mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 22:43:38 +01:00
435 lines
13 KiB
Plaintext
435 lines
13 KiB
Plaintext
|
!----------------------------------------------------------------------
|
||
|
|
! Basis Set Exchange
|
||
|
|
! Version 2.1.0+44.g1191679.dirty
|
||
|
|
! https://www.basissetexchange.org
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
! Basis set: d-aug-cc-pVTZ
|
||
|
|
! Description: VTZ2PD Valence Triple Zeta + Polarization + Diffuse
|
||
|
|
! Role: orbital
|
||
|
|
! Version: 0 (Data from the original Basis Set Exchange)
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
$DATA
|
||
|
|
|
||
|
|
HYDROGEN
|
||
|
|
S 5
|
||
|
|
1 33.8700000 0.0060680
|
||
|
|
2 5.0950000 0.0453080
|
||
|
|
3 1.1590000 0.2028220
|
||
|
|
4 0.3258000 0.5039030
|
||
|
|
5 0.1027000 0.3834210
|
||
|
|
S 1
|
||
|
|
1 0.3258000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1027000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0252600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.00621 1.000000
|
||
|
|
P 1
|
||
|
|
1 1.4070000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3880000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1020000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0268 1.000000
|
||
|
|
D 1
|
||
|
|
1 1.0570000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2470000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0577 1.000000
|
||
|
|
|
||
|
|
HELIUM
|
||
|
|
S 6
|
||
|
|
1 234.0000000 0.0025870
|
||
|
|
2 35.1600000 0.0195330
|
||
|
|
3 7.9890000 0.0909980
|
||
|
|
4 2.2120000 0.2720500
|
||
|
|
5 0.6669000 0.4780650
|
||
|
|
6 0.2089000 0.3077370
|
||
|
|
S 1
|
||
|
|
1 0.6669000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2089000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0513800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0126 1.000000
|
||
|
|
P 1
|
||
|
|
1 3.0440000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.7580000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1993000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0524 1.000000
|
||
|
|
D 1
|
||
|
|
1 1.9650000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4592000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1070 1.000000
|
||
|
|
|
||
|
|
BORON
|
||
|
|
S 10
|
||
|
|
1 5473.0000000 0.0005550
|
||
|
|
2 820.9000000 0.0042910
|
||
|
|
3 186.8000000 0.0219490
|
||
|
|
4 52.8300000 0.0844410
|
||
|
|
5 17.0800000 0.2385570
|
||
|
|
6 5.9990000 0.4350720
|
||
|
|
7 2.2080000 0.3419550
|
||
|
|
8 0.5879000 0.0368560
|
||
|
|
9 0.2415000 -0.0095450
|
||
|
|
10 0.0861000 0.0023680
|
||
|
|
S 10
|
||
|
|
1 5473.0000000 -0.0001120
|
||
|
|
2 820.9000000 -0.0008680
|
||
|
|
3 186.8000000 -0.0044840
|
||
|
|
4 52.8300000 -0.0176830
|
||
|
|
5 17.0800000 -0.0536390
|
||
|
|
6 5.9990000 -0.1190050
|
||
|
|
7 2.2080000 -0.1658240
|
||
|
|
8 0.5879000 0.1201070
|
||
|
|
9 0.2415000 0.5959810
|
||
|
|
10 0.0861000 0.4110210
|
||
|
|
S 1
|
||
|
|
1 0.5879000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0861000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0291400 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.00986 1.000000
|
||
|
|
P 5
|
||
|
|
1 12.0500000 0.0131180
|
||
|
|
2 2.6130000 0.0798960
|
||
|
|
3 0.7475000 0.2772750
|
||
|
|
4 0.2385000 0.5042700
|
||
|
|
5 0.0769800 0.3536800
|
||
|
|
P 1
|
||
|
|
1 0.2385000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0769800 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0209600 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.00571 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.6610000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1990000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0604000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0183 1.000000
|
||
|
|
F 1
|
||
|
|
1 0.4900000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1630000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0542 1.000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 10
|
||
|
|
1 8236.0000000 0.0005310
|
||
|
|
2 1235.0000000 0.0041080
|
||
|
|
3 280.8000000 0.0210870
|
||
|
|
4 79.2700000 0.0818530
|
||
|
|
5 25.5900000 0.2348170
