| [0b990d] | 1 | %BASIS "aug-cc-pVDZ" CARTESIAN
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| 2 | basis:(
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| 3 | %Elements References
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| 4 | %-------- ----------
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| 5 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
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| 6 | % He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
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| 7 | %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
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| 8 | %Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
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| 9 | %Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
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| 10 | %Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
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| 11 | %Elements References
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| 12 | %-------- ---------
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| 13 | % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
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| 14 | % He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
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| 15 | % B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
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| 16 | % 6769 (1992).
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| 17 | %Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
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| 18 | %
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| 19 | %
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| 20 | % BASIS SET: (4s,1p) -> [2s,1p]
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| 21 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p)
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| 22 | hydrogen: "aug-cc-pVDZ": [
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| 23 | (type: [am = s]
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| 24 | {exp coef:0} = {
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| 25 | 13.010000000 0.19685000000E-01
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| 26 | 1.9620000000 0.13797700000
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| 27 | 0.44460000000 0.47814800000
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| 28 | })
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| 29 | (type: [am = s]
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| 30 | {exp coef:0} = {
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| 31 | 0.12200000000 1.0000000000
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| 32 | })
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| 33 | (type: [am = s]
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| 34 | {exp coef:0} = {
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| 35 | 0.29740000000E-01 1.0000000000
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| 36 | })
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| 37 | (type: [am = p]
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| 38 | {exp coef:0} = {
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| 39 | 0.72700000000 1.0000000000
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| 40 | })
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| 41 | (type: [am = p]
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| 42 | {exp coef:0} = {
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| 43 | 0.14100000000 1.0000000000
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| 44 | })
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| 45 | ]
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| 46 | %
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| 47 | % BASIS SET: (4s,1p) -> [2s,1p]
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| 48 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p)
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| 49 | helium: "aug-cc-pVDZ": [
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| 50 | (type: [am = s]
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| 51 | {exp coef:0} = {
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| 52 | 38.360000000 0.23809000000E-01
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| 53 | 5.7700000000 0.15489100000
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| 54 | 1.2400000000 0.46998700000
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| 55 | })
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| 56 | (type: [am = s]
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| 57 | {exp coef:0} = {
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| 58 | 0.29760000000 1.0000000000
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| 59 | })
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| 60 | (type: [am = s]
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| 61 | {exp coef:0} = {
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| 62 | 0.72550000000E-01 1.0000000000
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| 63 | })
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| 64 | (type: [am = p]
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| 65 | {exp coef:0} = {
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| 66 | 1.2750000000 1.0000000000
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| 67 | })
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| 68 | (type: [am = p]
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| 69 | {exp coef:0} = {
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| 70 | 0.24730000000 1.0000000000
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| 71 | })
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| 72 | ]
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| 73 | %
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| 74 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 75 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 76 | boron: "aug-cc-pVDZ": [
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| 77 | (type: [am = s am = s]
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| 78 | {exp coef:0 coef:1} = {
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| 79 | 4570.0000000 0.69600000000E-03 -0.13900000000E-03
