/usr/share/nwchem/libraries/aug-cc-pwcvqz-nr 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
# -------- ----------
# Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005)
#
basis "Sc_aug-cc-pwCVQZ-NR" SPHERICAL
Sc S
8417909.0000000 1.981292E-06 -1.147926E-06 2.22196E-07 -5.350285E-08 -9.140993E-08 -1.445075E-07 -1.607992E-07
1260312.0000000 1.540697E-05 -8.929259E-06 1.729799E-06 -4.164419E-07 -7.270775E-07 -1.167681E-06 -1.216461E-06
286798.4000000 8.106065E-05 -4.696382E-05 9.088001E-06 -2.188499E-06 -3.702449E-06 -5.810201E-06 -6.659894E-06
81234.6900000 0.0003423943 -0.0001985315 3.848622E-05 -9.264628E-06 -1.633468E-05 -2.64162E-05 -2.670499E-05
26503.1100000 0.00124699 -0.0007230932 0.0001399997 -3.371711E-05 -5.64236E-05 -8.781407E-05 -0.0001039947
9568.7010000 0.004056425 -0.002358822 0.0004585975 -0.0001103886 -0.000196819 -0.0003207912 -0.0003133995
3732.4970000 0.01200596 -0.007008148 0.001364588 -0.0003287051 -0.0005428811 -0.000836375 -0.001029884
1548.4220000 0.03235944 -0.01912407 0.003773739 -0.000908425 -0.001642692 -0.00270364 -0.002530633
675.5420000 0.07819972 -0.04728922 0.009493887 -0.002288204 -0.003709752 -0.00563396 -0.007335917
307.2522000 0.1617396 -0.1032480 0.02174611 -0.005238462 -0.009699229 -0.01622651 -0.01414587
144.6672000 0.2618480 -0.1861960 0.04228528 -0.01021547 -0.0158935 -0.02336426 -0.03451496
70.0438700 0.2748284 -0.2480547 0.0654061 -0.01581707 -0.03149937 -0.05523292 -0.03859251
34.3225000 0.1419647 -0.1614781 0.04759732 -0.01162945 -0.0115392 -0.008807771 -0.05560506
15.6122400 0.07046176 0.1779183 -0.0816033 0.02013432 0.01426789 -0.0002060869 0.1025062
7.7437220 0.1288392 0.5324076 -0.3283980 0.08405086 0.1977719 0.3882857 0.2265527
3.8442600 0.09269352 0.3752830 -0.3654561 0.0984825 0.09493216 0.0974343 0.6017289
1.7197660 0.01229949 0.05198123 0.2102218 -0.06838523 0.0267895 0.006858569 -1.4029740
0.8325230 -0.0004588239 -0.004029053 0.6856793 -0.2353627 -0.9351082 -2.3215700 -0.8478364
0.3855640 0.0001722703 0.0003794092 0.3684308 -0.2776984 0.1820725 2.6665800 3.0947890
0.0967000 -5.410745E-05 -0.0004006692 0.02050798 0.2987423 2.0774230 0.1898281 -5.7927330
0.0477780 4.892875E-05 0.0003219248 -0.006410776 0.6193723 -1.1139440 -2.6840650 6.9441580
Sc S
0.0223630 1.0000000
Sc S
3.1343000 1.0000000
Sc S
1.7369000 1.0000000
Sc S
0.0104700 1.0000000
Sc P
22640.9700000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000020
5357.5450000 0.0001070 -0.0000350 0.0000090 0.0000100 0.0000200 -0.0000290
1740.3730000 0.0006250 -0.0002050 0.0000500 0.0000600 0.0001280 -0.0001300
666.6163000 0.0028300 -0.0009320 0.0002270 0.0002740 0.0005340 -0.0007520
283.6384000 0.0105300 -0.0034840 0.0008530 0.0010250 0.0021640 -0.0022120
129.7976000 0.0328810 -0.0110190 0.0026860 0.0032500 0.0063070 -0.0088930
62.6795600 0.0858840 -0.0294150 0.0072250 0.0086740 0.0183770 -0.0182620
31.5044100 0.1800300 -0.0637130 0.0155900 0.0188660 0.0360160 -0.0530410
16.2352500 0.2892240 -0.1060850 0.0263030 0.0314660 0.0694300 -0.0599390
8.5183240 0.3279100 -0.1286380 0.0317770 0.0386630 0.0719490 -0.1556420
4.5190050 0.2101980 -0.0530120 0.0124830 0.0149230 0.0577890 0.0095720
2.3665910 0.0546800 0.1740260 -0.0526270 -0.0596700 -0.1752840 0.0918980
1.2152350 0.0018530 0.3925500 -0.1140250 -0.1347060 -0.3373290 1.2567100
0.6143480 -0.0014170 0.3965140 -0.1463710 -0.1728090 -0.5644270 -1.0111150
0.3007450 -0.0009530 0.1765440 -0.0138630 -0.0806980 1.1633800 -1.3688360
0.1260040 -0.0000510 0.0191110 0.3524440 0.5542640 0.5658350 2.3777820
0.0548400 -0.0000210 0.0000750 0.5504540 0.5500070 -0.9715060 -1.1539840
Sc P
0.0235570 1.0000000
Sc P
4.0678000 1.0000000
Sc P
0.9987000 1.0000000
Sc P
0.0101200 1.0000000
Sc D
145.4680000 0.0004940 -0.0005050 -0.0006670 0.0008360
43.4188000 0.0041980 -0.0042930 -0.0055930 0.0084950
16.5768000 0.0189670 -0.0194750 -0.0259900 0.0334810
6.9711100 0.0584080 -0.0606310 -0.0791400 0.1270110
3.1334700 0.1376050 -0.1436610 -0.1936220 0.2482810
1.4576800 0.2314700 -0.2292940 -0.2899810 0.4455630
0.6745380 0.2965300 -0.2619730 -0.1702510 -0.5406450
0.3051620 0.3052000 -0.0530060 0.6126870 -0.8783940
0.1341130 0.2380750 0.4119990 0.4817940 1.4431180
0.0572700 0.1073860 0.4831900 -0.6794480 -0.4690810
Sc D
0.0233540 1.0000000
Sc D
2.1374000 1.0000000
Sc D
0.9795000 1.0000000
Sc D
0.0095200 1.0000000
Sc F
2.7750000 1.0000000
Sc F
1.0597000 1.0000000
Sc F
0.4046000 1.0000000
Sc F
0.1125000 1.0000000
Sc F
0.0312800 1.0000000
Sc G
2.4928000 1.0000000
Sc G
0.9149000 1.0000000
Sc G
0.2573000 1.0000000
Sc G
0.0723600 1.0000000
Sc H
2.0516000 1.0000000
Sc H
0.5016000 1.0000000
Sc H
0.1226400 1.0000000
end
basis "Ti_aug-cc-pwCVQZ-NR" SPHERICAL
Ti S
9317034.0000000 1.967884E-06 -1.130007E-06 2.252735E-07 -5.318433E-08 -9.711872E-08 -1.533644E-07 -1.764526E-07
1394971.0000000 1.530198E-05 -8.789416E-06 1.753631E-06 -4.139855E-07 -7.73397E-07 -1.234295E-06 -1.314401E-06
317453.1000000 8.050403E-05 -4.622623E-05 9.213052E-06 -2.175153E-06 -3.931052E-06 -6.177188E-06 -7.355464E-06
89921.0000000 0.0003400302 -0.0001954047 3.901242E-05 -9.209567E-06 -1.738323E-05 -2.787253E-05 -2.863762E-05
29338.1600000 0.001238349 -0.0007117 0.0001419184 -3.350761E-05 -5.986536E-05 -9.355199E-05 -0.0001156551
10592.6600000 0.004028475 -0.002321755 0.0004648635 -0.0001097393 -0.0002095853 -0.0003378352 -0.0003330732
4132.0560000 0.01192508 -0.006899511 0.001383544 -0.0003267006 -0.0005756482 -0.0008935475 -0.001155156
1714.2350000 0.03215601 -0.01883765 0.003827354 -0.0009036567 -0.001751595 -0.002842353 -0.002659832
