%BASIS "aug-cc-pVTZ" CARTESIAN basis:( %Elements References %-------- ---------- % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). % He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). %Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) %Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). %Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). %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, % 6769 (1992). %Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). % % % BASIS SET: (5s,2p,1d) -> [3s,2p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) hydrogen: "aug-cc-pVTZ": [ (type: [am = s] {exp coef:0} = { 33.870000000 0.60680000000E-02 5.0950000000 0.45308000000E-01 1.1590000000 0.20282200000 }) (type: [am = s] {exp coef:0} = { 0.32580000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.10270000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.25260000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 1.4070000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.38800000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.10200000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.0570000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.24700000000 1.0000000000 }) ] % % BASIS SET: (6s,2p,1d) -> [3s,2p,1d] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d) helium: "aug-cc-pVTZ": [ (type: [am = s] {exp coef:0} = { 234.00000000 0.25870000000E-02 35.160000000 0.19533000000E-01 7.9890000000 0.90998000000E-01 2.2120000000 0.27205000000 }) (type: [am = s] {exp coef:0} = { 0.66690000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.20890000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.51380000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 3.0440000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.75800000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.19930000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.9650000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.45920000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) boron: "aug-cc-pVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 5473.0000000 0.55500000000E-03 -0.11200000000E-03 820.90000000 0.42910000000E-02 -0.86800000000E-03 186.80000000 0.21949000000E-01 -0.44840000000E-02 52.830000000 0.84441000000E-01 -0.17683000000E-01 17.080000000 0.23855700000 -0.53639000000E-01 5.9990000000 0.43507200000 -0.11900500000 2.2080000000 0.34195500000 -0.16582400000 0.24150000000 -0.95450000000E-02 0.59598100000 }) (type: [am = s] {exp coef:0} = { 0.58790000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.86100000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.29140000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 12.050000000 0.13118000000E-01 2.6130000000 0.79896000000E-01 0.74750000000 0.27727500000 }) (type: [am = p] {exp coef:0} = { 0.23850000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.76980000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.20960000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.66100000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.19900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.60400000000E-01 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.49000000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.16300000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) carbon: "aug-cc-pVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 8236.0000000 0.53100000000E-03 -0.11300000000E-03 1235.0000000 0.41080000000E-02 -0.87800000000E-03 280.80000000 0.21087000000E-01 -0.45400000000E-02 79.270000000 0.81853000000E-01 -0.18133000000E-01 25.590000000 0.23481700000 -0.55760000000E-01 8.9970000000 0.43440100000 -0.12689500000 3.3190000000 0.34612900000 -0.17035200000 0.36430000000 -0.89830000000E-02 0.59868400000 }) (type: [am = s] {exp coef:0} = { 0.90590000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.12850000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.44020000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 18.710000000 0.14031000000E-01 4.1330000000 0.86866000000E-01 1.2000000000 0.29021600000 }) (type: [am = p] {exp coef:0} = { 0.38270000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.12090000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.35690000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.0970000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.31800000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.10000000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.76100000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.26800000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) nitrogen: "aug-cc-pVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 11420.000000 0.52300000000E-03 -0.11500000000E-03 1712.0000000 0.40450000000E-02 -0.89500000000E-03 389.30000000 0.20775000000E-01 -0.46240000000E-02 110.00000000 0.80727000000E-01 -0.18528000000E-01 35.570000000 0.23307400000 -0.57339000000E-01 12.540000000 0.43350100000 -0.13207600000 4.6440000000 0.34747200000 -0.17251000000 0.51180000000 -0.85080000000E-02 0.59994400000 }) (type: [am = s] {exp coef:0} = { 1.2930000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.17870000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.57600000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 