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| 80 | 685.90000000 0.53530000000E-02 -0.10970000000E-02
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| 81 | 156.50000000 0.27134000000E-01 -0.54440000000E-02
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| 82 | 44.470000000 0.10138000000 -0.21916000000E-01
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| 83 | 14.480000000 0.27205500000 -0.59751000000E-01
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| 84 | 5.1310000000 0.44840300000 -0.13873200000
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| 85 | 1.8980000000 0.29012300000 -0.13148200000
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| 86 | 0.33290000000 0.14322000000E-01 0.53952600000
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| 87 | })
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| 88 | (type: [am = s]
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| 89 | {exp coef:0} = {
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| 90 | 0.10430000000 1.0000000000
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| 91 | })
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| 92 | (type: [am = s]
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| 93 | {exp coef:0} = {
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| 94 | 0.31050000000E-01 1.0000000000
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| 95 | })
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| 96 | (type: [am = p]
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| 97 | {exp coef:0} = {
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| 98 | 6.0010000000 0.35481000000E-01
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| 99 | 1.2410000000 0.19807200000
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| 100 | 0.33640000000 0.50523000000
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| 101 | })
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| 102 | (type: [am = p]
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| 103 | {exp coef:0} = {
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| 104 | 0.95380000000E-01 1.0000000000
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| 105 | })
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| 106 | (type: [am = p]
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| 107 | {exp coef:0} = {
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| 108 | 0.23780000000E-01 1.0000000000
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| 109 | })
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| 110 | (type: [(am = d puream = 1)]
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| 111 | {exp coef:0} = {
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| 112 | 0.34300000000 1.0000000000
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| 113 | })
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| 114 | (type: [(am = d puream = 1)]
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| 115 | {exp coef:0} = {
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| 116 | 0.90400000000E-01 1.0000000000
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| 117 | })
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| 118 | ]
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| 119 | %
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| 120 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 121 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 122 | carbon: "aug-cc-pVDZ": [
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| 123 | (type: [am = s am = s]
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| 124 | {exp coef:0 coef:1} = {
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| 125 | 6665.0000000 0.69200000000E-03 -0.14600000000E-03
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| 126 | 1000.0000000 0.53290000000E-02 -0.11540000000E-02
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| 127 | 228.00000000 0.27077000000E-01 -0.57250000000E-02
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| 128 | 64.710000000 0.10171800000 -0.23312000000E-01
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| 129 | 21.060000000 0.27474000000 -0.63955000000E-01
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| 130 | 7.4950000000 0.44856400000 -0.14998100000
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| 131 | 2.7970000000 0.28507400000 -0.12726200000
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| 132 | 0.52150000000 0.15204000000E-01 0.54452900000
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| 133 | })
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| 134 | (type: [am = s]
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| 135 | {exp coef:0} = {
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| 136 | 0.15960000000 1.0000000000
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| 137 | })
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| 138 | (type: [am = s]
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| 139 | {exp coef:0} = {
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| 140 | 0.46900000000E-01 1.0000000000
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| 141 | })
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| 142 | (type: [am = p]
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| 143 | {exp coef:0} = {
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| 144 | 9.4390000000 0.38109000000E-01
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| 145 | 2.0020000000 0.20948000000
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| 146 | 0.54560000000 0.50855700000
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| 147 | })
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| 148 | (type: [am = p]
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| 149 | {exp coef:0} = {
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| 150 | 0.15170000000 1.0000000000
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| 151 | })
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| 152 | (type: [am = p]
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| 153 | {exp coef:0} = {
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| 154 | 0.40410000000E-01 1.0000000000
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| 155 | })
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| 156 | (type: [(am = d puream = 1)]
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| 157 | {exp coef:0} = {