747.9151000 0.0777862 -0.04663976 0.009639191 -0.002277257 -0.00393512 -0.006052332 -0.008332036
340.1991000 0.1612030 -0.1020764 0.02211719 -0.005226756 -0.0103849 -0.0170469 -0.01462611
160.2060000 0.2618826 -0.1848693 0.04314954 -0.01021707 -0.0169110 -0.02549806 -0.0403089
77.5885100 0.2766541 -0.2479601 0.06703481 -0.01591468 -0.03410989 -0.05791149 -0.03745842
38.0448900 0.1442968 -0.1634863 0.04946424 -0.01182814 -0.01220437 -0.01271791 -0.07375959
17.3536200 0.06993131 0.1779147 -0.08333456 0.02011999 0.01397535 0.006260762 0.1443268
8.6420620 0.1259449 0.5351738 -0.3384435 0.08526584 0.2176212 0.4080306 0.2119031
4.3044040 0.0902583 0.3752822 -0.3674069 0.09693489 0.09532708 0.1284258 0.7474187
1.9377180 0.01200401 0.05217038 0.2247056 -0.07082672 0.01782524 -0.1231286 -2.0310800
0.9365940 -0.0003976168 -0.003863192 0.6878815 -0.2359740 -1.0163420 -2.2673310 0.1922693
0.4326240 0.0001425444 0.0002845374 0.3594435 -0.2629613 0.3107026 2.8075070 2.2877680
0.1073520 -4.196664E-05 -0.0003500414 0.01933695 0.3011214 1.9917860 -0.3028009 -5.1681350
0.0520340 4.824213E-05 0.0003192906 -0.005997819 0.6125074 -1.1429550 -2.0712270 6.4603230
Ti S
0.0240380 1.0000000
Ti S
4.0263000 1.0000000
Ti S
1.0457000 1.0000000
Ti S
0.0111000 1.0000000
Ti P
25537.3300000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030
6042.2430000 0.0001040 -0.0000350 0.0000080 0.0000100 0.0000200 -0.0000280
1962.6530000 0.0006070 -0.0002030 0.0000490 0.0000610 0.0001260 -0.0001340
751.7338000 0.0027510 -0.0009250 0.0002210 0.0002750 0.0005260 -0.0007360
319.8833000 0.0102660 -0.0034700 0.0008360 0.0010340 0.0021510 -0.0022930
146.4300000 0.0321800 -0.0110200 0.0026410 0.0032830 0.0062570 -0.0087520
70.7486100 0.0844860 -0.0295770 0.0071510 0.0088290 0.0184550 -0.0192260
35.5908800 0.1783320 -0.0645740 0.0155300 0.0193080 0.0362470 -0.0525890
18.3689300 0.2885740 -0.1084580 0.0264790 0.0326120 0.0709200 -0.0658940
9.6586550 0.3287580 -0.1319100 0.0319800 0.0399770 0.0718270 -0.1481120
5.1367300 0.2115410 -0.0530890 0.0125610 0.0152990 0.0592010 -0.0241240
2.6988720 0.0555190 0.1781250 -0.0529940 -0.0626200 -0.1842720 0.1769790
1.3897030 0.0020200 0.3957010 -0.1130390 -0.1382880 -0.3296530 1.1584280
0.7031630 -0.0014290 0.3927280 -0.1436980 -0.1763480 -0.5457640 -0.9634580
0.3441230 -0.0009410 0.1744770 -0.0103360 -0.0554040 1.1454310 -1.3245080
0.1413610 -0.0000530 0.0189460 0.3547360 0.5592910 0.5526250 2.2913730
0.0608630 -0.0000170 -0.0003280 0.5481010 0.5331150 -0.9642600 -1.1129320
Ti P
0.0259070 1.0000000
Ti P
4.8140000 1.0000000
Ti P
1.2166000 1.0000000
Ti P
0.0110300 1.0000000
Ti D
196.9490000 0.0003820 -0.0003880 -0.0006220 -0.0006960
58.8372000 0.0033680 -0.0034280 -0.0054930 -0.0070890
22.5654000 0.0162420 -0.0165980 -0.0269680 -0.0310130
9.5756600 0.0523770 -0.0541720 -0.0895330 -0.1200550
4.3185900 0.1299280 -0.1366600 -0.2283740 -0.2789100
2.0232700 0.2312330 -0.2294490 -0.3312580 -0.3789610
0.9467780 0.3035610 -0.2549950 -0.1063490 0.5737430
0.4338760 0.3092680 -0.0476610 0.6310360 0.7279500
0.1922740 0.2316440 0.3948800 0.3966210 -1.2976560
0.0815020 0.1015400 0.4964530 -0.6180090 0.3203760
Ti D
0.0322850 1.0000000
Ti D
2.7905000 1.0000000
Ti D
1.3765000 1.0000000
Ti D
0.0127900 1.0000000
Ti F
3.7381000 1.0000000
Ti F
1.4957000 1.0000000
Ti F
0.5985000 1.0000000
Ti F
0.1821000 1.0000000
Ti F
0.0554100 1.0000000
Ti G
3.2185000 1.0000000
Ti G
1.2746000 1.0000000
Ti G
0.4002000 1.0000000
Ti G
0.1256600 1.0000000
Ti H
2.7919000 1.0000000
Ti H
0.8721000 1.0000000
Ti H
0.2724200 1.0000000
end
basis "V_aug-cc-pwCVQZ-NR" SPHERICAL
V S
10251780.0000000 1.966291E-06 -1.100923E-06 2.278854E-07 -5.275948E-08 -1.003479E-07 -1.592148E-07 -1.885199E-07
1534920.0000000 1.528967E-05 -8.56325E-06 1.773942E-06 -4.107129E-07 -7.997061E-07 -1.278305E-06 -1.39455E-06
349300.9000000 8.043932E-05 -4.503678E-05 9.319992E-06 -2.157711E-06 -4.060397E-06 -6.420097E-06 -7.881519E-06
98942.0500000 0.0003397617 -0.0001903808 3.946449E-05 -9.13722E-06 -1.79807E-05 -2.883633E-05 -3.027981E-05
32281.3600000 0.001237405 -0.0006934284 0.000143572 -3.323885E-05 -6.18137E-05 -9.73589E-05 -0.000124316
11655.2700000 0.00402574 -0.002262429 0.0004702911 -0.0001088925 -0.0002168915 -0.0003491402 -0.0003507231
4546.5480000 0.01191912 -0.006724991 0.001399998 -0.0003241407 -0.0005942417 -0.0009316194 -0.00124644
1886.1850000 0.03215431 -0.01837325 0.003874111 -0.0008972319 -0.001814506 -0.002934959 -0.00278742
822.9417000 0.07785452 -0.0455526 0.009765942 -0.002262105 -0.004064807 -0.006333703 -0.009045618
374.3439000 0.1616367 -0.09996969 0.02244179 -0.005203068 -0.01079223 -0.01760698 -0.01522967
176.3069000 0.2634194 -0.1819111 0.04390091 -0.01019123 -0.01752264 -0.02696848 -0.04437496
85.4066100 0.2799986 -0.2458744 0.06843462 -0.0159482 -0.03573873 -0.05982079 -0.03793507
41.9043500 0.1473474 -0.1638089 0.0509650 -0.01193588 -0.01263079 -0.01545613 -0.08564216
19.1552500 0.06826405 0.1795843 -0.0853594 0.02018344 0.01393494 0.01103001 0.1715635
9.5716170 0.1194436 0.5389547 -0.3474804 0.08610071 0.2305046 0.4234006 0.2192374
4.7800860 0.08507582 0.3749098 -0.3672368 0.09487917 0.0936574 0.1454088 0.8190393
2.1618600 0.01125814 0.05200269 0.2385408 -0.07309753 0.00782896 -0.2197140 -2.4396980
1.0427110 -0.0003353521 -0.003775873 0.6888178 -0.2349632 -1.0538540 -2.1943290 0.9048685
0.4802820 0.0001070571 0.0001686888 0.3509919 -0.2500297 0.3865591 2.8574410 1.7069230
0.1176380 -2.979622E-05 -0.0003063802 0.01826144 0.3026096 1.9257830 -0.5832475 -4.6758140
0.0561740 4.672816E-05 0.0003238096 -0.005541134 0.6061635 -1.1464290 -1.6928450 6.0487340
V S
0.0256610 1.0000000