26.630000000 0.14670000000E-01 5.9480000000 0.91764000000E-01 1.7420000000 0.29868300000 }) (type: [am = p] {exp coef:0} = { 0.55500000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.17250000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.49100000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.6540000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.46900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.15100000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.0930000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.36400000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) oxygen: "aug-cc-pVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 15330.000000 0.50800000000E-03 -0.11500000000E-03 2299.0000000 0.39290000000E-02 -0.89500000000E-03 522.40000000 0.20243000000E-01 -0.46360000000E-02 147.30000000 0.79181000000E-01 -0.18724000000E-01 47.550000000 0.23068700000 -0.58463000000E-01 16.760000000 0.43311800000 -0.13646300000 6.2070000000 0.35026000000 -0.17574000000 0.68820000000 -0.81540000000E-02 0.60341800000 }) (type: [am = s] {exp coef:0} = { 1.7520000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.23840000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.73760000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 34.460000000 0.15928000000E-01 7.7490000000 0.99740000000E-01 2.2800000000 0.31049200000 }) (type: [am = p] {exp coef:0} = { 0.71560000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.21400000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.59740000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 2.3140000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.64500000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.21400000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.4280000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.50000000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) fluorine: "aug-cc-pVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 19500.000000 0.50700000000E-03 -0.11700000000E-03 2923.0000000 0.39230000000E-02 -0.91200000000E-03 664.50000000 0.20200000000E-01 -0.47170000000E-02 187.50000000 0.79010000000E-01 -0.19086000000E-01 60.620000000 0.23043900000 -0.59655000000E-01 21.420000000 0.43287200000 -0.14001000000 7.9500000000 0.34996400000 -0.17678200000 0.88150000000 -0.78920000000E-02 0.60504300000 }) (type: [am = s] {exp coef:0} = { 2.2570000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.30410000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.91580000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 43.880000000 0.16665000000E-01 9.9260000000 0.10447200000 2.9300000000 0.31726000000 }) (type: [am = p] {exp coef:0} = { 0.91320000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.26720000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.73610000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 3.1070000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.85500000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.29200000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.9170000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.72400000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) neon: "aug-cc-pVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 24350.000000 0.50200000000E-03 -0.11800000000E-03 3650.0000000 0.38810000000E-02 -0.91500000000E-03 829.60000000 0.19997000000E-01 -0.47370000000E-02 234.00000000 0.78418000000E-01 -0.19233000000E-01 75.610000000 0.22967600000 -0.60369000000E-01 26.730000000 0.43272200000 -0.14250800000 9.9270000000 0.35064200000 -0.17771000000 1.1020000000 -0.76450000000E-02 0.60583600000 }) (type: [am = s] {exp coef:0} = { 2.8360000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.37820000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.11330000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 54.700000000 0.17151000000E-01 12.430000000 0.10765600000 3.6790000000 0.32168100000 }) (type: [am = p] {exp coef:0} = { 1.1430000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.33000000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.91750000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 4.0140000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.0960000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.38600000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 2.5440000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.0840000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) aluminum: "aug-cc-pVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 205500.00000 0.67883600000E-04 -0.17637700000E-04 0.40731500000E-05 30780.000000 0.52714900000E-03 -0.13719500000E-03 0.31656600000E-04 7006.0000000 0.27620300000E-02 -0.71891000000E-03 0.16611600000E-03 1985.0000000 0.11472800000E-01 -0.30114600000E-02 0.69499200000E-03 649.10000000 0.39818800000E-01 -0.10601400000E-01 0.24551100000E-02 235.00000000 0.11504000000 -0.32134500000E-01 0.74459800000E-02 91.620000000 0.26088700000 -0.80315600000E-01 0.18825300000E-01 37.670000000 0.39638600000 -0.15679400000 0.37277200000E-01 15.910000000 0.28459700000 -0.16837600000 