%BASIS "6-311G(2df,2pd)" CARTESIAN basis:( %Elements References %-------- ---------- %H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, % J. Chem. Phys. 72, 650 (1980) %Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). %K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, % J. Chem. Phys. 107, 5016 (1997). %Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, % R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). %I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. % 103, 1878 (1995) %Elements References %-------- ---------- %H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) % % % BASIS SET: (5s) -> [3s] hydrogen: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 33.865000000 0.02549380 5.094790000 0.19037300 1.158790000 0.85216100 }) (type: [am = s] {exp coef:0} = { 0.325840000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.102741000 1.00000000 }) % AUGMENTING FUNCTIONS: (2p,1d) (type: [am = p] {exp coef:0} = { 1.50000000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.37500000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.00000000 1.00000000 }) ] % % BASIS SET: (5s) -> [3s] helium: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 98.124300000 0.02874520 14.768900000 0.20806100 3.318830000 0.83763500 }) (type: [am = s] {exp coef:0} = { 0.874047000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.244564000 1.00000000 }) % AUGMENTING FUNCTIONS: (2p,1d) (type: [am = p] {exp coef:0} = { 1.50000000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.37500000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 2.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] lithium: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 900.460000000 0.00228704 134.433000000 0.01763500 30.436500000 0.08734340 8.626390000 0.28097700 2.483320000 0.65874100 0.303179000 0.11871200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.868900000 0.09332930 0.03276610 0.856924000 0.94304500 0.15979200 0.243227000 -0.00279827 0.88566700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.063507000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.024368300 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d,1f) (type: [(am = d puream = 1)] {exp coef:0} = { 0.40000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.10000000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.15000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] beryllium: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 1682.800000000 0.00228574 251.715000000 0.01759380 57.411600000 0.08633150 16.517100000 0.28183500 4.853640000 0.64059400 0.626863000 0.14446700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 8.309380000 0.10862100 0.03613440 1.740750000 0.92730100 0.21695800 0.485816000 -0.00297169 0.84183900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.163613000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.056728500 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d,1f) (type: [(am = d puream = 1)] {exp coef:0} = { 0.51000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.12750000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.26000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] boron: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 2858.890000000 0.00215375 428.140000000 0.01658230 97.528200000 0.08218700 27.969300000 0.27661800 8.215770000 0.62931600 1.112780000 0.17377000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 13.241500000 0.11744300 0.04181000 3.001660000 0.91800200 0.23657500 0.912856000 -0.00265105 0.81621400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.315454000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.098856300 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d,1f) (type: [(am = d puream = 1)] {exp coef:0} = { 0.80200000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.20050000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.50000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] carbon: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 4563.240000000 0.00196665 682.024000000 0.01523060 154.973000000 0.07612690 44.455300000 0.26080100 13.029000000 0.61646200 1.827730000 0.22100600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 20.964200000 0.11466000 0.04024870 4.803310000 0.91999900 0.23759400 1.459330000 -0.00303068 0.81585400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.483456000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.145585000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d,1f) (type: [(am = d puream = 1)] {exp coef:0} = { 1.25200000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.31300000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.80000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] nitrogen: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 6293.480000000 0.00196979 949.044000000 0.01496130 218.776000000 0.07350060 63.691600000 0.24893700 18.828200000 0.60246000 2.720230000 0.25620200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 30.633100000 0.11190600 0.03831190 7.026140000 0.92166600 0.23740300 2.112050000 -0.00256919 0.81759200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.684009000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.200878000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d,1f) (type: [(am = d puream = 1)] {exp coef:0} = { 1.82600000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.45650000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] oxygen: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 8588.500000000 0.00189515 1297.230000000 0.01438590 299.296000000 0.07073200 87.377100000 0.24000100 25.678900000 0.59479700 3.740040000 0.28080200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 42.117500000 0.11388900 0.03651140 9.628370000 0.92081100 0.23715300 2.853320000 -0.00327447 0.81970200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.905661000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.255611000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d,1f) (type: [(am = d puream = 1)] {exp coef:0} = { 2.58400000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.64600000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.40000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] fluorine: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 11427.100000000 0.00180093 1722.350000000 0.01374190 395.746000000 0.06813340 115.139000000 0.23332500 33.602600000 0.58908600 4.919010000 0.29950500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 55.444100000 0.11453600 0.03546090 12.632300000 0.92051200 0.23745100 3.717560000 -0.00337804 0.82045800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.165450000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.321892000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d,1f) (type: [(am = d puream = 1)] {exp coef:0} = { 2.39600000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.87500000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.85000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] neon: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 13995.700000000 0.00183276 2117.100000000 0.01388270 490.425000000 0.06806870 143.833000000 0.23132800 41.926500000 0.58589000 6.156840000 0.30588300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 69.121100000 0.11914900 0.03565740 15.835000000 0.91737500 0.23947700 4.673260000 -0.00405839 0.81846100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.457560000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.397057000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d,1f) (type: [(am = d puream = 1)] {exp coef:0} = { 4.60800000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.15200000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 2.50000000 1.00000000 }) ] % % BASIS SET: (14s,11p,3d) -> [8s,7p,1d] potassium: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 182594.000000000 0.00022775 27369.000000000 0.00176640 6229.170000000 0.00919497 1764.580000000 0.03745510 577.051000000 0.12204500 210.249000000 0.29899000 }) (type: [am = s] {exp coef:0} = { 82.617800000 0.40514700 33.233200000 0.29253200 }) (type: [am = s] {exp coef:0} = { 8.106490000 1.00000000 }) (type: [am = s] {exp coef:0} = { 3.334030000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.845544000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.328216000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.036403500 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.017646300 1.00000000 }) (type: [am = p] {exp coef:0} = { 891.054000000 0.00218429 211.016000000 0.01758910 67.671400000 0.08177750 }) (type: [am = p] {exp coef:0} = { 25.271500000 0.24565600 10.139000000 0.43398400 4.201860000 0.36237700 }) (type: [am = p] {exp coef:0} = { 1.625070000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.643770000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.246130000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.045440000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.016160000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 13.370000000 0.03160160 3.421000000 0.15687900 1.063000000 0.39058200 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.45800000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.11450000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.11000000 1.00000000 }) ] % % BASIS SET: (14s,11p,3d) -> [8s,7p,1d] calcium: "6-311G(2df,2pd)": [ (type: [am = s] {exp coef:0} = { 202699.000000000 0.00022296 30382.500000000 0.00172932 6915.080000000 0.00900226 1959.020000000 0.03666990 640.936000000 0.11941000 233.977000000 0.29182500 }) (type: [am = s] {exp coef:0} = { 92.289200000 0.40441500 37.254500000 0.29631300 }) (type: [am = s] {exp coef:0} = { 9.131980000 1.00000000 }) (type: [am = s] {exp coef:0} = { 3.817790000 1.00000000 }) (type: [am = s] {exp coef:0} = { 1.049350000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.428660000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.062822600 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.026016200 1.00000000 }) (type: [am = p] {exp coef:0} = { 1019.760000000 0.00205986 241.596000000 0.01665010 77.637000000 0.07776460 }) (type: [am = p] {exp coef:0} = { 29.115400000 0.24180600 11.762600000 0.43257800 4.922890000 0.36732500 }) (type: [am = p] {exp coef:0} = { 1.906450000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.736900000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.276420000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.060270000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.017910000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 15.080000000 0.03689470 3.926000000 0.17782000 1.233000000 0.42551300 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.52000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.13000000 1.00000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.33000000 1.00000000 }) ] )