V S
4.4316000 1.0000000
V S
1.2776000 1.0000000
V S
0.0117200 1.0000000
V P
28563.3200000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030
6757.1910000 0.0001010 -0.0000340 0.0000080 0.0000100 0.0000200 -0.0000290
2194.6520000 0.0005920 -0.0002020 0.0000490 0.0000600 0.0001290 -0.0001410
840.5257000 0.0026900 -0.0009200 0.0002210 0.0002750 0.0005360 -0.0007730
357.6666000 0.0100630 -0.0034590 0.0008380 0.0010330 0.0022030 -0.0024220
163.7534000 0.0316540 -0.0110250 0.0026560 0.0032960 0.0064280 -0.0092670
79.1446600 0.0834780 -0.0297320 0.0072330 0.0088960 0.0190710 -0.0205550
39.8385800 0.1772260 -0.0653490 0.0158080 0.0196130 0.0377120 -0.0564850
20.5853600 0.2883980 -0.1105270 0.0271720 0.0333180 0.0742670 -0.0714930
10.8430700 0.3294320 -0.1345370 0.0328010 0.0410090 0.0752600 -0.1577910
5.7779690 0.2121300 -0.0524370 0.0123380 0.0149590 0.0609980 -0.0215520
3.0431700 0.0558820 0.1822160 -0.0554180 -0.0642560 -0.2009760 0.2379500
1.5702390 0.0020970 0.3980180 -0.1156040 -0.1418170 -0.3453430 1.1318370
0.7949750 -0.0014710 0.3891530 -0.1390920 -0.1739660 -0.5018350 -1.0891800
0.3889800 -0.0009480 0.1727170 0.0006820 -0.0411320 1.1436310 -1.1257730
0.1573270 -0.0000550 0.0187460 0.3520090 0.5639950 0.5044870 2.1681890
0.0665660 -0.0000130 -0.0005940 0.5422050 0.5238960 -0.9441030 -1.1102630
V P
0.0278610 1.0000000
V P
5.6395000 1.0000000
V P
1.4302000 1.0000000
V P
0.0116600 1.0000000
V D
238.0090000 0.0003500 -0.0003700 -0.0005750 0.0007340
71.1896000 0.0031300 -0.0033170 -0.0051570 0.0072580
27.3946000 0.0154780 -0.0164740 -0.0259290 0.0339580
11.7173000 0.0508290 -0.0548390 -0.0880590 0.1298550
5.3248000 0.1275480 -0.1408390 -0.2311790 0.3316480
2.5169800 0.2304470 -0.2395530 -0.3383520 0.3569830
1.1907500 0.3040580 -0.2519100 -0.0850300 -0.6934390
0.5518090 0.3083660 -0.0261060 0.6267990 -0.5768500
0.2469260 0.2290220 0.3877700 0.3834730 1.2280290
0.1051000 0.1013600 0.4867240 -0.6102620 -0.3167410
V D
0.0413930 1.0000000
V D
3.4512000 1.0000000
V D
1.7775000 1.0000000
V D
0.0163000 1.0000000
V F
4.7261000 1.0000000
V F
1.9376000 1.0000000
V F
0.7944000 1.0000000
V F
0.2550000 1.0000000
V F
0.0818500 1.0000000
V G
3.9825000 1.0000000
V G
1.6478000 1.0000000
V G
0.5645000 1.0000000
V G
0.1933900 1.0000000
V H
3.6783000 1.0000000
V H
1.3165000 1.0000000
V H
0.4711900 1.0000000
end
basis "Cr_aug-cc-pwCVQZ-NR" SPHERICAL
Cr S
11016640.0000000 2.002522E-06 -1.118844E-06 2.358227E-07 -5.343793E-08 -1.038573E-07 -1.671645E-07 -2.018526E-07
1649423.0000000 1.557145E-05 -8.70279E-06 1.83614E-06 -4.166295E-07 -8.291687E-07 -1.331951E-06 -1.476099E-06
375358.9000000 8.192146E-05 -4.576974E-05 9.643686E-06 -2.183977E-06 -4.198902E-06 -6.764614E-06 -8.479016E-06
106323.6000000 0.0003460132 -0.0001934803 4.085166E-05 -9.275174E-06 -1.865777E-05 -2.994507E-05 -3.186673E-05
34689.7600000 0.001260141 -0.0007046922 0.0001485404 -3.361788E-05 -6.386131E-05 -0.000102993 -0.0001344019
12524.8300000 0.004099273 -0.002299139 0.0004868639 -0.0001106225 -0.0002252576 -0.0003611865 -0.0003665342
4885.7520000 0.01213424 -0.006833193 0.001448156 -0.0003275214 -0.0006131653 -0.0009903414 -0.001355222
2026.9180000 0.03271636 -0.01866493 0.004010503 -0.0009122671 -0.001886356 -0.003022002 -0.002884635
884.3645000 0.07912296 -0.04624835 0.01009579 -0.002281936 -0.004185316 -0.006778242 -0.009908511
402.3170000 0.1638397 -0.1013820 0.02321493 -0.005294506 -0.01123172 -0.01798719 -0.01547488
189.5271000 0.2655107 -0.1839390 0.04524056 -0.01022548 -0.01791544 -0.02926094 -0.04925232
91.8609500 0.2789671 -0.2469356 0.07025001 -0.01618464 -0.03714198 -0.05950832 -0.03533906
45.1247600 0.1444466 -0.1597390 0.05032135 -0.01124211 -0.01126485 -0.02030054 -0.09963499
20.6251200 0.06941606 0.1940936 -0.09350992 0.02096236 0.01522975 0.02995049 0.2140183
10.3197300 0.1195153 0.5461479 -0.3650249 0.09050667 0.2458640 0.4202560 0.2137561
5.1577230 0.08084582 0.3610571 -0.3530889 0.08642079 0.07882802 0.1844826 0.8609798
2.3126280 0.009975024 0.04658647 0.2829720 -0.0785363 -0.01862956 -0.4526654 -2.9258430
1.1030790 -0.000286577 -0.003493969 0.7001955 -0.2526007 -1.0962620 -1.8921570 1.9665580
0.4980420 0.0001176051 0.0002600074 0.3067473 -0.2133579 0.5510966 2.8485940 0.7515651
0.1182470 -2.164013E-05 -0.00024401 0.01083139 0.3577908 1.8947270 -1.1247750 -4.1073970
0.0573560 5.032702E-05 0.0003266435 -0.001458427 0.5691145 -1.3157730 -0.9810669 5.7017810
Cr S
0.0257600 1.0000000
Cr S
4.7691000 1.0000000
Cr S
1.4152000 1.0000000
Cr S
0.0115700 1.0000000
Cr P
31539.8900000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
7460.2340000 0.0001000 -0.0000350 0.0000080 0.0000100 0.0000210 -0.0000310
2422.6220000 0.0005870 -0.0002030 0.0000480 0.0000610 0.0001340 -0.0001500
927.7547000 0.0026670 -0.0009260 0.0002180 0.0002770 0.0005590 -0.0008150
394.8041000 0.0099910 -0.0034870 0.0008270 0.0010410 0.0022970 -0.0025830
180.8027000 0.0314930 -0.0111410 0.0026260 0.0033380 0.0067270 -0.0098130
87.4239300 0.0832660 -0.0301280 0.0071720 0.0090130 0.0199900 -0.0221160
44.0342700 0.1773280 -0.0664840 0.0157380 0.0200130 0.0397890 -0.0602960
22.7770400 0.2892300 -0.1128540 0.0271540 0.0340000 0.0784260 -0.0781870
12.0154700 0.3296730 -0.1367850 0.0326310 0.0419930 0.0798820 -0.1674430
6.4117510 0.2108870 -0.0500570 0.0114930 0.0138040 0.0609720 -0.0135230
3.3811360 0.0551740 0.1884690 -0.0560770 -0.0662750 -0.2226880 0.3066960
1.7470540 0.0022300 0.4004550 -0.1142520 -0.1461070 -0.3668130 1.0907830
0.8850040 -0.0012840 0.3843320 -0.1337370 -0.1694750 -0.4471090 -1.2345450
0.4330280 -0.0008540 0.1695200 0.0034730 -0.0285870 1.1518010 -0.9015550