0.41949600000E-01 5.8500000000 0.44458300000E-01 0.12687900000 -0.35437500000E-01 2.5420000000 -0.48983800000E-02 0.56149400000 -0.17513200000 1.0570000000 0.26125300000E-02 0.43661300000 -0.27620300000 0.14550000000 0.72206800000E-03 -0.11456300000E-01 0.65280900000 }) (type: [am = s] {exp coef:0} = { 0.29310000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.56500000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.22100000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 444.40000000 0.16278600000E-02 -0.28634100000E-03 105.10000000 0.13068700000E-01 -0.24230800000E-02 33.470000000 0.61234100000E-01 -0.10865800000E-01 12.330000000 0.18787000000 -0.36430700000E-01 4.8690000000 0.36045200000 -0.64107400000E-01 1.9610000000 0.40845400000 -0.97223900000E-01 0.18880000000 0.97651400000E-02 0.50344800000 }) (type: [am = p] {exp coef:0} = { 0.78340000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.55570000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.14600000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.10900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.33300000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.35600000000E-01 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.24400000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.85800000000E-01 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) silicon: "aug-cc-pVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 254900.00000 0.62510100000E-04 -0.16637000000E-04 0.42625700000E-05 38190.000000 0.48555300000E-03 -0.12931000000E-03 0.33106200000E-04 8690.0000000 0.25451600000E-02 -0.67882800000E-03 0.17401500000E-03 2462.0000000 0.10586600000E-01 -0.28411700000E-02 0.72757400000E-03 804.80000000 0.36878700000E-01 -0.10055100000E-01 0.25833300000E-02 291.30000000 0.10747900000 -0.30577400000E-01 0.78635400000E-02 113.60000000 0.24793600000 -0.77725600000E-01 0.20215500000E-01 46.750000000 0.39092700000 -0.15423600000 0.40732000000E-01 19.820000000 0.30202600000 -0.18036800000 0.49935800000E-01 7.7080000000 0.55923600000E-01 0.79821800000E-01 -0.24939600000E-01 3.3400000000 -0.40240600000E-02 0.54744100000 -0.19035000000 1.4020000000 0.25803000000E-02 0.48011900000 -0.31835000000 0.20700000000 0.60793000000E-03 -0.10699600000E-01 0.68118000000 }) (type: [am = s] {exp coef:0} = { 0.43870000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.79440000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.33000000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 481.50000000 0.19204500000E-02 -0.40522000000E-03 113.90000000 0.15355200000E-01 -0.33589600000E-02 36.230000000 0.71399100000E-01 -0.15286000000E-01 13.340000000 0.21305200000 -0.48921800000E-01 5.2520000000 0.39035400000 -0.85500800000E-01 2.1200000000 0.39372100000 -0.11213700000 0.25280000000 0.39563000000E-02 0.55191900000 }) (type: [am = p] {exp coef:0} = { 0.85610000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.78890000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.23700000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.15900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.48100000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.55600000000E-01 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.33600000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.12500000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) phosphorus: "aug-cc-pVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 312400.00000 0.57696000000E-04 -0.15670900000E-04 0.43063100000E-05 46800.000000 0.44829600000E-03 -0.12172400000E-03 0.33419400000E-04 10650.000000 0.23493900000E-02 -0.63967200000E-03 0.17588500000E-03 3018.0000000 0.97826500000E-02 -0.26742600000E-02 0.73434000000E-03 986.80000000 0.34146700000E-01 -0.94983100000E-02 0.26177500000E-02 357.40000000 0.10020400000 -0.28934900000E-01 0.79785200000E-02 139.60000000 0.23437200000 -0.74512100000E-01 0.20794000000E-01 57.630000000 0.38243400000 -0.14993800000 0.42444600000E-01 24.600000000 0.31808800000 -0.18946700000 0.56343600000E-01 10.120000000 0.70778800000E-01 0.36327000000E-01 -0.12735800000E-01 4.2830000000 -0.18179900000E-02 0.52881600000 -0.19649500000 1.8050000000 0.21618000000E-02 0.51911500000 -0.35355500000 0.27820000000 0.43229700000E-03 -0.92569500000E-02 0.70091200000 }) (type: [am = s] {exp coef:0} = { 0.61580000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.10550000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.40900000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 504.90000000 0.23372800000E-02 -0.55523600000E-03 119.40000000 0.18541000000E-01 -0.44591300000E-02 37.960000000 0.84969300000E-01 -0.20635000000E-01 13.950000000 0.24461500000 -0.61769400000E-01 5.4570000000 0.42276600000 -0.10892400000 2.1770000000 0.36843900000 -0.10559900000 0.28770000000 -0.37900500000E-02 0.57698100000 }) (type: [am = p] {exp coef:0} = { 0.80100000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.97140000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.30700000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.21600000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.65200000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.77500000000E-01 