 -0.0042390 -0.0064710 -0.0088360
340.1991000 0.1643130 -0.1033990 0.0228630 -0.0054310 -0.0108910 -0.0175340 -0.0148350
160.2060000 0.2627320 -0.1841860 0.0437150 -0.0103860 -0.0173170 -0.0259950 -0.0412370
77.5885100 0.2747630 -0.2439660 0.0667600 -0.0159460 -0.0346520 -0.0574830 -0.0353130
38.0448900 0.1433810 -0.1550920 0.0466230 -0.0111360 -0.0106910 -0.0112000 -0.0745600
17.3536200 0.0699260 0.1879170 -0.0882470 0.0212810 0.0155810 0.0114700 0.1566220
8.6420620 0.1217330 0.5361260 -0.3414970 0.0868200 0.2245120 0.4086420 0.1970970
4.3044040 0.0854080 0.3679910 -0.3594440 0.0946190 0.0886640 0.1257640 0.7633560
1.9377180 0.0109570 0.0494090 0.2370220 -0.0736970 0.0159690 -0.1612930 -2.1344110
0.9365940 -0.0003620 -0.0038250 0.6874350 -0.2412180 -1.0519990 -2.2350150 0.4049510
0.4326240 0.0000950 0.0000870 0.3500250 -0.2563650 0.3677290 2.8573850 2.1153220
0.1073520 -0.0000310 -0.0003080 0.0179040 0.3168670 2.0024320 -0.4826880 -5.0821820
0.0520340 0.0000390 0.0002850 -0.0054380 0.6062010 -1.2263140 -1.8788870 6.4423500
Ti S
0.0240380 1.0000000
Ti S
4.0519000 1.0000000
Ti S
1.0592000 1.0000000
Ti S
0.0111000 1.0000000
Ti P
25537.3300000 0.0000410 -0.0000140 0.0000030 0.0000040 0.0000080 -0.0000100
6042.2430000 0.0001750 -0.0000590 0.0000140 0.0000180 0.0000340 -0.0000450
1962.6530000 0.0007800 -0.0002620 0.0000630 0.0000790 0.0001610 -0.0001770
751.7338000 0.0030920 -0.0010410 0.0002490 0.0003140 0.0005930 -0.0008240
319.8833000 0.0109090 -0.0036910 0.0008880 0.0011130 0.0022830 -0.0024550
146.4300000 0.0332110 -0.0113840 0.0027250 0.0034320 0.0064630 -0.0090560
70.7486100 0.0858830 -0.0300860 0.0072650 0.0090940 0.0187630 -0.0196030
35.5908800 0.1795240 -0.0650050 0.0156150 0.0196660 0.0364410 -0.0531680
18.3689300 0.2888880 -0.1085090 0.0264500 0.0330480 0.0710110 -0.0659310
9.6586550 0.3276960 -0.1312330 0.0317660 0.0402020 0.0710910 -0.1487020
5.1367300 0.2100700 -0.0513800 0.0120800 0.0150120 0.0583500 -0.0224680
2.6988720 0.0549250 0.1797250 -0.0532040 -0.0640970 -0.1859340 0.1803870
1.3897030 0.0018240 0.3962200 -0.1129400 -0.1398750 -0.3293680 1.1704710
0.7031630 -0.0015830 0.3915750 -0.1429220 -0.1795270 -0.5446980 -1.0091870
0.3441230 -0.0010010 0.1730820 -0.0096270 -0.0499880 1.1603920 -1.2804130
0.1413750 -0.0000600 0.0188130 0.3540680 0.5710180 0.5310260 2.2836230
0.0607910 -0.0000160 -0.0002960 0.5482170 0.5224460 -0.9673130 -1.1335330
Ti P
0.0258310 1.0000000
Ti P
4.8241000 1.0000000
Ti P
1.2211000 1.0000000
Ti P
0.0109800 1.0000000
Ti D
199.9720000 0.0003870 -0.0003950 -0.0006270 -0.0007040
59.1869000 0.0033620 -0.0034330 -0.0054590 -0.0070290
22.6013000 0.0161370 -0.0165460 -0.0266700 -0.0306810
9.5739100 0.0519050 -0.0538430 -0.0882250 -0.1179840
4.3177100 0.1286240 -0.1356220 -0.2246980 -0.2736880
2.0237300 0.2291190 -0.2281990 -0.3285440 -0.3822080
0.9471690 0.3019170 -0.2563190 -0.1158350 0.5416700
0.4338770 0.3096490 -0.0539210 0.6164880 0.7650710
0.1921260 0.2346190 0.3874070 0.4178460 -1.2834360
0.0814040 0.1048760 0.4995520 -0.6084680 0.2757400
Ti D
0.0322330 1.0000000
Ti D
2.7829000 1.0000000
Ti D
1.3657000 1.0000000
Ti D
0.0127600 1.0000000
Ti F
3.7192000 1.0000000
Ti F
1.4838000 1.0000000
Ti F
0.5920000 1.0000000
Ti F
0.1796000 1.0000000
Ti F
0.0544900 1.0000000
Ti G
3.2099000 1.0000000
Ti G
1.2652000 1.0000000
Ti G
0.3947000 1.0000000
Ti G
0.1231300 1.0000000
Ti H
2.7676000 1.0000000
Ti H
0.8524000 1.0000000
Ti H
0.2625300 1.0000000
end
basis "V_aug-cc-pwCVQZ-DK" SPHERICAL
V S
10251780.0000000 0.0000510 -0.0000280 0.0000060 -0.0000010 -0.0000030 -0.0000040 -0.0000050
1534920.0000000 0.0001450 -0.0000800 0.0000170 -0.0000040 -0.0000080 -0.0000120 -0.0000140
349300.9000000 0.0003880 -0.0002150 0.0000450 -0.0000110 -0.0000200 -0.0000320 -0.0000370
98942.0500000 0.0009590 -0.0005330 0.0001130 -0.0000260 -0.0000510 -0.0000810 -0.0000890
32281.3600000 0.0023460 -0.0013050 0.0002760 -0.0000640 -0.0001220 -0.0001910 -0.0002320
11655.2700000 0.0057780 -0.0032250 0.0006850 -0.0001590 -0.0003180 -0.0005020 -0.0005200
4546.5480000 0.0144180 -0.0080890 0.0017220 -0.0004010 -0.0007480 -0.0011630 -0.0015180
1886.1850000 0.0354410 -0.0201520 0.0043460 -0.0010120 -0.0020610 -0.0032710 -0.0031210
822.9417000 0.0817150 -0.0475820 0.0104260 -0.0024260 -0.0044150 -0.0068350 -0.0096880
374.3439000 0.1649650 -0.1015860 0.0232820 -0.0054310 -0.0113810 -0.0181850 -0.0155290
176.3069000 0.2641750 -0.1814790 0.0445480 -0.0103840 -0.0180080 -0.0276530 -0.0457170
85.4066100 0.2776330 -0.2418400 0.0681470 -0.0159960 -0.0363880 -0.0593360 -0.0354600
41.9043500 0.1460600 -0.1546910 0.0477830 -0.0111760 -0.0109160 -0.0139910 -0.0871400
19.1552500 0.0683250 0.1906220 -0.0909640 0.0214850 0.0158660 0.0177810 0.1876050