0.1734150 -0.0000460 0.0182570 0.3451660 0.5663070 0.4413050 2.0482660
0.0726080 -0.0000120 -0.0007430 0.5418440 0.5156880 -0.9140660 -1.1039840
Cr P
0.0299150 1.0000000
Cr P
6.4335000 1.0000000
Cr P
1.6473000 1.0000000
Cr P
0.0123300 1.0000000
Cr D
268.0400000 0.0003600 -0.0004070 -0.0005820 0.0008280
80.2223000 0.0032360 -0.0036770 -0.0052760 0.0080720
30.8950000 0.0161530 -0.0184220 -0.0267230 0.0389600
13.2481000 0.0534180 -0.0620500 -0.0920120 0.1497060
6.0407700 0.1335240 -0.1589460 -0.2423410 0.3879330
2.8615900 0.2386370 -0.2629000 -0.3383560 0.2970340
1.3554500 0.3094550 -0.2438830 -0.0138860 -0.8758060
0.6282480 0.3056910 0.0377400 0.6731700 -0.2958520
0.2806230 0.2182890 0.4270640 0.2610890 1.2044240
0.1186680 0.0896930 0.4428120 -0.6613960 -0.5298930
Cr D
0.0459310 1.0000000
Cr D
4.0802000 1.0000000
Cr D
2.1475000 1.0000000
Cr D
0.0177800 1.0000000
Cr F
5.6893000 1.0000000
Cr F
2.3514000 1.0000000
Cr F
0.9718000 1.0000000
Cr F
0.3175000 1.0000000
Cr F
0.1037300 1.0000000
Cr G
4.6814000 1.0000000
Cr G
1.9685000 1.0000000
Cr G
0.6951000 1.0000000
Cr G
0.2454500 1.0000000
Cr H
4.4461000 1.0000000
Cr H
1.6775000 1.0000000
Cr H
0.6329200 1.0000000
end
basis "Mn_aug-cc-pwCVQZ-NR" SPHERICAL
Mn S
12210500.0000000 2.018537E-06 -9.633574E-07 2.316977E-07 -5.127786E-08 -1.017421E-07 -1.64232E-07 -2.001522E-07
1828157.0000000 1.569638E-05 -7.493672E-06 1.803633E-06 -3.991995E-07 -8.110718E-07 -1.314241E-06 -1.478765E-06
416030.3000000 8.257853E-05 -3.941004E-05 9.476176E-06 -2.097137E-06 -4.116344E-06 -6.63284E-06 -8.372432E-06
117843.6000000 0.0003488107 -0.0001666155 4.012553E-05 -8.881375E-06 -1.823899E-05 -2.96042E-05 -3.208892E-05
38448.1400000 0.001270414 -0.0006069041 0.000145987 -3.230705E-05 -6.265924E-05 -0.0001007673 -0.0001321413
13881.7100000 0.004133905 -0.001981108 0.0004782368 -0.0001058611 -0.0002200741 -0.0003579039 -0.0003714493
5415.0020000 0.01224366 -0.005893486 0.001424063 -0.0003151614 -0.0006024678 -0.0009666897 -0.001326456
2246.4600000 0.0330604 -0.01613849 0.003942807 -0.0008730066 -0.0018430 -0.003005179 -0.002951265
980.1463000 0.08019877 -0.04018929 0.009952411 -0.002203528 -0.004127938 -0.006605816 -0.009655762
445.8952000 0.1671550 -0.08903423 0.0229242 -0.005081761 -0.01100471 -0.0180382 -0.01616919
210.0558000 0.2743977 -0.1646993 0.04501638 -0.009988834 -0.0179012 -0.02853084 -0.04776647
101.8046000 0.2963690 -0.2288840 0.07048742 -0.01570961 -0.03676227 -0.06124413 -0.04049212
50.0112600 0.1592852 -0.1560684 0.05291064 -0.01183955 -0.01301427 -0.01893791 -0.09389925
22.9393900 0.05681818 0.1882585 -0.08983951 0.02031039 0.01478153 0.01888653 0.1920182
11.5226400 0.0827899 0.5512725 -0.3626155 0.08593055 0.2391713 0.4329357 0.2440487
5.7763380 0.05840628 0.3755111 -0.3621266 0.08897427 0.08964957 0.1661622 0.8589060
2.6259590 0.007343047 0.05061607 0.2656979 -0.07678891 -0.01299627 -0.3401427 -2.7931450
1.2603220 -0.0002934793 -0.004926193 0.6892091 -0.2261750 -1.0513300 -2.0393200 1.5640690
0.5771300 -4.562245E-05 -0.0006126838 0.3337072 -0.2271869 0.4478536 2.7946610 1.1184620
0.1365820 -9.934988E-06 -0.0002821975 0.01594677 0.3003127 1.8048060 -0.7303582 -4.0546640
0.0635350 2.391143E-05 0.0003009192 -0.004614546 0.5953419 -1.0710260 -1.4080030 5.4620540
Mn S
0.0285210 1.0000000
Mn S
5.2819000 1.0000000
Mn S
1.5406000 1.0000000
Mn S
0.0128000 1.0000000
Mn P
35005.1200000 0.0000110 -0.0000040 -0.0000010 0.0000010 0.0000030 -0.0000030
8279.4620000 0.0000980 -0.0000340 -0.0000080 0.0000100 0.0000210 -0.0000320
2688.4650000 0.0005720 -0.0001990 -0.0000460 0.0000610 0.0001380 -0.0001650
1029.4900000 0.0026040 -0.0009070 -0.0002080 0.0002780 0.0005680 -0.0008520
438.0708000 0.0097790 -0.0034250 -0.0007920 0.0010520 0.0023680 -0.0028640
200.6153000 0.0309380 -0.0109850 -0.0025220 0.0033660 0.0068870 -0.0103380
97.0076900 0.0821940 -0.0298560 -0.0069280 0.0091930 0.0208050 -0.0249200
48.8705200 0.1761490 -0.0663660 -0.0152920 0.0204040 0.0412070 -0.0639080
25.2928100 0.2891330 -0.1135040 -0.0266110 0.0352770 0.0829490 -0.0917040
13.3538200 0.3309560 -0.1379910 -0.0319780 0.0429860 0.0823300 -0.1688330
7.1317860 0.2122180 -0.0493550 -0.0112220 0.0147830 0.0676490 -0.0457170
3.7643650 0.0552270 0.1912420 0.0549880 -0.0708510 -0.2505870 0.4475430
1.9462650 0.0012070 0.4023550 0.1104650 -0.1488630 -0.3787840 1.0445440
0.9854550 -0.0023550 0.3821160 0.1281620 -0.1726610 -0.3965170 -1.4857210
0.4818650 -0.0013200 0.1681990 -0.0029800 -0.0048570 1.1501120 -0.5306040
0.1892120 -0.0000940 0.0179050 -0.3368240 0.5718810 0.3830850 1.8217180
0.0779800 -0.0000070 -0.0009580 -0.5424410 0.5013280 -0.8923280 -1.0684500
Mn P
0.0316850 1.0000000
Mn P
7.3332000 1.0000000
Mn P
1.9317000 1.0000000
Mn P
0.0128700 1.0000000
Mn D
301.4270000 0.0003610 -0.0003670 -0.0005810 -0.0007460
90.3288000 0.0032590 -0.0033310 -0.0053040 -0.0068580
34.8337000 0.0164190 -0.0168130 -0.0270190 -0.0350360
14.9770000 0.0547600 -0.0569290 -0.0940670 -0.1265920
6.8498300 0.1367270 -0.1457700 -0.2469380 -0.3598640
3.2521700 0.2424190 -0.2466730 -0.3420510 -0.3065310
1.5430900 0.3103760 -0.2342270 -0.0146210 0.7526320
0.7156410 0.3021700 0.0233200 0.6120700 0.4176590
0.3193230 0.2135730 0.3875770 0.3201120 -1.0728320
0.1344280 0.0890940 0.4676950 -0.5609790 0.2000430
Mn D
0.0515700 1.0000000
Mn D
4.6932000 1.0000000
Mn D
2.4395000 1.0000000
Mn D
0.0197800 1.0000000
Mn F
6.6965000 1.0000000
Mn F
2.7910000 1.0000000
Mn F
1.1632000 1.0000000
Mn F
0.3863000 1.0000000
Mn F
0.1282900 1.0000000
Mn G
5.4808000 1.0000000
Mn G
2.3504000 1.0000000
Mn G
0.8651000 1.0000000
Mn G