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.45200000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.16500000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) sulfur: "aug-cc-pVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 374100.00000 0.54214000000E-04 -0.14983700000E-04 0.43506600000E-05 56050.000000 0.42085500000E-03 -0.11619800000E-03 0.33714000000E-04 12760.000000 0.22069800000E-02 -0.61158300000E-03 0.17767400000E-03 3615.0000000 0.91925800000E-02 -0.25537000000E-02 0.74111600000E-03 1183.0000000 0.32112300000E-01 -0.90870800000E-02 0.26459100000E-02 428.80000000 0.94668300000E-01 -0.27704500000E-01 0.80748700000E-02 167.80000000 0.22363000000 -0.72002000000E-01 0.21227600000E-01 69.470000000 0.37439300000 -0.14643900000 0.43832300000E-01 29.840000000 0.32910800000 -0.19515000000 0.61271600000E-01 12.720000000 0.84703800000E-01 0.81919300000E-02 -0.36151000000E-02 5.2440000000 0.44085100000E-03 0.51660100000 -0.20451000000 2.2190000000 0.16482700000E-02 0.54217800000 -0.38187100000 0.34900000000 0.30130600000E-03 -0.91807200000E-02 0.71414700000 }) (type: [am = s] {exp coef:0} = { 0.77670000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.13220000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.49700000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 574.40000000 0.24226400000E-02 -0.62010200000E-03 135.80000000 0.19279600000E-01 -0.49388200000E-02 43.190000000 0.88540100000E-01 -0.23264700000E-01 15.870000000 0.25465400000 -0.68519500000E-01 6.2080000000 0.43398400000 -0.12389600000 2.4830000000 0.35495300000 -0.96949900000E-01 0.32290000000 -0.50297700000E-02 0.56939400000 }) (type: [am = p] {exp coef:0} = { 0.86880000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.10980000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.35100000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.26900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.81900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.10100000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.55700000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.21800000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) chlorine: "aug-cc-pVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 456100.00000 0.49297000000E-04 -0.13830400000E-04 0.41854600000E-05 68330.000000 0.38302900000E-03 -0.10727900000E-03 0.32439500000E-04 15550.000000 0.20085400000E-02 -0.56508300000E-03 0.17110500000E-03 4405.0000000 0.83855800000E-02 -0.23613500000E-02 0.71417600000E-03 1439.0000000 0.29470300000E-01 -0.84588600000E-02 0.25670500000E-02 520.40000000 0.87832500000E-01 -0.25963800000E-01 0.78855200000E-02 203.10000000 0.21147300000 -0.68636200000E-01 0.21086700000E-01 83.960000000 0.36536400000 -0.14187400000 0.44226400000E-01 36.200000000 0.34088400000 -0.19931900000 0.65167000000E-01 15.830000000 0.10213300000 -0.19566200000E-01 0.60301200000E-02 6.3340000000 0.31167500000E-02 0.49974100000 -0.20649500000 2.6940000000 0.10575100000E-02 0.56373600000 -0.40587100000 0.43130000000 0.15613600000E-03 -0.83509100000E-02 0.72566100000 }) (type: [am = s] {exp coef:0} = { 0.97680000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.16250000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.59100000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 663.30000000 0.24044800000E-02 -0.65214500000E-03 156.80000000 0.19214800000E-01 -0.51944500000E-02 49.980000000 0.88509700000E-01 -0.24693800000E-01 18.420000000 0.25602000000 -0.72816700000E-01 7.2400000000 0.43692700000 -0.13403000000 2.9220000000 0.35033400000 -0.94774200000E-01 0.38180000000 -0.45842300000E-02 0.56466700000 }) (type: [am = p] {exp coef:0} = { 1.0220000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.13010000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.41900000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.0460000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.34400000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.13500000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.70600000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.31200000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) argon: "aug-cc-pVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 545000.00000 0.45582800000E-04 -0.12955100000E-04 0.40499000000E-05 81640.000000 0.35410800000E-03 -0.10042800000E-03 0.31369100000E-04 18580.000000 0.18579700000E-02 -0.52958300000E-03 0.16564600000E-03 5261.0000000 0.77685100000E-02 -0.22139600000E-02 0.69166200000E-03 1717.0000000 0.27423200000E-01 -0.79684500000E-02 0.24979000000E-02 619.90000000 0.82383600000E-01 -0.24580300000E-01 0.77107400000E-02 241.60000000 0.20123000000 -0.65779800000E-01 0.20871400000E-01 99.790000000 0.35678100000 -0.13794200000 0.44396500000E-01 43.150000000 0.34956300000 -0.20163000000 0.68022400000E-01 19.140000000 0.11826600000 -0.41283400000E-01 0.14135000000E-01 7.4880000000 0.56019000000E-02 0.48468000000 -0.20748900000 3.2050000000 0.48347300000E-03 0.57922400000 -0.42504500000 0.52040000000 0.29202500000E-04 -0.72755300000E-02 0.73362700000 }) (type: [am = s] {exp coef:0} = { 1.1960000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.19540000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.68500000000E-01 