9.5716170 0.1153650 0.5397270 -0.3509110 0.0878790 0.2385610 0.4239440 0.2022650
4.7800860 0.0802700 0.3667050 -0.3582080 0.0922920 0.0861270 0.1443250 0.8408220
2.1618600 0.0102060 0.0489360 0.2523820 -0.0762840 0.0045110 -0.2717610 -2.5807070
1.0427110 -0.0003070 -0.0037570 0.6881350 -0.2409190 -1.0936470 -2.1448410 1.1903460
0.4802820 0.0000610 -0.0000410 0.3404340 -0.2425420 0.4530570 2.9061280 1.4732050
0.1176380 -0.0000200 -0.0002620 0.0167320 0.3201900 1.9309090 -0.7881850 -4.5441610
0.0561740 0.0000370 0.0002880 -0.0049670 0.5991660 -1.2327630 -1.4659060 5.9967610
V S
0.0256610 1.0000000
V S
4.4632000 1.0000000
V S
1.3107000 1.0000000
V S
0.0117200 1.0000000
V P
28563.3200000 0.0000430 -0.0000150 0.0000040 0.0000040 0.0000090 -0.0000110
6757.1910000 0.0001780 -0.0000610 0.0000150 0.0000180 0.0000360 -0.0000500
2194.6520000 0.0007810 -0.0002670 0.0000650 0.0000810 0.0001680 -0.0001900
840.5257000 0.0030620 -0.0010490 0.0002520 0.0003180 0.0006150 -0.0008750
357.6666000 0.0107680 -0.0037070 0.0008980 0.0011240 0.0023560 -0.0026070
163.7534000 0.0327920 -0.0114380 0.0027560 0.0034680 0.0066770 -0.0096130
79.1446600 0.0850360 -0.0303200 0.0073760 0.0092140 0.0194410 -0.0209460
39.8385800 0.1785820 -0.0658710 0.0159330 0.0200460 0.0380200 -0.0570950
20.5853600 0.2887830 -0.1106360 0.0271950 0.0338840 0.0743940 -0.0712500
10.8430700 0.3282520 -0.1337960 0.0325940 0.0412880 0.0746660 -0.1585200
5.7779690 0.2104570 -0.0504700 0.0118210 0.0147000 0.0596980 -0.0187930
3.0431700 0.0551900 0.1841380 -0.0558370 -0.0662180 -0.2028460 0.2409470
1.5702390 0.0018830 0.3986760 -0.1156350 -0.1436870 -0.3467910 1.1423850
0.7949750 -0.0016270 0.3877830 -0.1386370 -0.1780180 -0.4971730 -1.1366200
0.3889800 -0.0010070 0.1710070 0.0022130 -0.0335830 1.1593020 -1.0774880
0.1573350 -0.0000620 0.0185650 0.3520420 0.5764400 0.4791120 2.1602070
0.0665830 -0.0000130 -0.0005590 0.5411560 0.5110710 -0.9455920 -1.1313370
V P
0.0278440 1.0000000
V P
5.6501000 1.0000000
V P
1.4350000 1.0000000
V P
0.0117200 1.0000000
V D
244.3470000 0.0003510 -0.0003720 -0.0005750 -0.0007310
72.2926000 0.0030850 -0.0032770 -0.0050770 -0.0070950
27.6493000 0.0152580 -0.0162790 -0.0255170 -0.0331860
11.7778000 0.0502450 -0.0543160 -0.0868340 -0.1269420
5.3373100 0.1265230 -0.1399110 -0.2285650 -0.3250860
2.5176000 0.2292800 -0.2390000 -0.3376560 -0.3625000
1.1888100 0.3034060 -0.2538070 -0.0917660 0.6689130
0.5499670 0.3088670 -0.0303220 0.6199220 0.6037430
0.2457380 0.2310890 0.3839470 0.3937470 -1.2164810
0.1045040 0.1037090 0.4879820 -0.6029800 0.2817010
V D
0.0411450 1.0000000
V D
3.4437000 1.0000000
V D
1.7638000 1.0000000
V D
0.0162000 1.0000000
V F
4.6999000 1.0000000
V F
1.9221000 1.0000000
V F
0.7861000 1.0000000
V F
0.2516000 1.0000000
V F
0.0805300 1.0000000
V G
3.9718000 1.0000000
V G
1.6355000 1.0000000
V G
0.5564000 1.0000000
V G
0.1892900 1.0000000
V H
3.6433000 1.0000000
V H
1.2875000 1.0000000
V H
0.4549900 1.0000000
end
basis "Cr_aug-cc-pwCVQZ-DK" SPHERICAL
Cr S
11016640.0000000 0.0000540 -0.0000300 0.0000060 -0.0000010 -0.0000030 -0.0000050 -0.0000050
1649423.0000000 0.0001540 -0.0000860 0.0000180 -0.0000040 -0.0000080 -0.0000130 -0.0000150
375358.9000000 0.0004120 -0.0002280 0.0000490 -0.0000110 -0.0000220 -0.0000350 -0.0000420
106323.6000000 0.0010120 -0.0005620 0.0001210 -0.0000280 -0.0000550 -0.0000870 -0.0000990
34689.7600000 0.0024600 -0.0013670 0.0002940 -0.0000670 -0.0001310 -0.0002080 -0.0002590
12524.8300000 0.0060080 -0.0033520 0.0007250 -0.0001660 -0.0003380 -0.0005320 -0.0005660
4885.7520000 0.0148700 -0.0083390 0.0018090 -0.0004120 -0.0007860 -0.0012540 -0.0016830
2026.9180000 0.0363090 -0.0206480 0.0045400 -0.0010390 -0.0021660 -0.0033990 -0.0033080
884.3645000 0.0833080 -0.0485430 0.0108370 -0.0024630 -0.0045870 -0.0073610 -0.0107390
402.3170000 0.1673620 -0.1032880 0.0241590 -0.0055480 -0.0119040 -0.0186100 -0.0160340
189.5271000 0.2661030 -0.1836520 0.0459620 -0.0104380 -0.0184920 -0.0301280 -0.0511580
91.8609500 0.2761380 -0.2426780 0.0698970 -0.0162390 -0.0378720 -0.0587280 -0.0331430
45.1247600 0.1429680 -0.1497000 0.0466910 -0.0103850 -0.0093630 -0.0190270 -0.1014980
20.6251200 0.0695690 0.2061910 -0.0999290 0.0224250 0.0177020 0.0388480 0.2332710
10.3197300 0.1153580 0.5462950 -0.3685700 0.0924750 0.2547990 0.4187920 0.2014630
5.1577230 0.0760500 0.3519330 -0.3424530 0.0833650 0.0707240 0.1853590 0.8803140
2.3126280 0.0089700 0.0434510 0.2985130 -0.0821470 -0.0257070 -0.5215690 -3.1030870
1.1030790 -0.0002630 -0.0034870 0.6976530 -0.2590250 -1.1363580 -1.8075870 2.3290390
0.4980420 0.0000710 0.0000520 0.2956920 -0.2041760 0.6281400 2.8725050 0.4451650