0.3184100 1.0000000
Mn H
5.1515000 1.0000000
Mn H
2.0003000 1.0000000
Mn H
0.7767100 1.0000000
end
basis "Fe_aug-cc-pwCVQZ-NR" SPHERICAL
Fe S
0.1327714E+08 1.976511E-06 -1.020185E-06 2.340322E-07 -5.062297E-08 -9.957952E-08 -1.678013E-07 -1.97919E-07
1987888.0000000 1.536912E-05 -7.935347E-06 1.821727E-06 -3.940586E-07 -7.925506E-07 -1.337004E-06 -1.454458E-06
452387.1000000 8.085571E-05 -4.173309E-05 9.571315E-06 -2.07034E-06 -4.031635E-06 -6.790249E-06 -8.296892E-06
128143.7000000 0.0003415253 -0.0001764249 4.052652E-05 -8.766406E-06 -1.780938E-05 -3.005871E-05 -3.147678E-05
41809.1700000 0.001243883 -0.0006426379 0.0001474531 -3.189537E-05 -6.14201E-05 -0.0001033899 -0.0001312505
15095.3300000 0.004047547 -0.00209744 0.0004830333 -0.0001044911 -0.00021473 -0.0003626365 -0.0003631851
5888.4380000 0.01198848 -0.00623875 0.001438609 -0.0003112113 -0.0005912544 -0.0009947359 -0.001321103
2442.8760000 0.03237358 -0.01707492 0.003983915 -0.0008620181 -0.001797193 -0.003038134 -0.002874345
1065.8570000 0.07854828 -0.0424857 0.01006355 -0.002178129 -0.004061089 -0.006831095 -0.009655667
484.9096000 0.1637396 -0.09392294 0.0232061 -0.00502697 -0.01073419 -0.01819172 -0.01565078
228.4585000 0.2687335 -0.1730554 0.0456678 -0.009908113 -0.01773464 -0.02987575 -0.0481821
110.7453000 0.2896317 -0.2386626 0.07169322 -0.01561357 -0.03586338 -0.06129076 -0.03801945
54.4311600 0.1554235 -0.1623971 0.05421018 -0.01187731 -0.01374002 -0.02302594 -0.09789664
25.0109600 0.06284331 0.1869345 -0.09163776 0.02031246 0.01645324 0.02701671 0.1990898
12.5926200 0.09927972 0.5495686 -0.3693219 0.08560291 0.2322749 0.4229967 0.2020013
6.3232020 0.06931444 0.3723118 -0.3616033 0.08702717 0.09256802 0.2153088 0.9776064
2.8833840 0.008885666 0.05057065 0.2734191 -0.07758197 -0.03322957 -0.4343164 -3.0035790
1.3828680 -0.00027762 -0.004072645 0.6889090 -0.2214919 -0.9860290 -1.9503480 1.8016620
0.6322010 1.27159E-06 -0.0002732199 0.3294179 -0.2196263 0.4046445 2.7202330 0.9747971
0.1492380 -1.537759E-05 -0.0002612296 0.01558687 0.2869893 1.6888890 -0.6123241 -3.8975570
0.0684940 2.552339E-05 0.0002547393 -0.004161049 0.5927434 -0.8479093 -1.4683290 5.2279090
Fe S
0.0303810 1.0000000
Fe S
5.6613000 1.0000000
Fe S
1.6068000 1.0000000
Fe S
0.0134800 1.0000000
Fe P
38282.0500000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
9061.5560000 0.0000970 -0.0000340 0.0000070 0.0000110 0.0000220 -0.0000330
2944.4500000 0.0005660 -0.0001990 0.0000440 0.0000660 0.0001470 -0.0001780
1128.1580000 0.0025750 -0.0009110 0.0001970 0.0002950 0.0005980 -0.0008800
480.3380000 0.0096760 -0.0034370 0.0007510 0.0011340 0.0025270 -0.0030750
220.1368000 0.0306440 -0.0110420 0.0023910 0.0035850 0.0072600 -0.0107140
106.5482000 0.0815530 -0.0300610 0.0065950 0.0099500 0.0223000 -0.0269530
53.7426200 0.1752450 -0.0670490 0.0145700 0.0218100 0.0435920 -0.0662790
27.8631800 0.2884650 -0.1150700 0.0255290 0.0386610 0.0898240 -0.1011440
14.7438200 0.3307340 -0.1399170 0.0304850 0.0456280 0.0863280 -0.1704670
7.8933510 0.2127700 -0.0494800 0.0108530 0.0179580 0.0797000 -0.0837750
4.1794970 0.0562030 0.1917090 -0.0523850 -0.0815930 -0.2943090 0.6056490
2.1656690 0.0018070 0.4030120 -0.1032710 -0.1581940 -0.4046430 0.9572390
1.0972400 -0.0019990 0.3807170 -0.1212410 -0.1890710 -0.3242020 -1.7348360
0.5360850 -0.0011550 0.1693050 0.0008400 0.0446210 1.1898370 -0.0978650
0.2023740 -0.0000790 0.0178720 0.3272880 0.6116920 0.2280980 1.5748130
0.0817420 -0.0000030 -0.0014330 0.5442260 0.4461700 -0.8474340 -1.0818170
Fe P
0.0326620 1.0000000
Fe P
8.3381000 1.0000000
Fe P
2.2565000 1.0000000
Fe P
0.0130500 1.0000000
Fe D
338.5060000 0.0003560 -0.0003910 -0.0005650 -0.0008160
101.4920000 0.0032290 -0.0035760 -0.0051850 -0.0071240
39.1867000 0.0164140 -0.0181910 -0.0266110 -0.0385600
16.9034000 0.0551330 -0.0620900 -0.0930790 -0.1335670
7.7629600 0.1375020 -0.1592870 -0.2482970 -0.4152110
3.6988700 0.2425950 -0.2697760 -0.3498230 -0.2793690
1.7596300 0.3085230 -0.2389970 0.0369220 0.9276650
0.8166510 0.2998140 0.0619850 0.6494720 0.1855890
0.3638210 0.2150480 0.4136570 0.2342380 -1.0796160
0.1525410 0.0925770 0.4348780 -0.6097450 0.4197090
Fe D
0.0579910 1.0000000
Fe D
5.5048000 1.0000000
Fe D
2.9128000 1.0000000
Fe D
0.0220500 1.0000000
Fe F
7.8340000 1.0000000
Fe F
3.2859000 1.0000000
Fe F
1.3782000 1.0000000
Fe F
0.4624000 1.0000000
Fe F
0.1551400 1.0000000
Fe G
6.3980000 1.0000000
Fe G
2.7936000 1.0000000
Fe G
1.0668000 1.0000000
Fe G
0.4073800 1.0000000
Fe H
5.9288000 1.0000000
Fe H
2.3842000 1.0000000
Fe H
0.9587800 1.0000000
end
basis "Co_aug-cc-pwCVQZ-NR" SPHERICAL
Co S
0.1437022E+08 1.961579E-06 -1.032046E-06 2.357772E-07 -4.98388E-08 -9.633772E-08 -1.73362E-07 -1.968109E-07
2151540.0000000 1.525308E-05 -8.027614E-06 1.8353E-06 -3.879304E-07 -7.654083E-07 -1.376434E-06 -1.439789E-06
489625.7000000 8.024671E-05 -4.22193E-05 9.642951E-06 -2.038379E-06 -3.90364E-06 -7.026909E-06 -8.265947E-06
138690.3000000 0.0003389582 -0.0001784817 4.082978E-05 -8.630129E-06 -1.718665E-05 -3.089757E-05 -3.108989E-05
45249.8900000 0.001234551 -0.0006501411 0.000148563 -3.140519E-05 -5.95264E-05 -0.0001071929 -0.0001310184
16337.6200000 0.004017237 -0.002121909 0.0004866688 -0.0001028682 -0.0002070482 -0.0003721161 -0.0003577366
6373.0730000 0.01189936 -0.006311755 0.001449618 -0.0003064776 -0.0005737293 -0.001033758 -0.001321726
2643.9580000 0.03213721 -0.01727558 0.004015116 -0.0008488581 -0.001731567 -0.003111602 -0.00282163
1153.6140000 0.0779997 -0.04299353 0.0101482 -0.002146732 -0.003950029 -0.007127428 -0.009692646