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| 158 | 0.55000000000 1.0000000000
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| 159 | })
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| 160 | (type: [(am = d puream = 1)]
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| 161 | {exp coef:0} = {
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| 162 | 0.15100000000 1.0000000000
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| 163 | })
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| 164 | ]
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| 165 | %
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| 166 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 167 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 168 | nitrogen: "aug-cc-pVDZ": [
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| 169 | (type: [am = s am = s]
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| 170 | {exp coef:0 coef:1} = {
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| 171 | 9046.0000000 0.70000000000E-03 -0.15300000000E-03
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| 172 | 1357.0000000 0.53890000000E-02 -0.12080000000E-02
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| 173 | 309.30000000 0.27406000000E-01 -0.59920000000E-02
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| 174 | 87.730000000 0.10320700000 -0.24544000000E-01
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| 175 | 28.560000000 0.27872300000 -0.67459000000E-01
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| 176 | 10.210000000 0.44854000000 -0.15807800000
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| 177 | 3.8380000000 0.27823800000 -0.12183100000
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| 178 | 0.74660000000 0.15440000000E-01 0.54900300000
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| 179 | })
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| 180 | (type: [am = s]
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| 181 | {exp coef:0} = {
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| 182 | 0.22480000000 1.0000000000
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| 183 | })
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| 184 | (type: [am = s]
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| 185 | {exp coef:0} = {
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| 186 | 0.61240000000E-01 1.0000000000
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| 187 | })
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| 188 | (type: [am = p]
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| 189 | {exp coef:0} = {
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| 190 | 13.550000000 0.39919000000E-01
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| 191 | 2.9170000000 0.21716900000
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| 192 | 0.79730000000 0.51031900000
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| 193 | })
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| 194 | (type: [am = p]
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| 195 | {exp coef:0} = {
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| 196 | 0.21850000000 1.0000000000
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| 197 | })
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| 198 | (type: [am = p]
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| 199 | {exp coef:0} = {
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| 200 | 0.56110000000E-01 1.0000000000
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| 201 | })
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| 202 | (type: [(am = d puream = 1)]
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| 203 | {exp coef:0} = {
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| 204 | 0.81700000000 1.0000000000
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| 205 | })
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| 206 | (type: [(am = d puream = 1)]
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| 207 | {exp coef:0} = {
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| 208 | 0.23000000000 1.0000000000
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| 209 | })
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| 210 | ]
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| 211 | %
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| 212 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 213 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 214 | oxygen: "aug-cc-pVDZ": [
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| 215 | (type: [am = s am = s]
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| 216 | {exp coef:0 coef:1} = {
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| 217 | 11720.000000 0.71000000000E-03 -0.16000000000E-03
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| 218 | 1759.0000000 0.54700000000E-02 -0.12630000000E-02
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| 219 | 400.80000000 0.27837000000E-01 -0.62670000000E-02
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| 220 | 113.70000000 0.10480000000 -0.25716000000E-01
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| 221 | 37.030000000 0.28306200000 -0.70924000000E-01
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| 222 | 13.270000000 0.44871900000 -0.16541100000
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| 223 | 5.0250000000 0.27095200000 -0.11695500000
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| 224 | 1.0130000000 0.15458000000E-01 0.55736800000
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| 225 | })
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| 226 | (type: [am = s]
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| 227 | {exp coef:0} = {
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| 228 | 0.30230000000 1.0000000000
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| 229 | })
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| 230 | (type: [am = s]
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| 231 | {exp coef:0} = {
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| 232 | 0.78960000000E-01 1.0000000000
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| 233 | })
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| 234 | (type: [am = p]
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| 235 | {exp coef:0} = {
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| 236 | 17.700000000 0.43018000000E-01