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 761.80000000 0.23697600000E-02 -0.66721100000E-03 180.20000000 0.19019900000E-01 -0.53271700000E-02 57.500000000 0.88080700000E-01 -0.25549400000E-01 21.240000000 0.25637700000 -0.75719700000E-01 8.3880000000 0.43871100000 -0.14113300000 3.4160000000 0.34756900000 -0.93276800000E-01 0.45230000000 -0.52388200000E-02 0.56245000000 }) (type: [am = p] {exp coef:0} = { 1.2060000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.15450000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.48700000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.41000000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.2540000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.16900000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.89000000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.40600000000 1.0000000000 }) ] % % BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) gallium: "aug-cc-pVTZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 6558157.3000 0.80000000000E-05 -0.25000000000E-05 0.90000000000E-06 0.20000000000E-06 982025.34000 0.62200000000E-04 -0.19300000000E-04 0.74000000000E-05 0.17000000000E-05 223467.69000 0.32700000000E-03 -0.10140000000E-03 0.38700000000E-04 0.90000000000E-05 63288.291000 0.13794000000E-02 -0.42810000000E-03 0.16330000000E-03 0.38000000000E-04 20642.940000 0.49993000000E-02 -0.15582000000E-02 0.59440000000E-03 0.13820000000E-03 7450.5224000 0.16060500000E-01 -0.50469000000E-02 0.19292000000E-02 0.44890000000E-03 2905.0744000 0.46012400000E-01 -0.14805600000E-01 0.56689000000E-02 0.13188000000E-02 1204.2100000 0.11522240000 -0.38948200000E-01 0.15028200000E-01 0.35016000000E-02 524.30454000 0.23739210000 -0.89683200000E-01 0.35022200000E-01 0.81673000000E-02 237.46563000 0.35319890000 -0.16640760000 0.67113500000E-01 0.15733800000E-01 110.57866000 0.29155000000 -0.20040100000 0.85015600000E-01 0.20028400000E-01 51.374624000 0.81212900000E-01 0.11494300000E-01 -0.47212000000E-02 -0.10136000000E-02 24.440846000 0.76550000000E-03 0.49581340000 -0.30167370000 -0.75016200000E-01 11.768591000 0.16124000000E-02 0.52955500000 -0.48254890000 -0.12579800000 5.3421190000 -0.75300000000E-03 0.11101850000 0.89169500000E-01 0.30085700000E-01 2.4950360000 0.31340000000E-03 -0.70000000000E-03 0.72878300000 0.24881690000 1.0987730000 -0.13060000000E-03 0.22283000000E-02 0.42885420000 0.28437060000 0.26018000000 0.51300000000E-04 -0.50140000000E-03 0.20724900000E-01 -0.31105940000 }) (type: [am = s] {exp coef:0} = { 0.12707900000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.54408000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.14398000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 8050.1674000 0.31690000000E-03 -0.12030000000E-03 0.20000000000E-04 1907.5361000 0.27648000000E-02 -0.10492000000E-02 0.16890000000E-03 618.62746000 0.15120400000E-01 -0.58102000000E-02 0.96680000000E-03 235.32417000 0.59958300000E-01 -0.23434500000E-01 0.37797000000E-02 98.899646000 0.17331200000 -0.70827000000E-01 0.11908200000E-01 44.248215000 0.34108200000 -0.14655110000 0.23569300000E-01 20.617429000 0.38969670000 -0.17696600000 0.31423300000E-01 9.7805160000 0.18398170000 0.36382100000E-01 -0.13618800000E-01 4.4412380000 0.21889600000E-01 0.42328480000 -0.73400300000E-01 1.9640450000 0.11608000000E-02 0.49525860000 -0.12647850000 0.83357800000 0.27350000000E-03 0.17974280000 0.15857900000E-01 }) (type: [am = p] {exp coef:0} = { 0.19344500000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.56117000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.19300000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 244.14741000 0.20270000000E-02 73.067595000 0.16508800000E-01 27.592081000 0.70382300000E-01 11.546518000 0.19114300000 5.0486280000 0.32540920000 2.1784650000 0.36781990000 0.90025300000 0.27446850000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.33732700000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.11690000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.38700000000E-01 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.28810000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.98000000000E-01 1.0000000000 }) ] % % BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) germanium: "aug-cc-pVTZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 7447966.8000 0.74000000000E-05 -0.23000000000E-05 0.90000000000E-06 -0.20000000000E-06 1115318.2000 0.57400000000E-04 -0.17900000000E-04 0.69000000000E-05 -0.18000000000E-05 253842.65000 0.30190000000E-03 -0.94000000000E-04 0.36200000000E-04 -0.93000000000E-05 71915.285000 0.12733000000E-02 -0.39640000000E-03 0.15280000000E-03 -0.39200000000E-04 23470.181000 0.46123000000E-02 -0.14425000000E-02 0.55630000000E-03 -0.14260000000E-03 8477.4918000 0.14821400000E-01 -0.46675000000E-02 0.18018000000E-02 -0.46210000000E-03 3308.3908000 0.42553600000E-01 -0.13715300000E-01 0.53085000000E-02 -0.13614000000E-02 1372.6054000 0.10730550000 -0.36179700000E-01 0.14087700000E-01 -0.36175000000E-02 598.22007000 0.22451780000 -0.84167900000E-01 0.33201300000E-01 -0.85359000000E-02 271.38602000 0.34531310000 -0.15887670000 0.64462100000E-01 -0.16650600000E-01 126.97795000 