524.8606000 0.1626825 -0.09507125 0.02342321 -0.004957499 -0.01033969 -0.01859372 -0.01528143
247.3069000 0.2671849 -0.1752212 0.0461722 -0.009792183 -0.01736027 -0.03148302 -0.04871094
119.9063000 0.2881411 -0.2416127 0.07262205 -0.01545065 -0.03449074 -0.06222078 -0.03611465
58.9642900 0.1548301 -0.1645933 0.0551247 -0.01181794 -0.0142204 -0.02684359 -0.1014559
27.1361600 0.06451896 0.1880060 -0.09356803 0.02031574 0.01816713 0.0349936 0.2059185
13.6891200 0.1030728 0.5505157 -0.3752066 0.08494754 0.2219044 0.4220093 0.1740209
6.8827710 0.07137991 0.3701682 -0.3595010 0.0845587 0.09496945 0.2573147 1.0618960
3.1446470 0.009131332 0.05007243 0.2821187 -0.07824438 -0.0535677 -0.5363089 -3.1875120
1.5062660 -0.0002919679 -0.003975686 0.6882851 -0.2161403 -0.9071045 -1.8561120 2.0527300
0.6872680 -5.581488E-06 -0.0002896409 0.3243680 -0.2120657 0.3491874 2.6514750 0.7962451
0.1609720 -1.732351E-05 -0.0002552515 0.01501498 0.2777048 1.5866890 -0.5228775 -3.7309490
0.0730170 2.132347E-05 0.0002182807 -0.003906005 0.5886342 -0.6425986 -1.4830860 5.0181100
Co S
0.0320710 1.0000000
Co S
6.0721000 1.0000000
Co S
1.6842000 1.0000000
Co S
0.0140900 1.0000000
Co P
41961.4000000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000040
9928.3060000 0.0000950 -0.0000340 0.0000070 0.0000110 0.0000230 -0.0000330
3224.9710000 0.0005570 -0.0001980 0.0000440 0.0000690 0.0001500 -0.0001850
1235.2930000 0.0025380 -0.0009060 0.0001990 0.0003080 0.0006200 -0.0008870
525.8469000 0.0095540 -0.0034280 0.0007600 0.0011870 0.0025920 -0.0032040
240.9762000 0.0303350 -0.0110390 0.0024250 0.0037600 0.0075710 -0.0108490
116.6418000 0.0809840 -0.0301570 0.0067060 0.0104780 0.0230010 -0.0283310
58.8483400 0.1746920 -0.0675490 0.0148900 0.0230580 0.0459430 -0.0673690
30.5291000 0.2885440 -0.1164660 0.0261810 0.0410950 0.0929370 -0.1083230
16.1694300 0.3311360 -0.1414410 0.0313100 0.0485290 0.0934070 -0.1719860
8.6642360 0.2128970 -0.0487170 0.0108480 0.0188210 0.0801520 -0.1084480
4.5919430 0.0562950 0.1946550 -0.0538620 -0.0889830 -0.3177930 0.7416070
2.3810480 0.0018950 0.4041480 -0.1061120 -0.1710610 -0.4378130 0.8082640
1.2062460 -0.0019550 0.3789040 -0.1217750 -0.1897640 -0.2329460 -1.7802720
0.5888220 -0.0011260 0.1673060 0.0038630 0.0718740 1.1648970 0.0636530
0.2246580 -0.0000740 0.0177190 0.3271980 0.6049170 0.1731560 1.4742420
0.0904360 -0.0000030 -0.0012520 0.5419610 0.4357830 -0.8160710 -1.0385490
Co P
0.0358480 1.0000000
Co P
9.3655000 1.0000000
Co P
2.5688000 1.0000000
Co P
0.0142100 1.0000000
Co D
375.3200000 0.0003560 -0.0004110 -0.0005450 -0.0008270
112.6040000 0.0032390 -0.0037740 -0.0050280 -0.0070410
43.5190000 0.0165690 -0.0193160 -0.0259450 -0.0392680
18.8147000 0.0559830 -0.0664370 -0.0911040 -0.1333410
8.6649100 0.1394030 -0.1705420 -0.2453950 -0.4342300
4.1371100 0.2443780 -0.2854770 -0.3481600 -0.2565540
1.9708000 0.3081070 -0.2328840 0.0700830 0.9662400
0.9150070 0.2972660 0.0944710 0.6494450 0.1097980
0.4073700 0.2136850 0.4201780 0.1939420 -1.0470350
0.1704440 0.0934140 0.4094740 -0.6184680 0.4375990
Co D
0.0643790 1.0000000
Co D
6.2594000 1.0000000
Co D
3.3241000 1.0000000
Co D
0.0243200 1.0000000
Co F
9.0321000 1.0000000
Co F
3.8111000 1.0000000
Co F
1.6081000 1.0000000
Co F
0.5442000 1.0000000
Co F
0.1841600 1.0000000
Co G
7.3560000 1.0000000
Co G
3.2498000 1.0000000
Co G
1.2700000 1.0000000
Co G
0.4963100 1.0000000
Co H
6.7510000 1.0000000
Co H
2.7959000 1.0000000
Co H
1.1579100 1.0000000
end
basis "Ni_aug-cc-pwCVQZ-NR" SPHERICAL
Ni S
15503020.0000000 2.085023E-06 -7.298155E-07 2.453237E-07 -5.114261E-08 -9.762069E-08 -1.771733E-07 -1.988311E-07
2321071.0000000 1.621425E-05 -5.677768E-06 1.909637E-06 -3.980779E-07 -7.741142E-07 -1.397615E-06 -1.449716E-06
528180.2000000 8.530773E-05 -2.985922E-05 1.003489E-05 -2.092033E-06 -3.959746E-06 -7.203859E-06 -8.363444E-06
149604.0000000 0.0003603793 -0.0001262784 4.248835E-05 -8.856836E-06 -1.736914E-05 -3.128552E-05 -3.125532E-05
48809.0700000 0.001312632 -0.0004600252 0.0001546187 -3.223602E-05 -6.044953E-05 -0.0001102699 -0.0001327624
17622.3900000 0.004272395 -0.00150323 0.000506455 -0.0001055757 -0.0002090555 -0.0003755735 -0.0003589662
6874.2010000 0.01265994 -0.004479171 0.00150884 -0.0003146356 -0.0005834312 -0.0010679 -0.001341488
2851.8570000 0.03423065 -0.01232512 0.004178816 -0.0008714113 -0.001746713 -0.003128427 -0.002824018
1244.3340000 0.08326735 -0.03097639 0.01056668 -0.002205415 -0.004026784 -0.007410272 -0.009863607
566.1547000 0.1745758 -0.06998651 0.0243930 -0.005095517 -0.01042362 -0.01859501 -0.01523481
266.7873000 0.2898023 -0.1339256 0.04812101 -0.01008237 -0.01781172 -0.03322798 -0.04984489
129.3752000 0.3207323 -0.1966881 0.0756517 -0.0159207 -0.03466996 -0.0611844 -0.03522354
63.6516100 0.1778265 -0.1402258 0.05748534 -0.01222037 -0.01540945 -0.03286334 -0.1056424
29.3330200 0.03633007 0.1960730 -0.09783186 0.02115869 0.02086455 0.04844202 0.2138034
14.8221200 0.02089458 0.5564517 -0.3864536 0.08747304 0.2206820 0.3989880 0.1517675
7.4605130 0.01596954 0.3702167 -0.3606598 0.08511605 0.1073966 0.3379290 1.1804280
3.4135760 0.001730245 0.05396034 0.2888650 -0.08115683 -0.08310668 -0.7016224 -3.5264900
1.6328840 0.0004817365 0.004706492 0.6830917 -0.2166359 -0.8942999 -1.6944340 2.5508150
0.7435790 0.00012468 0.003736115 0.3206778 -0.2076958 0.3750141 2.5826800 0.4306461
0.1725920 2.340378E-05 -7.46805E-05 0.01651471 0.2699296 1.4967530 -0.5498758 -3.4500410
0.0774200 -1.348962E-05 9.575336E-05 0.0003124693 0.5842711 -0.5320390 -1.3945510 4.7403420
Ni S
0.0337010 1.0000000
Ni S
6.5001000 1.0000000
Ni S
1.7599000 1.0000000
Ni S
0.0146700 1.0000000