0.1182470 -0.0000110 -0.0001960 0.0095900 0.3777770 1.8833370 -1.3448820 -3.8882070
0.0573560 0.0000400 0.0002860 -0.0010750 0.5588970 -1.3929490 -0.7200920 5.5615460
Cr S
0.0257600 1.0000000
Cr S
4.7991000 1.0000000
Cr S
1.4287000 1.0000000
Cr S
0.0115700 1.0000000
Cr P
31539.8900000 0.0000460 -0.0000160 0.0000040 0.0000050 0.0000100 -0.0000130
7460.2340000 0.0001840 -0.0000640 0.0000150 0.0000190 0.0000390 -0.0000540
2422.6220000 0.0007930 -0.0002750 0.0000650 0.0000830 0.0001790 -0.0002070
927.7547000 0.0030740 -0.0010700 0.0002520 0.0003250 0.0006500 -0.0009320
394.8041000 0.0107650 -0.0037650 0.0008930 0.0011440 0.0024720 -0.0027990
180.8027000 0.0327480 -0.0116070 0.0027370 0.0035350 0.0070230 -0.0101970
87.4239300 0.0849950 -0.0308030 0.0073310 0.0093750 0.0204050 -0.0225810
44.0342700 0.1788510 -0.0671020 0.0158860 0.0205310 0.0402100 -0.0608530
22.7770400 0.2896740 -0.1130240 0.0271800 0.0346480 0.0784580 -0.0779640
12.0154700 0.3283500 -0.1359580 0.0324270 0.0423890 0.0794720 -0.1676820
6.4117510 0.2090050 -0.0478150 0.0108710 0.0133730 0.0588510 -0.0107790
3.3811360 0.0543940 0.1907310 -0.0565060 -0.0684010 -0.2240270 0.3109570
1.7470540 0.0020050 0.4011900 -0.1144660 -0.1487620 -0.3702630 1.0976240
0.8850040 -0.0014380 0.3827710 -0.1329640 -0.1732490 -0.4376700 -1.2795560
0.4330280 -0.0009110 0.1674310 0.0047140 -0.0207630 1.1645370 -0.8569200
0.1739620 -0.0000520 0.0180400 0.3440550 0.5782720 0.4154860 2.0411650
0.0728230 -0.0000120 -0.0006540 0.5412790 0.5031920 -0.9143280 -1.1202710
Cr P
0.0299520 1.0000000
Cr P
6.4552000 1.0000000
Cr P
1.6531000 1.0000000
Cr P
0.0123200 1.0000000
Cr D
281.3120000 0.0003470 -0.0003940 -0.0005630 0.0007970
83.1885000 0.0030700 -0.0034940 -0.0050080 0.0076390
31.8396000 0.0153950 -0.0175900 -0.0254920 0.0369700
13.6026000 0.0513190 -0.0596210 -0.0881820 0.1424390
6.1829800 0.1296680 -0.1545140 -0.2353990 0.3758710
2.9227000 0.2347810 -0.2603230 -0.3396410 0.3231850
1.3821600 0.3080430 -0.2500610 -0.0376150 -0.8334330
0.6394600 0.3080560 0.0227810 0.6602460 -0.3730540
0.2848980 0.2239250 0.4192340 0.2965440 1.2135530
0.1200450 0.0946790 0.4520610 -0.6557610 -0.4829450
Cr D
0.0462290 1.0000000
Cr D
4.0848000 1.0000000
Cr D
2.1405000 1.0000000
Cr D
0.0178000 1.0000000
Cr F
5.6633000 1.0000000
Cr F
2.3365000 1.0000000
Cr F
0.9639000 1.0000000
Cr F
0.3142000 1.0000000
Cr F
0.1024200 1.0000000
Cr G
4.6690000 1.0000000
Cr G
1.9538000 1.0000000
Cr G
0.6848000 1.0000000
Cr G
0.2400200 1.0000000
Cr H
4.4133000 1.0000000
Cr H
1.6472000 1.0000000
Cr H
0.6147900 1.0000000
end
basis "Mn_aug-cc-pwCVQZ-DK" SPHERICAL
Mn S
12210500.0000000 0.0000580 -0.0000280 0.0000070 -0.0000020 -0.0000030 -0.0000050 -0.0000060
1828157.0000000 0.0001650 -0.0000790 0.0000190 -0.0000040 -0.0000090 -0.0000140 -0.0000160
416030.3000000 0.0004380 -0.0002090 0.0000510 -0.0000110 -0.0000230 -0.0000370 -0.0000440
117843.6000000 0.0010700 -0.0005120 0.0001250 -0.0000280 -0.0000570 -0.0000910 -0.0001040
38448.1400000 0.0025760 -0.0012360 0.0003020 -0.0000670 -0.0001340 -0.0002130 -0.0002660
13881.7100000 0.0062270 -0.0030000 0.0007350 -0.0001640 -0.0003410 -0.0005440 -0.0005870
5415.0020000 0.0152550 -0.0073920 0.0018160 -0.0004050 -0.0007900 -0.0012540 -0.0016770
2246.4600000 0.0369930 -0.0181990 0.0045200 -0.0010090 -0.0021450 -0.0034240 -0.0034070
980.1463000 0.0847020 -0.0427750 0.0107630 -0.0023990 -0.0045600 -0.0072400 -0.0105060
445.8952000 0.1707500 -0.0916740 0.0239650 -0.0053570 -0.0117340 -0.0187740 -0.0167510
210.0558000 0.2743970 -0.1657000 0.0458380 -0.0102290 -0.0185180 -0.0294560 -0.0495550
101.8046000 0.2920430 -0.2259060 0.0701710 -0.0157930 -0.0375870 -0.0606780 -0.0381420
50.0112600 0.1562220 -0.1460020 0.0489920 -0.0109470 -0.0109190 -0.0172460 -0.0951520
22.9393900 0.0570620 0.2013410 -0.0969430 0.0218960 0.0172930 0.0278370 0.2112910
11.5226400 0.0808350 0.5511090 -0.3667830 0.0881540 0.2491810 0.4339450 0.2315620
5.7763380 0.0554240 0.3649400 -0.3506890 0.0858360 0.0803670 0.1645920 0.8752810
2.6259590 0.0066290 0.0468620 0.2826890 -0.0805790 -0.0187700 -0.4097160 -2.9729550
1.2603220 -0.0002790 -0.0049100 0.6877440 -0.2334220 -1.0968980 -1.9645600 1.9405330
0.5771300 -0.0000720 -0.0008110 0.3208270 -0.2180350 0.5280050 2.8395490 0.8065440
0.1365820 -0.0000030 -0.0002310 0.0142970 0.3213000 1.8057720 -0.9662380 -3.8652740
0.0635350 0.0000180 0.0002610 -0.0039610 0.5871860 -1.1683710 -1.1393420 5.3654950
Mn S
0.0285210 1.0000000
Mn S
5.3389000 1.0000000
Mn S
1.6013000 1.0000000
Mn S
0.0128000 1.0000000
Mn P
35005.1200000 0.0000480 -0.0000170 -0.0000040 0.0000050 0.0000110 -0.0000150
8279.4620000 0.0001870 -0.0000650 -0.0000150 0.0000200 0.0000420 -0.0000600