0.30452610000 -0.20338070000 0.86954000000E-01 -0.22591100000E-01 60.222065000 0.99067000000E-01 -0.25141000000E-01 0.11874500000E-01 -0.32147000000E-02 28.018582000 0.41317000000E-02 0.45751520000 -0.27245340000 0.74499800000E-01 13.517522000 0.10347000000E-02 0.55719390000 -0.50014520000 0.14403330000 6.3094060000 -0.48560000000E-03 0.13970550000 0.10855400000E-01 -0.80815000000E-02 2.9045340000 0.18050000000E-03 0.22645000000E-02 0.72164690000 -0.27041630000 1.2875560000 -0.91200000000E-04 0.20927000000E-02 0.48052130000 -0.34016070000 0.16773200000 -0.26600000000E-04 0.32810000000E-03 -0.10229700000E-01 0.61906570000 }) (type: [am = s] {exp coef:0} = { 0.33655200000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.71069000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.27370000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 6979.5982000 0.45690000000E-03 -0.17560000000E-03 0.34800000000E-04 1654.1648000 0.39562000000E-02 -0.15305000000E-02 0.30140000000E-03 536.02865000 0.21314300000E-01 -0.83145000000E-02 0.16487000000E-02 203.53713000 0.81871500000E-01 -0.32871800000E-01 0.64982000000E-02 85.237530000 0.22237320000 -0.93166100000E-01 0.18638300000E-01 37.841962000 0.39056590000 -0.17555420000 0.35061300000E-01 17.406512000 0.35604150000 -0.14679120000 0.29589200000E-01 7.8814920000 0.10703120000 0.18629340000 -0.47245800000E-01 3.5332130000 0.36941000000E-02 0.52648620000 -0.12498470000 1.5214730000 0.19219000000E-02 0.39708590000 -0.12108010000 0.19909300000 0.19170000000E-03 -0.33478000000E-02 0.57547300000 }) (type: [am = p] {exp coef:0} = { 0.56270400000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.67031000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.21368000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 282.23911000 0.18275000000E-02 84.549957000 0.15154500000E-01 32.073656000 0.66046000000E-01 13.497495000 0.18394700000 5.9585500000 0.32278720000 2.6107880000 0.37294590000 1.1039870000 0.27517300000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.42404900000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.15200000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.52800000000E-01 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.34580000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.13230000000 1.0000000000 }) ] % % BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) arsenic: "aug-cc-pVTZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 8482339.6000 0.68000000000E-05 -0.21000000000E-05 0.80000000000E-06 -0.20000000000E-06 1270150.9000 0.52800000000E-04 -0.16500000000E-04 0.64000000000E-05 -0.18000000000E-05 289056.96000 0.27740000000E-03 -0.86600000000E-04 0.33700000000E-04 -0.93000000000E-05 81879.849000 0.11702000000E-02 -0.36530000000E-03 0.14230000000E-03 -0.39200000000E-04 26716.564000 0.42421000000E-02 -0.13309000000E-02 0.51880000000E-03 -0.14290000000E-03 9647.5842000 0.13655700000E-01 -0.43093000000E-02 0.16802000000E-02 -0.46290000000E-03 3764.1195000 0.39339900000E-01 -0.12697300000E-01 0.49677000000E-02 -0.13687000000E-02 1561.5656000 0.99929200000E-01 -0.33616000000E-01 0.13211500000E-01 -0.36440000000E-02 680.81467000 0.21215550000 -0.78947000000E-01 0.31456600000E-01 -0.86884000000E-02 309.24119000 0.33638660000 -0.15144580000 0.61844600000E-01 -0.17155600000E-01 145.25736000 0.31551250000 -0.20420140000 0.87956600000E-01 -0.24551400000E-01 69.739048000 0.11813120000 -0.55736700000E-01 0.25754800000E-01 -0.73524000000E-02 31.770325000 0.80076000000E-02 0.41876070000 -0.24554590000 0.72008700000E-01 15.391757000 0.32930000000E-03 0.57587620000 -0.50905720000 0.15762540000 7.3415260000 -0.15230000000E-03 0.16968420000 -0.55574900000E-01 0.14207400000E-01 3.3237160000 0.24700000000E-04 0.60662000000E-02 0.70837960000 -0.28515930000 1.4858670000 -0.36600000000E-04 0.17605000000E-02 0.52310270000 -0.38853470000 0.21150000000 -0.94000000000E-05 0.23160000000E-03 -0.11117600000E-01 0.64953370000 }) (type: [am = s] {exp coef:0} = { 0.42108600000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.88974000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.33407000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 7423.8614000 0.45990000000E-03 -0.17940000000E-03 0.39900000000E-04 1759.5166000 0.39823000000E-02 -0.15641000000E-02 0.34880000000E-03 570.22916000 0.21463800000E-01 -0.84999000000E-02 0.18953000000E-02 216.57997000 0.82461700000E-01 -0.33632700000E-01 0.75325000000E-02 90.734252000 0.22389020000 -0.95322800000E-01 0.21431500000E-01 40.308791000 0.39207040000 -0.17936260000 0.40780700000E-01 18.555502000 0.35422380000 -0.14666820000 0.32524900000E-01 8.3965430000 0.10486410000 0.19660160000 -0.54883200000E-01 3.7673670000 0.33664000000E-02 0.53720880000 -0.15119220000 1.6297010000 0.18495000000E-02 0.38573610000 -0.12490110000 0.22250300000 0.22970000000E-03 -0.54006000000E-02 0.58552930000 }) (type: [am = p] {exp coef:0} = { 0.56826300000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.80405000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.26799000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 321.01961000 0.16840000000E-02 96.249305000 0.14158600000E-01 36.644963000 0.62825900000E-01 15.493965000 0.17849930000 