|
||
|
|
6 8.9970000 0.4344010
|
||
|
|
7 3.3190000 0.3461290
|
||
|
|
8 0.9059000 0.0393780
|
||
|
|
9 0.3643000 -0.0089830
|
||
|
|
10 0.1285000 0.0023850
|
||
|
|
S 10
|
||
|
|
1 8236.0000000 -0.0001130
|
||
|
|
2 1235.0000000 -0.0008780
|
||
|
|
3 280.8000000 -0.0045400
|
||
|
|
4 79.2700000 -0.0181330
|
||
|
|
5 25.5900000 -0.0557600
|
||
|
|
6 8.9970000 -0.1268950
|
||
|
|
7 3.3190000 -0.1703520
|
||
|
|
8 0.9059000 0.1403820
|
||
|
|
9 0.3643000 0.5986840
|
||
|
|
10 0.1285000 0.3953890
|
||
|
|
S 1
|
||
|
|
1 0.9059000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1285000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0440200 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0151 1.000000
|
||
|
|
P 5
|
||
|
|
1 18.7100000 0.0140310
|
||
|
|
2 4.1330000 0.0868660
|
||
|
|
3 1.2000000 0.2902160
|
||
|
|
4 0.3827000 0.5010080
|
||
|
|
5 0.1209000 0.3434060
|
||
|
|
P 1
|
||
|
|
1 0.3827000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1209000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0356900 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0105 1.000000
|
||
|
|
D 1
|
||
|
|
1 1.0970000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3180000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1000000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0314 1.000000
|
||
|
|
F 1
|
||
|
|
1 0.7610000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2680000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.0944 1.000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 10
|
||
|
|
1 11420.0000000 0.0005230
|
||
|
|
2 1712.0000000 0.0040450
|
||
|
|
3 389.3000000 0.0207750
|
||
|
|
4 110.0000000 0.0807270
|
||
|
|
5 35.5700000 0.2330740
|
||
|
|
6 12.5400000 0.4335010
|
||
|
|
7 4.6440000 0.3474720
|
||
|
|
8 1.2930000 0.0412620
|
||
|
|
9 0.5118000 -0.0085080
|
||
|
|
10 0.1787000 0.0023840
|
||
|
|
S 10
|
||
|
|
1 11420.0000000 -0.0001150
|
||
|
|
2 1712.0000000 -0.0008950
|
||
|
|
3 389.3000000 -0.0046240
|
||
|
|
4 110.0000000 -0.0185280
|
||
|
|
5 35.5700000 -0.0573390
|
||
|
|
6 12.5400000 -0.1320760
|
||
|
|
7 4.6440000 -0.1725100
|
||
|
|
8 1.2930000 0.1518140
|
||
|
|
9 0.5118000 0.5999440
|
||
|
|
10 0.1787000 0.3874620
|
||
|
|
S 1
|
||
|
|
1 1.2930000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1787000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0576000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0186 1.000000
|
||
|
|
P 5
|
||
|
|
1 26.6300000 0.0146700
|
||
|
|
2 5.9480000 0.0917640
|
||
|
|
3 1.7420000 0.2986830
|
||
|
|
4 0.5550000 0.4984870
|
||
|
|
5 0.1725000 0.3370230
|
||
|
|
P 1
|
||
|
|
1 0.5550000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1725000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0491000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0140 1.000000
|
||
|
|
D 1
|
||
|
|
1 1.6540000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.4690000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1510000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0486 1.000000
|
||
|
|
F 1
|
||
|
|
1 1.0930000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3640000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1210 1.000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 10
|
||
|
|
1 15330.0000000 0.0005080
|
||
|
|
2 2299.0000000 0.0039290
|
||
|
|
3 522.4000000 0.0202430
|
||
|
|
4 147.3000000 0.0791810
|
||
|
|
5 47.5500000 0.2306870
|
||
|
|
6 16.7600000 0.4331180
|
||
|
|
7 6.2070000 0.3502600
|
||
|
|
8 1.7520000 0.0427280
|
||
|
|
9 0.6882000 -0.0081540
|
||
|
|
10 0.2384000 0.0023810
|
||
|
|
S 10
|
||
|
|
1 15330.0000000 -0.0001150
|
||
|
|
2 2299.0000000 -0.0008950
|
||
|
|
3 522.4000000 -0.0046360
|
||
|
|
4 147.3000000 -0.0187240
|
||
|
|
5 47.5500000 -0.0584630
|
||
|
|
6 16.7600000 -0.1364630
|
||
|
|
7 6.2070000 -0.1757400
|
||
|
|
8 1.7520000 0.1609340
|
||
|
|
9 0.6882000 0.6034180
|
||
|
|
10 0.2384000 0.3787650
|
||
|
|
S 1
|
||
|
|
1 1.7520000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.2384000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0737600 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0228 1.000000
|
||
|
|
P 5
|
||
|
|