2688.4650000 0.0007950 -0.0002760 -0.0000640 0.0000870 0.0001890 -0.0002330
1029.4900000 0.0030450 -0.0010630 -0.0002440 0.0003310 0.0006700 -0.0009920
438.0708000 0.0106220 -0.0037280 -0.0008620 0.0011680 0.0025720 -0.0031070
200.6153000 0.0323120 -0.0114960 -0.0026400 0.0035830 0.0072120 -0.0108160
97.0076900 0.0841060 -0.0306030 -0.0071040 0.0096140 0.0213320 -0.0253500
48.8705200 0.1778670 -0.0670670 -0.0154490 0.0209630 0.0415820 -0.0647510
25.2928100 0.2896740 -0.1137030 -0.0266700 0.0360950 0.0832960 -0.0906570
13.3538200 0.3295160 -0.1370730 -0.0317120 0.0432600 0.0812140 -0.1700890
7.1317860 0.2101060 -0.0467790 -0.0106380 0.0145930 0.0663900 -0.0386240
3.7643650 0.0543090 0.1938100 0.0556750 -0.0739170 -0.2544520 0.4446210
1.9462650 0.0009210 0.4032800 0.1103720 -0.1508130 -0.3788380 1.0592000
0.9854550 -0.0025450 0.3802000 0.1279880 -0.1784340 -0.3911210 -1.5463780
0.4818650 -0.0013860 0.1659910 -0.0059250 0.0078630 1.1724280 -0.4568530
0.18822219 -0.0001010 0.0176060 -0.3403060 0.5895700 0.3433290 1.7988000
0.07753957 -0.0000060 -0.0009790 -0.5399780 0.4812390 -0.8913400 -1.0962300
Mn P
0.03154945 1.0000000
Mn P
7.3423000 1.0000000
Mn P
1.9340000 1.0000000
Mn P
0.0128400 1.0000000
Mn D
313.1090000 0.0003590 -0.0003660 -0.0005780 -0.0007350
92.5276000 0.0031830 -0.0032550 -0.0051700 -0.0066420
35.4191000 0.0160470 -0.0164410 -0.0263440 -0.0338840
15.1577000 0.0537480 -0.0558650 -0.0919750 -0.1226080
6.9096400 0.1349810 -0.1438070 -0.2428130 -0.3500800
3.2725600 0.2407980 -0.2453650 -0.3418720 -0.3191570
1.5493600 0.3099540 -0.2370140 -0.0269540 0.7228530
0.7170940 0.3033480 0.0168210 0.6038520 0.4559420
0.3193100 0.2162990 0.3826800 0.3360190 -1.0589930
0.1341570 0.0917180 0.4703680 -0.5511860 0.1545530
Mn D
0.0514000 1.0000000
Mn D
4.6851000 1.0000000
Mn D
2.4217000 1.0000000
Mn D
0.0196900 1.0000000
Mn F
6.6540000 1.0000000
Mn F
2.7676000 1.0000000
Mn F
1.1511000 1.0000000
Mn F
0.3812000 1.0000000
Mn F
0.1262400 1.0000000
Mn G
5.4683000 1.0000000
Mn G
2.3327000 1.0000000
Mn G
0.8520000 1.0000000
Mn G
0.3111900 1.0000000
Mn H
5.1185000 1.0000000
Mn H
1.9660000 1.0000000
Mn H
0.7551300 1.0000000
end
basis "Fe_aug-cc-pwCVQZ-DK" SPHERICAL
Fe S
0.1327714E+08 0.0000600 -0.0000310 0.0000070 -0.0000020 -0.0000030 -0.0000050 -0.0000060
1987888.0000000 0.0001700 -0.0000880 0.0000210 -0.0000040 -0.0000090 -0.0000150 -0.0000170
452387.1000000 0.0004500 -0.0002320 0.0000540 -0.0000120 -0.0000240 -0.0000390 -0.0000450
128143.7000000 0.0010930 -0.0005650 0.0001320 -0.0000290 -0.0000590 -0.0000960 -0.0001070
41809.1700000 0.0026130 -0.0013530 0.0003160 -0.0000690 -0.0001370 -0.0002240 -0.0002720
15095.3300000 0.0062600 -0.0032560 0.0007640 -0.0001670 -0.0003440 -0.0005620 -0.0005940
5888.4380000 0.0151950 -0.0079480 0.0018690 -0.0004080 -0.0007940 -0.0013010 -0.0016900
2442.8760000 0.0365770 -0.0194130 0.0046210 -0.0010090 -0.0021300 -0.0034750 -0.0033830
1065.8570000 0.0833750 -0.0453820 0.0109610 -0.0023900 -0.0045440 -0.0074620 -0.0105020
484.9096000 0.1676340 -0.0967990 0.0243640 -0.0053290 -0.0115700 -0.0188700 -0.0164400
228.4585000 0.2688600 -0.1739720 0.0465960 -0.0101780 -0.0184810 -0.0305680 -0.0496220
110.7453000 0.2852350 -0.2350940 0.0713740 -0.0157200 -0.0369330 -0.0602890 -0.0365410
54.4311600 0.1525320 -0.1511880 0.0498900 -0.0109200 -0.0115290 -0.0205920 -0.0969090
25.0109600 0.0633810 0.2012780 -0.0995880 0.0220630 0.0192290 0.0357860 0.2140750
12.5926200 0.0967240 0.5494000 -0.3739230 0.0880750 0.2443040 0.4216870 0.2010450
6.3232020 0.0654700 0.3609330 -0.3489040 0.0836500 0.0827020 0.2092330 0.9699410
2.8833840 0.0079630 0.0465600 0.2920800 -0.0817500 -0.0399450 -0.4975030 -3.1426280
1.3828680 -0.0002530 -0.0040160 0.6871120 -0.2293920 -1.0397040 -1.8683190 2.1267050
0.6322010 -0.0000320 -0.0004730 0.3152790 -0.2098240 0.4953030 2.7545840 0.6989570
0.1492380 -0.0000070 -0.0002090 0.0138550 0.3095030 1.6957440 -0.8331090 -3.7298890
0.0684940 0.0000190 0.0002150 -0.0034390 0.5849850 -0.9636980 -1.2311520 5.1457330
Fe S
0.0303810 1.0000000
Fe S
5.7900000 1.0000000
Fe S
1.7335000 1.0000000
Fe S
0.0134800 1.0000000
Fe P
38282.0500000 0.0000510 -0.0000180 0.0000040 0.0000060 0.0000130 -0.0000160
9061.5560000 0.0001930 -0.0000680 0.0000150 0.0000230 0.0000460 -0.0000650
2944.4500000 0.0008070 -0.0002850 0.0000620 0.0000960 0.0002060 -0.0002560
1128.1580000 0.0030540 -0.0010820 0.0002350 0.0003580 0.0007160 -0.0010400
480.3380000 0.0105910 -0.0037730 0.0008270 0.0012700 0.0027590 -0.0033700
220.1368000 0.0321420 -0.0116110 0.0025220 0.0038420 0.0076430 -0.0112410
106.5482000 0.0836490 -0.0309030 0.0067960 0.0104410 0.0228730 -0.0275820
53.7426200 0.1771500 -0.0678610 0.0147820 0.0224790 0.0440810 -0.0670210