6.8911380000 0.32094520000 3.0548310000 0.37735150000 1.3142410000 0.27502310000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.51343000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.18770000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.70000000000E-01 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.41580000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.16900000000 1.0000000000 }) ] % % BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) selenium: "aug-cc-pVTZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 9563600.0000 0.63000000000E-05 -0.20000000000E-05 0.80000000000E-06 -0.20000000000E-06 1432100.0000 0.48900000000E-04 -0.15300000000E-04 0.60000000000E-05 -0.18000000000E-05 325910.00000 0.25740000000E-03 -0.80600000000E-04 0.31700000000E-04 -0.93000000000E-05 92312.000000 0.10861000000E-02 -0.34000000000E-03 0.13370000000E-03 -0.39100000000E-04 30116.000000 0.39399000000E-02 -0.12397000000E-02 0.48830000000E-03 -0.14280000000E-03 10872.000000 0.12704100000E-01 -0.40177000000E-02 0.15821000000E-02 -0.46270000000E-03 4240.1000000 0.36715600000E-01 -0.11867200000E-01 0.46919000000E-02 -0.13722000000E-02 1758.4000000 0.93867200000E-01 -0.31534000000E-01 0.12509800000E-01 -0.36628000000E-02 766.59000000 0.20176770000 -0.74643900000E-01 0.30038100000E-01 -0.88061000000E-02 348.43000000 0.32805400000 -0.14521790000 0.59727100000E-01 -0.17586700000E-01 164.03000000 0.32383340000 -0.20384410000 0.88469600000E-01 -0.26207400000E-01 79.142000000 0.13523370000 -0.78871100000E-01 0.36392000000E-01 -0.10996400000E-01 35.524000000 0.11707500000E-01 0.38458250000 -0.22353290000 0.69569700000E-01 17.305000000 -0.34360000000E-03 0.58652700000 -0.51224620000 0.16839470000 8.3784000000 0.16650000000E-03 0.19735910000 -0.10842240000 0.34616000000E-01 3.7405000000 -0.11880000000E-03 0.10010200000E-01 0.69363720000 -0.29787020000 1.6890000000 0.20400000000E-04 0.13160000000E-02 0.55587110000 -0.43225690000 0.25520000000 0.83000000000E-05 0.11090000000E-03 -0.11383200000E-01 0.67572170000 }) (type: [am = s] {exp coef:0} = { 0.50927000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.10651000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.39201000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 8004.3000000 0.45050000000E-03 -0.17830000000E-03 0.43000000000E-04 1896.9000000 0.39049000000E-02 -0.15554000000E-02 0.37700000000E-03 614.71000000 0.21090100000E-01 -0.84727000000E-02 0.20465000000E-02 233.50000000 0.81292000000E-01 -0.33624500000E-01 0.81899000000E-02 97.856000000 0.22178410000 -0.95826700000E-01 0.23335600000E-01 43.514000000 0.39072700000 -0.18139070000 0.44981300000E-01 20.063000000 0.35597140000 -0.15031520000 0.35747500000E-01 9.1127000000 0.10732720000 0.19482630000 -0.58686600000E-01 4.1063000000 0.36985000000E-02 0.54155540000 -0.17095730000 1.7949000000 0.18032000000E-02 0.38372990000 -0.12935830000 0.24615000000 0.22080000000E-03 -0.50132000000E-02 0.57780690000 }) (type: [am = p] {exp coef:0} = { 0.62432000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.88917000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.30251000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 361.85000000 0.15655000000E-02 108.55000000 0.13326200000E-01 41.433000000 0.60152700000E-01 17.579000000 0.17402930000 7.8627000000 0.31956900000 3.5180000000 0.38120290000 1.5348000000 0.27460860000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.60813000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.22200000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.83700000000E-01 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.46200000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.18800000000 1.0000000000 }) ] % % BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) bromine: "aug-cc-pVTZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 10639000.000 0.59000000000E-05 -0.19000000000E-05 0.70000000000E-06 -0.20000000000E-06 1593400.0000 0.46100000000E-04 -0.14500000000E-04 0.57000000000E-05 -0.18000000000E-05 362610.00000 0.24220000000E-03 -0.76100000000E-04 0.30300000000E-04 -0.93000000000E-05 102700.00000 0.10226000000E-02 -0.32100000000E-03 0.12750000000E-03 -0.39100000000E-04 33501.000000 0.37113000000E-02 -0.11709000000E-02 0.46590000000E-03 -0.14280000000E-03 12093.000000 0.11978500000E-01 -0.37968000000E-02 0.15096000000E-02 -0.46280000000E-03 4715.9000000 0.34692700000E-01 -0.11230700000E-01 0.44852000000E-02 -0.13750000000E-02 1955.6000000 0.89123900000E-01 -0.29927700000E-01 0.11983500000E-01 -0.36784000000E-02 852.61000000 0.19345570000 -0.71270600000E-01 0.28957100000E-01 -0.88981000000E-02 387.67000000 0.32090190000 -0.14031360000 0.58156600000E-01 -0.17952900000E-01 182.68000000 0.32992330000 -0.20307630000 0.88813300000E-01 -0.27573200000E-01 88.245000000 0.14941210000 -0.96098500000E-01 0.44524400000E-01 -0.14095300000E-01 39.263000000 0.14993800000E-01 0.35580860000 -0.20603870000 0.67256100000E-01 19.234000000 -0.91650000000E-03 0.59217920000 -0.51270170000 0.17669280000 9.4057000000 0.43800000000E-03 0.22159770000 -0.15093490000 0.52886100000E-01 4.1601000000 -0.23980000000E-03 0.13764800000E-01 0.67892030000 -0.30759550000 1.8995000000 0.73600000000E-04 