%BASIS "3-21++G" CARTESIAN basis:( %Elements References %-------- ---------- % H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) %Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, % J. Am. Chem. Soc. 104, 2797 (1983). % K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). %Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). %Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). % Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). %Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. % E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) %Elements Reference %-------- ---------- %H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 % (1983). % % % BASIS SET: (3s) -> [2s] hydrogen: "3-21++G": [ (type: [am = s] {exp coef:0} = { 5.447178000 0.15628500 0.824547000 0.90469100 }) (type: [am = s] {exp coef:0} = { 0.183192000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse s) (type: [am = s] {exp coef:0} = { 0.03600000 1.00000000 }) ] % % BASIS SET: (3s) -> [2s] helium: "3-21++G": [ (type: [am = s] {exp coef:0} = { 13.626700000 0.17523000 1.999350000 0.89348300 }) (type: [am = s] {exp coef:0} = { 0.382993000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] lithium: "3-21++G": [ (type: [am = s] {exp coef:0} = { 36.838200000 0.06966860 5.481720000 0.38134600 1.113270000 0.68170200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.540205000 -0.26312700 0.16154600 0.102255000 1.14339000 0.91566300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.028565000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.00740000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] beryllium: "3-21++G": [ (type: [am = s] {exp coef:0} = { 71.887600000 0.06442630 10.728900000 0.36609600 2.222050000 0.69593400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.295480000 -0.42106400 0.20513200 0.268881000 1.22407000 0.88252800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.077350000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.02070000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] boron: "3-21++G": [ (type: [am = s] {exp coef:0} = { 116.434000000 0.06296050 17.431400000 0.36330400 3.680160000 0.69725500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.281870000 -0.36866200 0.23115200 0.465248000 1.19944000 0.86676400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.124328000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03150000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] carbon: "3-21++G": [ (type: [am = s] {exp coef:0} = { 172.256000000 0.06176690 25.910900000 0.35879400 5.533350000 0.70071300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.664980000 -0.39589700 0.23646000 0.770545000 1.21584000 0.86061900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.195857000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04380000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] nitrogen: "3-21++G": [ (type: [am = s] {exp coef:0} = { 242.766000000 0.05986570 36.485100000 0.35295500 7.814490000 0.70651300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 5.425220000 -0.41330100 0.23797200 1.149150000 1.22442000 0.85895300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.283205000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.06390000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] oxygen: "3-21++G": [ (type: [am = s] {exp coef:0} = { 322.037000000 0.05923940 48.430800000 0.35150000 10.420600000 0.70765800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 7.402940000 -0.40445300 0.24458600 1.576200000 1.22156000 0.85395500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.373684000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.08450000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] fluorine: "3-21++G": [ (type: [am = s] {exp coef:0} = { 413.801000000 0.05854830 62.244600000 0.34930800 13.434000000 0.70963200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 9.777590000 -0.40732700 0.24668000 2.086170000 1.22314000 0.85232100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.482383000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.10760000 1.00000000 1.00000000 }) ] % % BASIS SET: (6s,3p) -> [3s,2p] neon: "3-21++G": [ (type: [am = s] {exp coef:0} = { 515.724000000 0.05814300 77.653800000 0.34795100 16.813600000 0.71071400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 12.483000000 -0.40992200 0.24746000 2.664510000 1.22431000 0.85174300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.606250000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.13000000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] sodium: "3-21++G": [ (type: [am = s] {exp coef:0} = { 547.613000000 0.06749110 82.067800000 0.39350500 17.691700000 0.66560500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 17.540700000 -0.11193700 0.12823300 3.793980000 0.25465400 0.47153300 0.906441000 0.84441700 0.60427300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.501824000 -0.21966000 0.00906650 0.060945800 1.08912000 0.99720200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.024434900 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.00760000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] magnesium: "3-21++G": [ (type: [am = s] {exp coef:0} = { 652.841000000 0.06759820 98.380500000 0.39177800 21.299600000 0.66666100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 23.372700000 -0.11024600 0.12101400 5.199530000 0.18411900 0.46281000 1.315080000 0.89639900 0.60690700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.611349000 -0.36110100 0.02426330 0.141841000 1.21505000 0.98667300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.046401100 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.01460000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] aluminum: "3-21++G": [ (type: [am = s] {exp coef:0} = { 775.737000000 0.06683470 116.952000000 0.38906100 25.332600000 0.66946800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 29.479600000 -0.10790200 0.11757400 6.633140000 0.14624500 0.46117400 1.726750000 0.92373000 0.60553500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.946160000 -0.32032700 0.05193830 0.202506000 1.18412000 0.97266000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.063908800 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03180000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] silicon: "3-21++G": [ (type: [am = s] {exp coef:0} = { 910.655000000 0.06608230 137.336000000 0.38622900 29.760100000 0.67238000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 36.671600000 -0.10451100 0.11335500 8.317290000 0.10741000 0.45757800 2.216450000 0.95144600 0.60742700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.079130000 -0.37610800 0.06710300 0.302422000 1.25165000 0.95688300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.093339200 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03310000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] phosphorus: "3-21++G": [ (type: [am = s] {exp coef:0} = { 1054.900000000 0.06554100 159.195000000 0.38403600 34.530400000 0.67454100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 44.286600000 -0.10213000 0.11085100 10.101900000 0.08159200 0.45649500 2.739970000 0.96978800 0.60693600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.218650000 -0.37149500 0.09158200 0.395546000 1.27099000 0.93492400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.122811000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03480000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] sulfur: "3-21++G": [ (type: [am = s] {exp coef:0} = { 1210.620000000 0.06500700 182.747000000 0.38204000 39.667300000 0.67654500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 52.223600000 -0.10031000 0.10964600 11.962900000 0.06508800 0.45764900 3.289110000 0.98145500 0.60426100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.223840000 -0.28608900 0.16477700 0.457303000 1.22806000 0.87085500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.142269000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04050000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] chlorine: "3-21++G": [ (type: [am = s] {exp coef:0} = { 1376.400000000 0.06458270 207.857000000 0.38036300 45.155400000 0.67819000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 60.801400000 -0.09876390 0.10859800 13.976500000 0.05113380 0.45868200 3.887100000 0.99133700 0.60196200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.352990000 -0.22240100 0.21921600 0.526955000 1.18252000 0.82232100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.166714000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04830000 1.00000000 1.00000000 }) ] % % BASIS SET: (9s,6p) -> [4s,3p] argon: "3-21++G": [ (type: [am = s] {exp coef:0} = { 1553.710000000 0.06417070 234.678000000 0.37879700 51.012100000 0.67975200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 70.045300000 -0.09746610 0.10761900 16.147300000 0.03905690 0.45957600 4.534920000 0.99991600 0.60004100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.542090000 -0.17686600 0.25568700 0.607267000 1.14690000 0.78984200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.195373000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.06000000 1.00000000 1.00000000 }) ] )