27.8631800 0.2890860 -0.1153490 0.0256530 0.0395990 0.0899840 -0.1006940
14.7438200 0.3291570 -0.1389140 0.0303130 0.0459830 0.0853400 -0.1703110
7.8933510 0.2104230 -0.0466250 0.0102010 0.0175790 0.0772780 -0.0783230
4.1794970 0.0551740 0.1946700 -0.0531930 -0.0850280 -0.2972450 0.6077450
2.1656690 0.0015110 0.4040100 -0.1036780 -0.1609090 -0.4067180 0.9645760
1.0972400 -0.0021830 0.3786780 -0.1209980 -0.1945280 -0.3121550 -1.7927730
0.5360850 -0.0012180 0.1665960 0.0031080 0.0582050 1.2052550 -0.0262890
0.2024530 -0.0000850 0.0175340 0.3283150 0.6259810 0.1894990 1.5460990
0.0816950 -0.0000020 -0.0013550 0.5422430 0.4271460 -0.8424540 -1.0949690
Fe P
0.0326140 1.0000000
Fe P
8.3687000 1.0000000
Fe P
2.2601000 1.0000000
Fe P
0.0130200 1.0000000
Fe D
350.9950000 0.0003590 -0.0003950 -0.0005700 -0.0008190
103.6670000 0.0031850 -0.0035300 -0.0051170 -0.0070130
39.7043000 0.0161760 -0.0179410 -0.0262340 -0.0378470
17.0310000 0.0545530 -0.0614610 -0.0920690 -0.1314140
7.7890200 0.1367300 -0.1583160 -0.2464400 -0.4094000
3.6995500 0.2420240 -0.2693400 -0.3502150 -0.2893670
1.7553200 0.3084870 -0.2412260 0.0307360 0.9175770
0.8128450 0.3004030 0.0585700 0.6477360 0.2020840
0.3614410 0.2164630 0.4116150 0.2400240 -1.0761670
0.1513460 0.0943300 0.4361600 -0.6048030 0.4017690
Fe D
0.0575130 1.0000000
Fe D
5.4967000 1.0000000
Fe D
2.8925000 1.0000000
Fe D
0.0218600 1.0000000
Fe F
7.7828000 1.0000000
Fe F
3.2584000 1.0000000
Fe F
1.3641000 1.0000000
Fe F
0.4564000 1.0000000
Fe F
0.1527000 1.0000000
Fe G
6.3816000 1.0000000
Fe G
2.7717000 1.0000000
Fe G
1.0505000 1.0000000
Fe G
0.3981500 1.0000000
Fe H
5.8964000 1.0000000
Fe H
2.3448000 1.0000000
Fe H
0.9324500 1.0000000
end
basis "Co_aug-cc-pwCVQZ-DK" SPHERICAL
Co S
0.1437022E+08 0.0000630 -0.0000330 0.0000080 -0.0000020 -0.0000030 -0.0000060 -0.0000060
2151540.0000000 0.0001780 -0.0000940 0.0000220 -0.0000050 -0.0000090 -0.0000160 -0.0000180
489625.7000000 0.0004680 -0.0002460 0.0000570 -0.0000120 -0.0000240 -0.0000420 -0.0000470
138690.3000000 0.0011300 -0.0005960 0.0001390 -0.0000300 -0.0000590 -0.0001020 -0.0001110
45249.8900000 0.0026830 -0.0014180 0.0003300 -0.0000700 -0.0001380 -0.0002390 -0.0002800
16337.6200000 0.0063740 -0.0033820 0.0007910 -0.0001690 -0.0003430 -0.0005910 -0.0006050
6373.0730000 0.0153380 -0.0081850 0.0019200 -0.0004100 -0.0007880 -0.0013670 -0.0017140
2643.9580000 0.0366560 -0.0198490 0.0047140 -0.0010070 -0.0020850 -0.0035830 -0.0033760
1153.6140000 0.0831830 -0.0461910 0.0111330 -0.0023760 -0.0044670 -0.0077820 -0.0105710
524.8606000 0.1668550 -0.0982720 0.0246990 -0.0052860 -0.0112370 -0.0192710 -0.0161940
247.3069000 0.2672920 -0.1763040 0.0472060 -0.0100900 -0.0181850 -0.0320140 -0.0500370
119.9063000 0.2833740 -0.2377920 0.0722950 -0.0155790 -0.0356690 -0.0609120 -0.0349470
58.9642900 0.1517480 -0.1523860 0.0503830 -0.0107950 -0.0119320 -0.0236150 -0.0993410
27.1361600 0.0652490 0.2036220 -0.1023930 0.0222270 0.0212370 0.0437420 0.2194560
13.6891200 0.1004050 0.5501680 -0.3802180 0.0876570 0.2348300 0.4195750 0.1784260
6.8827710 0.0672310 0.3578070 -0.3454400 0.0809210 0.0848480 0.2454930 1.0401950
3.1446470 0.0081260 0.0457660 0.3024920 -0.0827610 -0.0615640 -0.5913480 -3.3014820
1.5062660 -0.0002610 -0.0038900 0.6860590 -0.2246610 -0.9633490 -1.7723080 2.3454950
0.6872680 -0.0000390 -0.0004840 0.3089540 -0.2015800 0.4435460 2.6790200 0.5436570
0.1609720 -0.0000080 -0.0002010 0.0132060 0.3017660 1.5994950 -0.7274990 -3.5761260
0.0730170 0.0000140 0.0001790 -0.0031170 0.5810930 -0.7695260 -1.2747080 4.9421090
Co S
0.0320710 1.0000000
Co S
6.2451000 1.0000000
Co S
1.7752000 1.0000000
Co S
0.0140900 1.0000000
Co P
41961.4000000 0.0000530 -0.0000190 0.0000040 0.0000070 0.0000140 0.0000180
9928.3060000 0.0001980 -0.0000710 0.0000160 0.0000250 0.0000490 0.0000680
3224.9710000 0.0008160 -0.0002910 0.0000640 0.0001030 0.0002170 0.0002720
1235.2930000 0.0030540 -0.0010940 0.0002400 0.0003800 0.0007530 0.0010650
525.8469000 0.0105440 -0.0037960 0.0008410 0.0013410 0.0028520 0.0035430
240.9762000 0.0319630 -0.0116670 0.0025640 0.0040530 0.0080000 0.0114310
116.6418000 0.0832750 -0.0310950 0.0069140 0.0110330 0.0236410 0.0291160
58.8483400 0.1768010 -0.0684730 0.0150970 0.0238220 0.0464590 0.0681050
30.5291000 0.2892520 -0.1168130 0.0262560 0.0421320 0.0930840 0.1082440
16.1694300 0.3294090 -0.1403400 0.0310480 0.0489260 0.0921130 0.1709700
8.6642360 0.2103030 -0.0455310 0.0100640 0.0182370 0.0774220 0.1038320
4.5919430 0.0551480 0.1979890 -0.0546020 -0.0927790 -0.3214270 -0.7477390
2.3810480 0.0015780 0.4052460 -0.1063460 -0.1742910 -0.4386490 -0.8092780
1.2062460 -0.0021450 0.3766180 -0.1210550 -0.1949580 -0.2191060 1.8373640