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| 237 | 3.8540000000 0.22891300000
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| 238 | 1.0460000000 0.50872800000
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| 239 | })
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| 240 | (type: [am = p]
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| 241 | {exp coef:0} = {
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| 242 | 0.27530000000 1.0000000000
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| 243 | })
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| 244 | (type: [am = p]
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| 245 | {exp coef:0} = {
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| 246 | 0.68560000000E-01 1.0000000000
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| 247 | })
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| 248 | (type: [(am = d puream = 1)]
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| 249 | {exp coef:0} = {
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| 250 | 1.1850000000 1.0000000000
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| 251 | })
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| 252 | (type: [(am = d puream = 1)]
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| 253 | {exp coef:0} = {
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| 254 | 0.33200000000 1.0000000000
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| 255 | })
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| 256 | ]
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| 257 | %
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| 258 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 259 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 260 | fluorine: "aug-cc-pVDZ": [
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| 261 | (type: [am = s am = s]
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| 262 | {exp coef:0 coef:1} = {
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| 263 | 14710.000000 0.72100000000E-03 -0.16500000000E-03
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| 264 | 2207.0000000 0.55530000000E-02 -0.13080000000E-02
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| 265 | 502.80000000 0.28267000000E-01 -0.64950000000E-02
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| 266 | 142.60000000 0.10644400000 -0.26691000000E-01
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| 267 | 46.470000000 0.28681400000 -0.73690000000E-01
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| 268 | 16.700000000 0.44864100000 -0.17077600000
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| 269 | 6.3560000000 0.26476100000 -0.11232700000
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| 270 | 1.3160000000 0.15333000000E-01 0.56281400000
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| 271 | })
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| 272 | (type: [am = s]
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| 273 | {exp coef:0} = {
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| 274 | 0.38970000000 1.0000000000
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| 275 | })
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| 276 | (type: [am = s]
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| 277 | {exp coef:0} = {
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| 278 | 0.98630000000E-01 1.0000000000
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| 279 | })
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| 280 | (type: [am = p]
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| 281 | {exp coef:0} = {
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| 282 | 22.670000000 0.44878000000E-01
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| 283 | 4.9770000000 0.23571800000
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| 284 | 1.3470000000 0.50852100000
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| 285 | })
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| 286 | (type: [am = p]
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| 287 | {exp coef:0} = {
|
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| 288 | 0.34710000000 1.0000000000
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| 289 | })
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| 290 | (type: [am = p]
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| 291 | {exp coef:0} = {
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| 292 | 0.85020000000E-01 1.0000000000
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| 293 | })
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| 294 | (type: [(am = d puream = 1)]
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| 295 | {exp coef:0} = {
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| 296 | 1.6400000000 1.0000000000
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| 297 | })
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| 298 | (type: [(am = d puream = 1)]
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| 299 | {exp coef:0} = {
|
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| 300 | 0.46400000000 1.0000000000
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| 301 | })
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| 302 | ]
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| 303 | %
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| 304 | % BASIS SET: (9s,4p,1d) -> [3s,2p,1d]
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| 305 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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| 306 | neon: "aug-cc-pVDZ": [
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| 307 | (type: [am = s am = s]
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| 308 | {exp coef:0 coef:1} = {
|
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| 309 | 17880.000000 0.73800000000E-03 -0.17200000000E-03
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| 310 | 2683.0000000 0.56770000000E-02 -0.13570000000E-02
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| 311 | 611.50000000 0.28883000000E-01 -0.67370000000E-02
|
|---|
| 312 | 173.50000000 0.10854000000 -0.27663000000E-01
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|---|
| 313 | 56.640000000 0.29090700000 -0.76208000000E-01
|
|---|
| 314 | 20.420000000 0.44832400000 -0.17522700000
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| 315 | 7.8100000000 0.25802600000 -0.10703800000
