!---------------------------------------------------------------------- ! 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