0.5888220 -0.0011880 0.1642500 0.0063130 0.0866440 1.1794450 -0.1406610
0.2248930 -0.0000800 0.0173260 0.3283220 0.6196070 0.1324390 -1.4398920
0.0904480 -0.0000030 -0.0011590 0.5404380 0.4155170 -0.8109210 1.0498300
Co P
0.0358200 1.0000000
Co P
9.4150000 1.0000000
Co P
2.5758000 1.0000000
Co P
0.0141900 1.0000000
Co D
371.5660000 0.0003980 -0.0004600 -0.0006110 -0.0009190
110.1150000 0.0034810 -0.0040610 -0.0054160 -0.0075970
42.4255000 0.0173620 -0.0202580 -0.0272350 -0.0410110
18.3369000 0.0576820 -0.0685820 -0.0942080 -0.1379990
8.4573000 0.1418110 -0.1734630 -0.2495960 -0.4392740
4.0417900 0.2456560 -0.2858720 -0.3440740 -0.2345360
1.9260300 0.3075020 -0.2288420 0.0830320 0.9736790
0.8942810 0.2955950 0.1000240 0.6510980 0.0750400
0.3979880 0.2121670 0.4213280 0.1778030 -1.0306680
0.1665000 0.0928960 0.4054680 -0.6155820 0.4434900
Co D
0.0630250 1.0000000
Co D
6.2748000 1.0000000
Co D
3.3097000 1.0000000
Co D
0.0238600 1.0000000
Co F
8.9724000 1.0000000
Co F
3.7773000 1.0000000
Co F
1.5902000 1.0000000
Co F
0.5363000 1.0000000
Co F
0.1808700 1.0000000
Co G
7.3377000 1.0000000
Co G
3.2254000 1.0000000
Co G
1.2510000 1.0000000
Co G
0.4852100 1.0000000
Co H
6.7172000 1.0000000
Co H
2.7485000 1.0000000
Co H
1.1246100 1.0000000
end
basis "Ni_aug-cc-pwCVQZ-DK" SPHERICAL
Ni S
15503020.0000000 0.0000680 -0.0000310 0.0000080 -0.0000020 -0.0000040 -0.0000060 -0.0000070
2321071.0000000 0.0001920 -0.0000870 0.0000230 -0.0000050 -0.0000100 -0.0000170 -0.0000190
528180.2000000 0.0005030 -0.0002280 0.0000600 -0.0000130 -0.0000260 -0.0000450 -0.0000500
149604.0000000 0.0012080 -0.0005490 0.0001450 -0.0000310 -0.0000630 -0.0001080 -0.0001170
48809.0700000 0.0028490 -0.0012970 0.0003430 -0.0000730 -0.0001460 -0.0002530 -0.0002940
17622.3900000 0.0067150 -0.0030720 0.0008140 -0.0001730 -0.0003590 -0.0006140 -0.0006290
6874.2010000 0.0160260 -0.0073790 0.0019600 -0.0004150 -0.0008240 -0.0014330 -0.0017690
2851.8570000 0.0380450 -0.0178050 0.0047790 -0.0010130 -0.0021470 -0.0036470 -0.0034530
1244.3340000 0.0860160 -0.0413840 0.0112410 -0.0023810 -0.0046300 -0.0081260 -0.0108110
566.1547000 0.1724730 -0.0884770 0.0248800 -0.0052860 -0.0114660 -0.0193360 -0.0163970
266.7873000 0.2771470 -0.1605330 0.0475220 -0.0100820 -0.0188850 -0.0337780 -0.0511320
129.3752000 0.2968780 -0.2211450 0.0727080 -0.0155550 -0.0360910 -0.0597330 -0.0347730
63.6516100 0.1607220 -0.1429300 0.0504870 -0.0107280 -0.0131930 -0.0291950 -0.1020090
29.3330200 0.0532090 0.2105090 -0.1049100 0.0225870 0.0249350 0.0576720 0.2248130
14.8221200 0.0670780 0.5571780 -0.3841580 0.0878230 0.2351510 0.3962980 0.1666290
7.4605130 0.0451040 0.3587470 -0.3405100 0.0787500 0.0995590 0.3262820 1.1504080
3.4135760 0.0051630 0.0448050 0.3128690 -0.0841310 -0.0991250 -0.7659990 -3.6677600
1.6328840 -0.0001680 -0.0047710 0.6787890 -0.2212350 -0.9520230 -1.5951110 2.9089060
0.7435790 -0.0000810 -0.0009710 0.3074190 -0.1943700 0.4790000 2.6051560 0.1233070
0.1725920 0.0000000 -0.0002250 0.0146650 0.2958150 1.4997280 -0.7647690 -3.2568870
0.0774200 0.0000000 0.0001450 -0.0039540 0.5768850 -0.6533590 -1.1749130 4.6303440
Ni S
0.0337010 1.0000000
Ni S
6.7511000 1.0000000
Ni S
1.8578000 1.0000000
Ni S
0.0146700 1.0000000
Ni P
45066.6200000 0.0000570 -0.0000200 0.0000040 0.0000090 0.0000150 0.0000210
10662.6400000 0.0002080 -0.0000740 0.0000150 0.0000310 0.0000540 0.0000770
3463.4310000 0.0008460 -0.0003020 0.0000620 0.0001290 0.0002330 0.0003040
1326.6240000 0.0031340 -0.0011260 0.0002270 0.0004670 0.0008060 0.0011710
564.7414000 0.0107650 -0.0038860 0.0007940 0.0016690 0.0030230 0.0039020
258.8288000 0.0325410 -0.0119180 0.0024100 0.0049420 0.0085050 0.0124890
125.3115000 0.0846200 -0.0317080 0.0065010 0.0137030 0.0249740 0.0320120
63.2423300 0.1792530 -0.0697490 0.0141420 0.0288820 0.0493100 0.0742030
32.8240600 0.2920770 -0.1185830 0.0246010 0.0525090 0.0977120 0.1186720
17.3969200 0.3290800 -0.1405920 0.0284870 0.0575250 0.0978230 0.1888440
9.3243940 0.2060500 -0.0391820 0.0079730 0.0233410 0.0747930 0.1042450
4.9388390 0.0521800 0.2070370 -0.0524750 -0.1314790 -0.3728930 -0.9857230
2.5620250 0.0007930 0.4068660 -0.0961500 -0.2125180 -0.4521070 -0.5224120
1.2992940 -0.0024970 0.3672130 -0.1098910 -0.2149510 -0.0831810 2.0084850
0.6346780 -0.0013400 0.1625320 0.0052770 0.2264290 1.1810810 -0.6516730
0.2325994 -0.0000960 0.0179490 0.3160560 0.6390330 -0.0996300 -1.0910670
0.0915230 0.0000050 -0.0016100 0.5414170 0.3129740 -0.7437020 1.0098080
Ni P
0.0355740 1.0000000
Ni P
10.4540000 1.0000000
Ni P
2.9156000 1.0000000
Ni P
0.0138300 1.0000000
Ni D
432.2741887 0.0003510 -0.0003600 0.0005070 -0.0007300
127.4570298 0.0031160 -0.0032190 0.0045770 -0.0062770