0.83950000000E-03 0.58176970000 -0.47006580000 0.30114000000 0.23900000000E-04 -0.85000000000E-05 -0.11182500000E-01 0.69803410000 }) (type: [am = s] {exp coef:0} = { 0.60472000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.12515000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.45593000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 8676.5000000 0.43570000000E-03 -0.17480000000E-03 0.45100000000E-04 2055.9000000 0.37815000000E-02 -0.15263000000E-02 0.39640000000E-03 666.23000000 0.20478200000E-01 -0.83399000000E-02 0.21555000000E-02 253.10000000 0.79283400000E-01 -0.33220300000E-01 0.86720000000E-02 106.12000000 0.21784730000 -0.95418000000E-01 0.24868000000E-01 47.242000000 0.38785850000 -0.18240260000 0.48547200000E-01 21.825000000 0.35943500000 -0.15583080000 0.39615600000E-01 9.9684000000 0.11219950000 0.18678990000 -0.60574900000E-01 4.5171000000 0.43874000000E-02 0.54277330000 -0.18716990000 1.9982000000 0.17809000000E-02 0.38733090000 -0.13777570000 0.28145000000 0.21220000000E-03 -0.43784000000E-02 0.57608960000 }) (type: [am = p] {exp coef:0} = { 0.70988000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.10204000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.35142000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 403.83000000 0.14732000000E-02 121.17000000 0.12672500000E-01 46.345000000 0.58045100000E-01 19.721000000 0.17051030000 8.8624000000 0.31859580000 3.9962000000 0.38450230000 1.7636000000 0.27377370000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.70619000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.26390000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.10470000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.55150000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.25800000000 1.0000000000 }) ] % % BASIS SET: (20s,13p,9d,1f) -> [6s,5p,3d,1f] % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d,1f) krypton: "aug-cc-pVTZ": [ (type: [am = s am = s am = s am = s] {exp coef:0 coef:1 coef:2 coef:3} = { 11718113.000 0.56000000000E-05 -0.18000000000E-05 0.70000000000E-06 -0.20000000000E-06 1754604.4000 0.43800000000E-04 -0.13800000000E-04 0.55000000000E-05 -0.18000000000E-05 399281.32000 0.23050000000E-03 -0.72600000000E-04 0.29200000000E-04 -0.93000000000E-05 113084.57000 0.97330000000E-03 -0.30630000000E-03 0.12280000000E-03 -0.39100000000E-04 36885.925000 0.35337000000E-02 -0.11177000000E-02 0.44910000000E-03 -0.14300000000E-03 13312.209000 0.11416700000E-01 -0.36270000000E-02 0.14557000000E-02 -0.46390000000E-03 5189.9883000 0.33132500000E-01 -0.10743200000E-01 0.43319000000E-02 -0.13801000000E-02 2151.6597000 0.85446400000E-01 -0.28699200000E-01 0.11596500000E-01 -0.37001000000E-02 938.03251000 0.18691240000 -0.68667900000E-01 0.28158500000E-01 -0.89921000000E-02 426.55732000 0.31497610000 -0.13651550000 0.57033900000E-01 -0.18302100000E-01 201.06660000 0.33433340000 -0.20224580000 0.89135600000E-01 -0.28755900000E-01 97.097605000 0.16088100000 -0.10905690000 0.50842100000E-01 -0.16732400000E-01 42.998724000 0.17843500000E-01 0.33187680000 -0.19210300000 0.65241000000E-01 21.177075000 -0.13793000000E-02 0.59482500000 -0.51210400000 0.18344220000 10.426752000 0.65720000000E-03 0.24248250000 -0.18570070000 0.69218300000E-01 4.5850080000 -0.33880000000E-03 0.17224100000E-01 0.66541190000 -0.31560340000 2.1176030000 0.12110000000E-03 0.36850000000E-03 0.60239250000 -0.50315010000 0.34922500000 0.36600000000E-04 -0.11530000000E-03 -0.10645300000E-01 0.71715710000 }) (type: [am = s] {exp coef:0} = { 0.70705700000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.14482100000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.51985000000E-01 1.0000000000 }) (type: [am = p am = p am = p] {exp coef:0 coef:1 coef:2} = { 9366.3090000 0.42310000000E-03 -0.17200000000E-03 0.46600000000E-04 2219.5543000 0.36743000000E-02 -0.15025000000E-02 0.41000000000E-03 719.45288000 0.19931200000E-01 -0.82269000000E-02 0.22328000000E-02 273.46446000 0.77422200000E-01 -0.32856600000E-01 0.90144000000E-02 114.75225000 0.21403860000 -0.95013500000E-01 0.26011500000E-01 51.155569000 0.38485560000 -0.18331060000 0.51334000000E-01 23.682676000 0.36263400000 -0.16121610000 0.43092900000E-01 10.875484000 0.11708180000 0.17876440000 -0.61504000000E-01 4.9551310000 0.51210000000E-02 0.54378850000 -0.20034240000 2.2172670000 0.17539000000E-02 0.39133870000 -0.14573640000 0.32215400000 0.21990000000E-03 -0.47800000000E-02 0.57645810000 }) (type: [am = p] {exp coef:0} = { 0.80641000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.11761900000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.40033000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 446.16133000 0.14044000000E-02 133.96477000 0.12171500000E-01 51.345907000 0.56391900000E-01 21.916906000 0.16764300000 9.8937250000 0.31773680000 4.4925270000 0.38726470000 2.0022930000 0.27280060000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.80840900000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.30060000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.12570000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.66220000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.32800000000 1.0000000000 }) ] )