Ni P
45066.6200000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040
10662.6400000 0.0000960 -0.0000350 0.0000070 0.0000140 0.0000240 0.0000360
3463.4310000 0.0005640 -0.0002020 0.0000410 0.0000840 0.0001550 0.0001990
1326.6240000 0.0025700 -0.0009250 0.0001860 0.0003710 0.0006460 0.0009590
564.7414000 0.0096770 -0.0034990 0.0007120 0.0014600 0.0026890 0.0034630
258.8288000 0.0307420 -0.0112800 0.0022690 0.0045370 0.0078990 0.0117560
125.3115000 0.0820650 -0.0308190 0.0062910 0.0129220 0.0239120 0.0306900
63.2423300 0.1768450 -0.0690360 0.0139340 0.0277660 0.0480060 0.0730810
32.8240600 0.2911620 -0.1187330 0.0245310 0.0509560 0.0962130 0.1168270
17.3969200 0.3308160 -0.1424430 0.0287700 0.0567450 0.0975820 0.1911630
9.3243940 0.2088190 -0.0431070 0.0087810 0.0241190 0.0770220 0.1065430
4.9388390 0.0537390 0.2034990 -0.0517310 -0.1250870 -0.3601360 -0.9499240
2.5620250 0.0017090 0.4062280 -0.0959450 -0.2065410 -0.4455890 -0.5636050
1.2992940 -0.0017980 0.3709380 -0.1106750 -0.2149830 -0.1165380 1.9346110
0.6346780 -0.0010460 0.1643120 0.0027270 0.2078190 1.1705030 -0.5101770
0.2322620 -0.0000620 0.0172650 0.3150270 0.6385420 -0.0389310 -1.1722970
0.0915460 0.0000000 -0.0016820 0.5428100 0.3262840 -0.7688140 1.0158980
Ni P
0.0356430 1.0000000
Ni P
10.4165000 1.0000000
Ni P
2.9093000 1.0000000
Ni P
0.0138800 1.0000000
Ni D
414.3427000 0.0003500 -0.0003620 -0.0005290 -0.0007870
124.3926000 0.0032000 -0.0033350 -0.0049280 -0.0067780
48.1154000 0.0164770 -0.0171760 -0.0253720 -0.0377260
20.8420000 0.0560010 -0.0592450 -0.0896540 -0.1291250
9.6221000 0.1392340 -0.1512320 -0.2387440 -0.4148090
4.6034000 0.2427760 -0.2544610 -0.3597210 -0.2839570
2.1963000 0.3040690 -0.2287180 0.0044440 0.8671940
1.0206000 0.2933190 0.0206160 0.5965470 0.2723270
0.4544000 0.2172590 0.3427530 0.3313020 -0.9868420
0.1900000 0.1046990 0.4738710 -0.5090090 0.1853600
Ni D
0.0715000 1.0000000
Ni D
6.9565000 1.0000000
Ni D
3.6674000 1.0000000
Ni D
0.0269100 1.0000000
Ni F
10.3791000 1.0000000
Ni F
4.4257000 1.0000000
Ni F
1.8872000 1.0000000
Ni F
0.6538000 1.0000000
Ni F
0.2265000 1.0000000
Ni G
8.5105000 1.0000000
Ni G
3.8307000 1.0000000
Ni G
1.5457000 1.0000000
Ni G
0.6237000 1.0000000
Ni H
7.7448000 1.0000000
Ni H
3.3495000 1.0000000
Ni H
1.4486000 1.0000000
end
basis "Cu_aug-cc-pwCVQZ-NR" SPHERICAL
Cu S
16665490.0000000 1.92221E-06 -1.082642E-06 2.389605E-07 -4.823436E-08 -8.876635E-08 -1.849356E-07 -1.980951E-07
2495213.0000000 1.494655E-05 -8.420869E-06 1.860009E-06 -3.753858E-07 -7.032135E-07 -1.461905E-06 -1.446191E-06
567850.7000000 7.863106E-05 -4.428625E-05 9.77258E-06 -1.972743E-06 -3.601366E-06 -7.510534E-06 -8.326308E-06
160853.1000000 0.0003321189 -0.0001872071 4.137619E-05 -8.349961E-06 -1.576871E-05 -3.274989E-05 -3.11938E-05
52481.8600000 0.001209649 -0.0006819265 0.0001505588 -3.039535E-05 -5.499726E-05 -0.0001148239 -0.0001320842
18948.8500000 0.003936231 -0.002225485 0.0004932175 -9.95301E-05 -0.0001897055 -0.0003935903 -0.0003585362
7391.6550000 0.01166031 -0.00661962 0.001469467 -0.0002967188 -0.0005311656 -0.001110617 -0.001333996
3066.5170000 0.03149512 -0.0181140 0.004071487 -0.0008217293 -0.001584593 -0.003284174 -0.002824728
1337.9940000 0.07646385 -0.04506622 0.01030091 -0.002081377 -0.003671316 -0.007697235 -0.009806333
608.7830000 0.1595162 -0.09955443 0.02381408 -0.004811149 -0.009458893 -0.01959013 -0.01529323
286.8980000 0.2618983 -0.1830558 0.04707008 -0.009537683 -0.01630134 -0.03444712 -0.04956573
139.1530000 0.2816708 -0.2510577 0.0742445 -0.01507351 -0.03145402 -0.06507176 -0.03583468
68.4945500 0.1509587 -0.1703417 0.05657657 -0.01161088 -0.01444712 -0.03269416 -0.1044906
31.6010800 0.07041955 0.1900077 -0.09760862 0.02032716 0.02037856 0.04738915 0.2105854
15.9915800 0.1180039 0.5507048 -0.3856399 0.08327403 0.1997307 0.4333712 0.1646732
8.0565100 0.08015187 0.3642532 -0.3540312 0.07953125 0.09475926 0.3189521 1.1505130
3.6903290 0.01020122 0.04868977 0.2983959 -0.07901524 -0.07935398 -0.7281955 -3.4837320
1.7629020 -0.0003720464 -0.003799993 0.6861809 -0.2054312 -0.7591353 -1.6631160 2.5166360
0.8012690 -2.206886E-05 -0.0003156308 0.3150989 -0.1985134 0.2365079 2.5132670 0.4429064
0.1842430 -2.401085E-05 -0.0002430411 0.01394564 0.2627133 1.4226040 -0.3736861 -3.4043100
0.0817930 1.529816E-05 0.0001553645 -0.00361164 0.5794031 -0.3066203 -1.4791020 4.6278500
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 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040
11420.5500000 0.0000970 -0.0000350 0.0000070 0.0000130 0.0000250 0.0000370
3713.5690000 0.0005690 -0.0002060 0.0000400 0.0000790 0.0001630 0.0001900
1423.7620000 0.0025890 -0.0009410 0.0001820 0.0003490 0.0006760 0.0009780
606.6041000 0.0097420 -0.0035560 0.0006970 0.0013730 0.0028080 0.0033080
278.2564000 0.0309300 -0.0114610 0.0022200 0.0042610 0.0082550 0.0119800
134.8449000 0.0825300 -0.0313090 0.0061630 0.0121460 0.0249460 0.0292070
68.1225400 0.1777580 -0.0701390 0.0136310 0.0260640 0.0501600 0.0751220
35.4008800 0.2922250 -0.1205620 0.0240330 0.0479070 0.1002890 0.1078350
18.7902900 0.3303490 -0.1435520 0.0278620 0.0528290 0.1023190 0.2073790
10.0835600 0.2068630 -0.0403270 0.0079750 0.0215750 0.0772410 0.0604060
5.3461200 0.0527930 0.2084660 -0.0511330 -0.1177830 -0.3844490 -0.8949770
2.7752280 0.0017180 0.4087240 -0.0923050 -0.1883970 -0.4513540 -0.5584020
1.4075640 -0.0017010 0.3682010 -0.1064580 -0.2019160 -0.0947780 1.8997060
0.6872130 -0.0009760 0.1596530 0.0037380 0.1737430 1.1731180 -0.5022240
0.2468220 -0.0000540 0.0159550 0.3105410 0.6368480 -0.0541330 -1.1824130