48.83096424 0.0160110 -0.0165480 0.0235490 -0.0340630
21.01674656 0.0546140 -0.0572710 0.0831870 -0.1184390
9.65710264 0.1364950 -0.1468730 0.2210890 -0.3663900
4.60305286 0.2389110 -0.2479010 0.3398130 -0.3205530
2.18924426 0.3000020 -0.2234890 0.0390780 0.6939770
1.01439313 0.2906960 0.0132390 -0.5221520 0.4623840
0.45035253 0.2209770 0.3104770 -0.3950570 -0.8214790
0.18765306 0.1203230 0.4522510 0.3656590 -0.1860170
Ni D
0.07047793 1.0000000
Ni D
6.8868000 1.0000000
Ni D
3.5696000 1.0000000
Ni D
0.0264700 1.0000000
Ni F
10.2360000 1.0000000
Ni F
4.3458000 1.0000000
Ni F
1.8450000 1.0000000
Ni F
0.6302000 1.0000000
Ni F
0.2152600 1.0000000
Ni G
8.4803000 1.0000000
Ni G
3.7875000 1.0000000
Ni G
1.5215000 1.0000000
Ni G
0.6112100 1.0000000
Ni H
7.5953000 1.0000000
Ni H
3.1948000 1.0000000
Ni H
1.3438200 1.0000000
end
basis "Cu_aug-cc-pwCVQZ-DK" SPHERICAL
Cu S
16665490.0000000 0.0000690 -0.0000390 0.0000090 -0.0000020 -0.0000030 -0.0000070 -0.0000070
2495213.0000000 0.0001920 -0.0001080 0.0000240 -0.0000050 -0.0000090 -0.0000190 -0.0000200
567850.7000000 0.0005020 -0.0002830 0.0000640 -0.0000130 -0.0000240 -0.0000490 -0.0000520
160853.1000000 0.0012000 -0.0006760 0.0001530 -0.0000310 -0.0000590 -0.0001170 -0.0001210
52481.8600000 0.0028120 -0.0015880 0.0003590 -0.0000730 -0.0001370 -0.0002720 -0.0003000
18948.8500000 0.0065760 -0.0037300 0.0008470 -0.0001730 -0.0003320 -0.0006580 -0.0006410
7391.6550000 0.0155630 -0.0088800 0.0020240 -0.0004130 -0.0007580 -0.0015150 -0.0017830
3066.5170000 0.0366600 -0.0212230 0.0049000 -0.0010020 -0.0019560 -0.0038590 -0.0034630
1337.9940000 0.0824010 -0.0488990 0.0114730 -0.0023440 -0.0042140 -0.0084690 -0.0107780
608.7830000 0.1643320 -0.1033220 0.0253410 -0.0051920 -0.0103720 -0.0203920 -0.0163220
286.8980000 0.2621450 -0.1841780 0.0483250 -0.0098910 -0.0171440 -0.0348960 -0.0508210
139.1530000 0.2764660 -0.2462790 0.0738920 -0.0152450 -0.0325260 -0.0634080 -0.0344510
68.4945500 0.1478900 -0.1557580 0.0509150 -0.0104490 -0.0120170 -0.0280780 -0.1011720
31.6010800 0.0715990 0.2083890 -0.1083140 0.0225660 0.0239630 0.0570580 0.2246670
15.9915800 0.1144220 0.5500740 -0.3914490 0.0864480 0.2119610 0.4302750 0.1699430
8.0565100 0.0747330 0.3499800 -0.3369910 0.0753310 0.0842800 0.2973020 1.1132610
3.6903290 0.0089010 0.0438090 0.3223440 -0.0842130 -0.0894720 -0.7723650 -3.5632140
1.7629020 -0.0003240 -0.0036690 0.6829570 -0.2151650 -0.8091960 -1.5798620 2.7675090
0.8012690 -0.0000580 -0.0005070 0.2970280 -0.1866230 0.3242170 2.5350850 0.2188800
0.1842430 -0.0000130 -0.0001860 0.0119740 0.2899280 1.4472890 -0.5516530 -3.2660310
0.0817930 0.0000070 0.0001150 -0.0026920 0.5722780 -0.4431320 -1.3122570 4.5609720
Cu S
0.0353030 1.0000000
Cu S
7.2310000 1.0000000
Cu S
1.9080000 1.0000000
Cu S
0.0152400 1.0000000
Cu P
48218.4100000 0.0000610 -0.0000220 0.0000040 0.0000090 0.0000170 0.0000210
11420.5500000 0.0002180 -0.0000790 0.0000150 0.0000300 0.0000580 0.0000800
3713.5690000 0.0008730 -0.0003170 0.0000620 0.0001240 0.0002460 0.0002990
1423.7620000 0.0031990 -0.0011670 0.0002260 0.0004430 0.0008420 0.0011990
606.6041000 0.0109150 -0.0040020 0.0007840 0.0015740 0.0031310 0.0037440
278.2564000 0.0328650 -0.0122280 0.0023700 0.0046340 0.0087870 0.0127080
134.8449000 0.0852580 -0.0324630 0.0063880 0.0128440 0.0257090 0.0303320
68.1225400 0.1802690 -0.0712940 0.0138590 0.0269700 0.0507520 0.0759830
35.4008800 0.2930290 -0.1210220 0.0241140 0.0491200 0.1002550 0.1085020
18.7902900 0.3282030 -0.1421450 0.0275710 0.0529930 0.1005250 0.2051540
10.0835600 0.2037720 -0.0363680 0.0070970 0.0206170 0.0733500 0.0570150
5.3461200 0.0514610 0.2125470 -0.0519240 -0.1226650 -0.3887260 -0.9117820
2.7752280 0.0013730 0.4098670 -0.0926040 -0.1911910 -0.4495470 -0.5409620
1.4075640 -0.0018930 0.3653240 -0.1055640 -0.2074430 -0.0766170 1.9497620
0.6872130 -0.0010340 0.1559160 0.0063780 0.1926460 1.1820700 -0.5880390
0.2473970 -0.0000600 0.0154970 0.3117760 0.6490010 -0.0996590 -1.1302240
0.0961870 0.0000000 -0.0015450 0.5407510 0.3287320 -0.7171210 1.0441460
Cu P
0.0369480 1.0000000
Cu P
11.9218000 1.0000000
Cu P
3.2325000 1.0000000
Cu P
0.0141900 1.0000000
Cu D
556.3170000 0.0002610 -0.0003240 0.0003890 -0.0006030
163.6920000 0.0023440 -0.0029180 0.0035340 -0.0050540
62.7973000 0.0124860 -0.0155940 0.0189360 -0.0293200
27.2478000 0.0442820 -0.0559610 0.0689280 -0.1016320
12.6298000 0.1159340 -0.1518160 0.1972720 -0.3526730
6.1034100 0.2174500 -0.2797870 0.3487360 -0.4213890
2.9654480 0.2914210 -0.2715330 0.0597030 0.7343300
1.4126530 0.2983570 0.0180900 -0.5596990 0.5564940
0.6498450 0.2379860 0.3562040 -0.3880260 -0.9765450
0.2837010 0.1332530 0.4201600 0.4383270 -0.0899130
Cu D