1 34.4600000 0.0159280
|
||
|
|
2 7.7490000 0.0997400
|
||
|
|
3 2.2800000 0.3104920
|
||
|
|
4 0.7156000 0.4910260
|
||
|
|
5 0.2140000 0.3363370
|
||
|
|
P 1
|
||
|
|
1 0.7156000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2140000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0597400 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0167 1.000000
|
||
|
|
D 1
|
||
|
|
1 2.3140000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.6450000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2140000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0710 1.000000
|
||
|
|
F 1
|
||
|
|
1 1.4280000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5000000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.1750 1.000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 10
|
||
|
|
1 19500.0000000 0.0005070
|
||
|
|
2 2923.0000000 0.0039230
|
||
|
|
3 664.5000000 0.0202000
|
||
|
|
4 187.5000000 0.0790100
|
||
|
|
5 60.6200000 0.2304390
|
||
|
|
6 21.4200000 0.4328720
|
||
|
|
7 7.9500000 0.3499640
|
||
|
|
8 2.2570000 0.0432330
|
||
|
|
9 0.8815000 -0.0078920
|
||
|
|
10 0.3041000 0.0023840
|
||
|
|
S 10
|
||
|
|
1 19500.0000000 -0.0001170
|
||
|
|
2 2923.0000000 -0.0009120
|
||
|
|
3 664.5000000 -0.0047170
|
||
|
|
4 187.5000000 -0.0190860
|
||
|
|
5 60.6200000 -0.0596550
|
||
|
|
6 21.4200000 -0.1400100
|
||
|
|
7 7.9500000 -0.1767820
|
||
|
|
8 2.2570000 0.1716250
|
||
|
|
9 0.8815000 0.6050430
|
||
|
|
10 0.3041000 0.3695120
|
||
|
|
S 1
|
||
|
|
1 2.2570000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3041000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0915800 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0276 1.000000
|
||
|
|
P 5
|
||
|
|
1 43.8800000 0.0166650
|
||
|
|
2 9.9260000 0.1044720
|
||
|
|
3 2.9300000 0.3172600
|
||
|
|
4 0.9132000 0.4873430
|
||
|
|
5 0.2672000 0.3346040
|
||
|
|
P 1
|
||
|
|
1 0.9132000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.2672000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0736100 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0203 1.000000
|
||
|
|
D 1
|
||
|
|
1 3.1070000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8550000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2920000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.0997 1.000000
|
||
|
|
F 1
|
||
|
|
1 1.9170000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7240000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2730 1.000000
|
||
|
|
|
||
|
|
NEON
|
||
|
|
S 10
|
||
|
|
1 24350.0000000 0.0005020
|
||
|
|
2 3650.0000000 0.0038810
|
||
|
|
3 829.6000000 0.0199970
|
||
|
|
4 234.0000000 0.0784180
|
||
|
|
5 75.6100000 0.2296760
|
||
|
|
6 26.7300000 0.4327220
|
||
|
|
7 9.9270000 0.3506420
|
||
|
|
8 2.8360000 0.0439110
|
||
|
|
9 1.1020000 -0.0076450
|
||
|
|
10 0.3782000 0.0023750
|
||
|
|
S 10
|
||
|
|
1 24350.0000000 -0.0001180
|
||
|
|
2 3650.0000000 -0.0009150
|
||
|
|
3 829.6000000 -0.0047370
|
||
|
|
4 234.0000000 -0.0192330
|
||
|
|
5 75.6100000 -0.0603690
|
||
|
|
6 26.7300000 -0.1425080
|
||
|
|
7 9.9270000 -0.1777100
|
||
|
|
8 2.8360000 0.1773520
|
||
|
|
9 1.1020000 0.6058360
|
||
|
|
10 0.3782000 0.3651090
|
||
|
|
S 1
|
||
|
|
1 2.8360000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.3782000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1133000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0339 1.000000
|
||
|
|
P 5
|
||
|
|
1 54.7000000 0.0171510
|
||
|
|
2 12.4300000 0.1076560
|
||
|
|
3 3.6790000 0.3216810
|
||
|
|
4 1.1430000 0.4852320
|
||
|
|
5 0.3300000 0.3325840
|
||
|
|
P 1
|
||
|
|
1 1.1430000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.3300000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0917500 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0255 1.000000
|
||
|
|
D 1
|
||
|
|
1 4.0140000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0960000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3860000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1360 1.000000
|
||
|
|
F 1
|
||
|
|
1 2.5440000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 1.0840000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.4620 1.000000
|
||
|
|
$END
|