0.0962200 0.0000000 -0.0016810 0.5419030 0.3515180 -0.7282440 1.0445070
Cu P
0.0370370 1.0000000
Cu P
11.9218000 1.0000000
Cu P
3.2325000 1.0000000
Cu P
0.0142600 1.0000000
Cu D
527.8860000 0.0002560 -0.0003160 0.0003790 -0.0005930
158.7330000 0.0023780 -0.0029580 0.0035730 -0.0051060
61.5556000 0.0127220 -0.0158770 0.0192290 -0.0299220
26.8834000 0.0450120 -0.0568640 0.0699030 -0.1032930
12.5175000 0.1171960 -0.1535840 0.1993800 -0.3595680
6.0697700 0.2185550 -0.2811390 0.3488480 -0.4128070
2.9583190 0.2914480 -0.2685180 0.0513940 0.7476890
1.4141220 0.2971380 0.0231300 -0.5596790 0.5425150
0.6533290 0.2360920 0.3566200 -0.3845810 -0.9777060
0.2866920 0.1314440 0.4184700 0.4389250 -0.0886030
Cu D
0.1150140 1.0000000
Cu D
8.4804000 1.0000000
Cu D
4.4553000 1.0000000
Cu D
0.0461400 1.0000000
Cu F
11.9463000 1.0000000
Cu F
5.0345000 1.0000000
Cu F
2.1217000 1.0000000
Cu F
0.7391000 1.0000000
Cu F
0.2574700 1.0000000
Cu G
9.5934000 1.0000000
Cu G
4.3083000 1.0000000
Cu G
1.7760000 1.0000000
Cu G
0.7321200 1.0000000
Cu H
8.5704000 1.0000000
Cu H
3.7909000 1.0000000
Cu H
1.6768100 1.0000000
end
basis "Zn_aug-cc-pwCVQZ-NR" SPHERICAL
Zn S
0.1785293E+08 2.106603E-06 -6.503871E-07 2.455424E-07 4.916948E-08 -1.379282E-07 -1.951222E-07 -2.631275E-07
2673038.0000000 1.638051E-05 -5.059606E-06 1.911263E-06 3.829348E-07 -1.098688E-06 -1.513488E-06 -1.954514E-06
608324.4000000 8.617178E-05 -2.660362E-05 1.004137E-05 2.010287E-06 -5.581627E-06 -7.991991E-06 -1.098059E-05
172317.6000000 0.0003640028 -0.0001125168 4.25171E-05 8.520784E-06 -2.469757E-05 -3.361493E-05 -4.252529E-05
56222.6900000 0.001325778 -0.0004098844 0.0001546957 3.096268E-05 -8.4997E-05 -0.0001233416 -0.0001728905
20299.8500000 0.004315394 -0.001340085 0.0005068054 0.000101604 -0.000297955 -0.0004000292 -0.0004940605
7918.8710000 0.01278917 -0.003996271 0.001509742 0.0003021322 -0.0008180999 -0.001206705 -0.001731281
3285.3400000 0.03459541 -0.01102397 0.004183744 0.0008393851 -0.002498043 -0.003298144 -0.003952778
1433.5240000 0.08423468 -0.02783658 0.01058425 0.00211904 -0.005630866 -0.008503531 -0.01260194
652.2889000 0.1769497 -0.0635220 0.02447935 0.004923291 -0.01501607 -0.01932075 -0.02205362
307.4360000 0.2947718 -0.1235647 0.04837945 0.009713665 -0.02479935 -0.0395118 -0.06268701
149.1466000 0.3286054 -0.1860330 0.07630985 0.01549413 -0.05092472 -0.06074193 -0.05878225
73.4510800 0.1837326 -0.1345412 0.05798021 0.0117057 -0.01923797 -0.05154698 -0.1200370
33.9256200 0.0284564 0.2026370 -0.1010517 -0.02068558 0.0248084 0.0906352 0.2236128
17.1894700 -0.001562471 0.5627948 -0.3950702 -0.08652477 0.3402582 0.3930253 0.4980742
8.6665950 0.001057694 0.3687315 -0.3534286 -0.07840824 0.1317501 0.5283548 1.1915800
3.9725050 -0.0004832147 0.05055865 0.3070109 0.07950591 -0.2092734 -1.4626110 -5.6490630
1.8946650 0.0001795943 -0.00028561 0.6935144 0.2182560 -1.2899700 -0.8366769 6.8434890
0.8593850 -7.198366E-05 0.001213965 0.3040583 0.1957366 0.9898685 2.6151680 -3.3201000
0.1952560 2.200105E-05 -0.0001706895 0.01003318 -0.3195337 1.4779600 -2.2413220 -0.2249601
0.0858540 -1.56551E-05 0.0001266229 -0.004007622 -0.5833695 -1.2347640 0.7597394 1.9021540
Zn S
0.0367810 1.0000000
Zn S
8.3276000 1.0000000
Zn S
3.4194000 1.0000000
Zn S
0.0157600 1.0000000
Zn P
52867.9300000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030
12511.7900000 0.0000940 -0.0000350 0.0000060 0.0000110 0.0000240 -0.0000360
4065.2860000 0.0005510 -0.0002060 0.0000380 0.0000670 0.0001590 -0.0001740
1557.5950000 0.0025110 -0.0009420 0.0001730 0.0002960 0.0006460 -0.0009530
663.2892000 0.0094700 -0.0035700 0.0006640 0.0011570 0.0027470 -0.0030470
304.1561000 0.0301690 -0.0115400 0.0021200 0.0036340 0.0079380 -0.0117360
147.3680000 0.0808550 -0.0316520 0.0059160 0.0103070 0.0246010 -0.0270160
74.4546900 0.1751390 -0.0712850 0.0131530 0.0224820 0.0485760 -0.0747980
38.7149300 0.2897160 -0.1232840 0.0233720 0.0410330 0.1006820 -0.0982370
20.5702200 0.3298490 -0.1476380 0.0272210 0.0464600 0.0984680 -0.2150840
11.0542500 0.2092940 -0.0444770 0.0083340 0.0181460 0.0862350 -0.0322140
5.8746610 0.0562590 0.2053650 -0.0488600 -0.0943640 -0.3793800 0.7563080
3.0529360 0.0050520 0.4100860 -0.0888940 -0.1601770 -0.4203930 0.7019320
1.5472250 0.0009970 0.3721450 -0.1036180 -0.1808950 -0.1825620 -1.8141870
0.7541510 0.0001870 0.1581180 0.0010510 0.0948260 1.1778870 0.2914540
0.2653490 0.0000510 0.0145400 0.3030640 0.6291530 0.0519740 1.2956230
0.1020670 -0.0000130 -0.0016080 0.5427240 0.4083180 -0.7444770 -1.0670890
Zn P
0.0387550 1.0000000
Zn P
12.5357000 1.0000000
Zn P
3.4227000 1.0000000
Zn P
0.0147200 1.0000000
Zn D
639.7806000 0.0002080 -0.0002900 -0.0003170 0.0004520
192.6742000 0.0019540 -0.0027380 -0.0030560 0.0038790
74.8436800 0.0107110 -0.0151110 -0.0167530 0.0235700
32.8604800 0.0390570 -0.0556430 -0.0627120 0.0825260
15.3935300 0.1048480 -0.1558640 -0.1879800 0.2972800
7.5255120 0.2045690 -0.3034890 -0.3720840 0.4368320
3.7154290 0.2852080 -0.3062760 -0.0234390 -0.6042900
1.8064590 0.3014460 0.0333950 0.6054700 -0.6746050
0.8529730 0.2462280 0.4000750 0.3230630 0.9387020
0.3847800 0.1390160 0.3899720 -0.4713720 0.2779680
Zn D
0.1593370 1.0000000
Zn D
9.2094000 1.0000000
Zn D
5.2262000 1.0000000
Zn D
0.0659800 1.0000000
Zn F
13.2355000 1.0000000
Zn F
5.6706000 1.0000000
Zn F
2.4295000 1.0000000
Zn F
0.8530000 1.0000000
Zn F
0.2994900 1.0000000
Zn G
10.7902000 1.0000000
Zn G
4.9368000 1.0000000
Zn G
2.0693000 1.0000000
Zn G
0.8673600 1.0000000
Zn H
9.6086000 1.0000000
Zn H
4.4136000 1.0000000
Zn H
2.0273400 1.0000000
end
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