0.1133290 1.0000000
Cu D
8.4804000 1.0000000
Cu D
4.4553000 1.0000000
Cu D
0.0452700 1.0000000
Cu F
11.9463000 1.0000000
Cu F
5.0345000 1.0000000
Cu F
2.1217000 1.0000000
Cu F
0.7284000 1.0000000
Cu F
0.2500700 1.0000000
Cu G
9.5934000 1.0000000
Cu G
4.3083000 1.0000000
Cu G
1.7494000 1.0000000
Cu G
0.7103500 1.0000000
Cu H
8.5704000 1.0000000
Cu H
3.7293000 1.0000000
Cu H
1.6227600 1.0000000
end
basis "Zn_aug-cc-pwCVQZ-DK" SPHERICAL
Zn S
0.1785293E+08 0.0000790 -0.0000250 0.0000090 -0.0000020 -0.0000050 0.0000070 -0.0000100
2673038.0000000 0.0002200 -0.0000690 0.0000260 -0.0000050 -0.0000150 0.0000210 -0.0000280
608324.4000000 0.0005730 -0.0001810 0.0000690 -0.0000140 -0.0000390 0.0000540 -0.0000730
172317.6000000 0.0013640 -0.0004320 0.0001640 -0.0000330 -0.0000930 0.0001270 -0.0001710
56222.6900000 0.0031790 -0.0010080 0.0003820 -0.0000770 -0.0002130 0.0002990 -0.0004140
20299.8500000 0.0073820 -0.0023580 0.0008950 -0.0001820 -0.0005170 0.0006950 -0.0009140
7918.8710000 0.0173430 -0.0055880 0.0021220 -0.0004290 -0.0011580 0.0016700 -0.0023740
3285.3400000 0.0406290 -0.0133770 0.0051030 -0.0010360 -0.0030170 0.0039400 -0.0050120
1433.5240000 0.0911280 -0.0311060 0.0118880 -0.0024050 -0.0063280 0.0094460 -0.0139070
652.2889000 0.1824150 -0.0675820 0.0261860 -0.0053370 -0.0159920 0.0201520 -0.0245170
307.4360000 0.2944610 -0.1266200 0.0498050 -0.0100900 -0.0253830 0.0404710 -0.0633700
149.1466000 0.3208580 -0.1842860 0.0759660 -0.0156710 -0.0508780 0.0582110 -0.0618520
73.4510800 0.1763940 -0.1210030 0.0517660 -0.0104000 -0.0147930 0.0480920 -0.1068480
33.9256200 0.0269500 0.2220190 -0.1129780 0.0231260 0.0305570 -0.1061780 0.2254310
17.1894700 -0.0014620 0.5609470 -0.4012980 0.0899450 0.3475700 -0.3822290 0.5674800
8.6665950 0.0009880 0.3524860 -0.3347370 0.0735120 0.1094030 -0.5135870 1.0107520
3.9725050 -0.0004540 0.0454330 0.3331000 -0.0850030 -0.2208400 1.5357960 -5.5611700
1.8946650 0.0001670 0.0000520 0.6889720 -0.2289690 -1.3044110 0.6749030 6.9915000
0.8593850 -0.0000670 0.0010090 0.2848640 -0.1810930 1.0663570 -2.5422360 -3.5424600
0.1952560 0.0000210 -0.0001180 0.0082440 0.3479990 1.4271740 2.3368240 0.0395280
0.0858540 -0.0000150 0.0000890 -0.0030930 0.5700400 -1.2613610 -0.9072220 1.6266830
Zn S
0.0367810 1.0000000
Zn S
8.5751000 1.0000000
Zn S
3.2475000 1.0000000
Zn S
0.0157600 1.0000000
Zn P
52867.9300000 0.0000630 -0.0000240 0.0000040 0.0000080 0.0000170 -0.0000220
12511.7900000 0.0002210 -0.0000830 0.0000150 0.0000270 0.0000580 -0.0000800
4065.2860000 0.0008710 -0.0003270 0.0000610 0.0001090 0.0002460 -0.0002860
1557.5950000 0.0031550 -0.0011910 0.0002180 0.0003850 0.0008210 -0.0011850
663.2892000 0.0107140 -0.0040650 0.0007550 0.0013540 0.0030900 -0.0034930
304.1561000 0.0322280 -0.0124020 0.0022760 0.0040080 0.0085000 -0.0125320
147.3680000 0.0837700 -0.0329760 0.0061530 0.0110550 0.0254170 -0.0281370
74.4546900 0.1778440 -0.0726830 0.0133900 0.0234910 0.0492100 -0.0760000
38.7149300 0.2905790 -0.1239840 0.0234670 0.0425770 0.1006690 -0.0985060
20.5702200 0.3275000 -0.1462900 0.0268920 0.0468610 0.0965090 -0.2143670
11.0542500 0.2059230 -0.0402280 0.0074420 0.0177220 0.0819270 -0.0265110
5.8746610 0.0549140 0.2098190 -0.0497760 -0.1003030 -0.3834010 0.7728880
3.0529360 0.0049090 0.4113650 -0.0890630 -0.1633930 -0.4182030 0.6874980
1.5472250 0.0009730 0.3688220 -0.1028810 -0.1893930 -0.1677070 -1.8748440
0.7541510 0.0001840 0.1542010 0.0042210 0.1172440 1.1948090 0.3864500
0.2655530 0.0000500 0.0141420 0.3049800 0.6469500 -0.0019210 1.2436150
0.1019080 -0.0000120 -0.0015040 0.5410500 0.3799520 -0.7337660 -1.0725970
Zn P
0.0386230 1.0000000
Zn P
12.6589000 1.0000000
Zn P
3.4452000 1.0000000
Zn P
0.0146400 1.0000000
Zn D
690.0847000 0.0002080 -0.0002900 -0.0003220 0.0004570
202.3066000 0.0018800 -0.0026300 -0.0029800 0.0037910
77.4459400 0.0103150 -0.0145340 -0.0163530 0.0230360
33.6837800 0.0379340 -0.0539330 -0.0616730 0.0812020
15.6699800 0.1028900 -0.1524270 -0.1858900 0.2937930
7.6224700 0.2026810 -0.3000970 -0.3750080 0.4477370
3.7499780 0.2845300 -0.3103010 -0.0401820 -0.6033540
1.8181510 0.3024300 0.0218570 0.6109590 -0.6904040
0.8555970 0.2489250 0.3961220 0.3386520 0.9760680
0.3838420 0.1422960 0.3968090 -0.4891340 0.2286070
Zn D
0.1579520 1.0000000
Zn D
9.2106000 1.0000000
Zn D
5.1966000 1.0000000
Zn D
0.0650000 1.0000000
Zn F
13.1492000 1.0000000
Zn F
5.6206000 1.0000000
Zn F
2.4025000 1.0000000
Zn F
0.8403000 1.0000000
Zn F
0.2939000 1.0000000
Zn G
10.7622000 1.0000000
Zn G
4.9010000 1.0000000
Zn G
2.0378000 1.0000000
Zn G
0.8473000 1.0000000
Zn H
9.6056000 1.0000000
Zn H
4.3396000 1.0000000
Zn H
1.9605400 1.0000000
end
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