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| 316 | 1.6530000000 0.15063000000E-01 0.56705000000
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| 317 | })
|
|---|
| 318 | (type: [am = s]
|
|---|
| 319 | {exp coef:0} = {
|
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| 320 | 0.48690000000 1.0000000000
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| 321 | })
|
|---|
| 322 | (type: [am = s]
|
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| 323 | {exp coef:0} = {
|
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| 324 | 0.12300000000 1.0000000000
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| 325 | })
|
|---|
| 326 | (type: [am = p]
|
|---|
| 327 | {exp coef:0} = {
|
|---|
| 328 | 28.390000000 0.46087000000E-01
|
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| 329 | 6.2700000000 0.24018100000
|
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| 330 | 1.6950000000 0.50874400000
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| 331 | })
|
|---|
| 332 | (type: [am = p]
|
|---|
| 333 | {exp coef:0} = {
|
|---|
| 334 | 0.43170000000 1.0000000000
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| 335 | })
|
|---|
| 336 | (type: [am = p]
|
|---|
| 337 | {exp coef:0} = {
|
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| 338 | 0.10640000000 1.0000000000
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| 339 | })
|
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| 340 | (type: [(am = d puream = 1)]
|
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| 341 | {exp coef:0} = {
|
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| 342 | 2.2020000000 1.0000000000
|
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| 343 | })
|
|---|
| 344 | (type: [(am = d puream = 1)]
|
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| 345 | {exp coef:0} = {
|
|---|
| 346 | 0.63100000000 1.0000000000
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| 347 | })
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| 348 | ]
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| 349 | %
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| 350 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
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| 351 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
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|---|
| 352 | aluminum: "aug-cc-pVDZ": [
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| 353 | (type: [am = s am = s am = s]
|
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| 354 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 355 | 64150.000000 0.29025000000E-03 -0.75804800000E-04 0.17507800000E-04
|
|---|
| 356 | 9617.0000000 0.22506400000E-02 -0.58179100000E-03 0.13420800000E-03
|
|---|
| 357 | 2189.0000000 0.11645900000E-01 -0.30811300000E-02 0.71244200000E-03
|
|---|
| 358 | 620.50000000 0.46737700000E-01 -0.12311200000E-01 0.28433000000E-02
|
|---|
| 359 | 202.70000000 0.14629900000 -0.41978100000E-01 0.97684200000E-02
|
|---|
| 360 | 73.150000000 0.33028300000 -0.10337100000 0.24185000000E-01
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|---|
| 361 | 28.550000000 0.41586100000 -0.19630800000 0.47499300000E-01
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|---|
| 362 | 11.770000000 0.18925300000 -0.83000200000E-01 0.20362100000E-01
|
|---|
| 363 | 3.3000000000 0.11588900000E-01 0.54104000000 -0.15878800000
|
|---|
| 364 | 1.1730000000 -0.12838500000E-02 0.57879600000 -0.31169400000
|
|---|
| 365 | 0.17520000000 0.42588300000E-03 0.28814700000E-01 0.62014700000
|
|---|
| 366 | })
|
|---|
| 367 | (type: [am = s]
|
|---|
| 368 | {exp coef:0} = {
|
|---|
| 369 | 0.64730000000E-01 1.0000000000
|
|---|
| 370 | })
|
|---|
| 371 | (type: [am = s]
|
|---|
| 372 | {exp coef:0} = {
|
|---|
| 373 | 0.23100000000E-01 1.0000000000
|
|---|
| 374 | })
|
|---|
| 375 | (type: [am = p am = p]
|
|---|
| 376 | {exp coef:0 coef:1} = {
|
|---|
| 377 | 258.80000000 0.40684700000E-02 -0.74805300000E-03
|
|---|
| 378 | 60.890000000 0.30681500000E-01 -0.54579600000E-02
|
|---|
| 379 | 19.140000000 0.12914900000 -0.24537100000E-01
|
|---|
| 380 | 6.8810000000 0.32083100000 -0.58213800000E-01
|
|---|
| 381 | 2.5740000000 0.45381500000 -0.98375600000E-01
|
|---|
| 382 | 0.95720000000 0.27506600000 -0.26006400000E-01
|
|---|
| 383 | 0.20990000000 0.19080700000E-01 0.46402000000
|
|---|
| 384 | })
|
|---|
| 385 | (type: [am = p]
|
|---|
| 386 | {exp coef:0} = {
|
|---|
| 387 | 0.59860000000E-01 1.0000000000
|
|---|
| 388 | })
|
|---|
| 389 | (type: [am = p]
|
|---|
| 390 | {exp coef:0} = {
|
|---|
| 391 | 0.15300000000E-01 1.0000000000
|
|---|
| 392 | })
|
|---|
| 393 | (type: [(am = d puream = 1)]
|
|---|
| 394 | {exp coef:0} = {
|
|---|
| 395 | 0.18900000000 1.0000000000
|
|---|
| 396 | })
|
|---|
| 397 | (type: [(am = d puream = 1)]
|
|---|
| 398 | {exp coef:0} = {
|
|---|
| 399 | 0.53500000000E-01 1.0000000000
|
|---|
| 400 | })
|
|---|
| 401 | ]
|
|---|
| 402 | %
|
|---|
| 403 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 404 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 405 | silicon: "aug-cc-pVDZ": [
|
|---|
| 406 | (type: [am = s am = s am = s]
|
|---|
| 407 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 408 | 78860.000000 0.27044300000E-03 -0.72317700000E-04 0.18511300000E-04
|
|---|
| 409 | 11820.000000 0.20971700000E-02 -0.55511600000E-03 0.14223600000E-03
|
|---|
| 410 | 2692.0000000 0.10850600000E-01 -0.29380500000E-02 0.75218500000E-03
|
|---|
| 411 | 763.40000000 0.43675400000E-01 -0.11768700000E-01 0.30227900000E-02
|
|---|
| 412 | 249.60000000 0.13765300000 -0.40290700000E-01 0.10367700000E-01
|
|---|
| 413 | 90.280000000 0.31664400000 -0.10060900000 0.26256300000E-01
|
|---|
| 414 | 35.290000000 0.41858100000 -0.19652800000 0.52398900000E-01
|
|---|
| 415 | 14.510000000 0.21021200000 -0.10238200000 0.29095900000E-01
|
|---|
| 416 | 4.0530000000 0.14495200000E-01 0.52719000000 -0.17800300000
|
|---|
| 417 | 1.4820000000 -0.20359000000E-02 0.59325100000 -0.34687400000
|
|---|
| 418 | 0.25170000000 0.62418600000E-03 0.33265200000E-01 0.62302000000
|
|---|
| 419 | })
|
|---|
| 420 | (type: [am = s]
|
|---|
| 421 | {exp coef:0} = {
|
|---|
| 422 | 0.92430000000E-01 1.0000000000
|
|---|
| 423 | })
|
|---|
| 424 | (type: [am = s]
|
|---|
| 425 | {exp coef:0} = {
|
|---|
| 426 | 0.33200000000E-01 1.0000000000
|
|---|
| 427 | })
|
|---|
| 428 | (type: [am = p am = p]
|
|---|
| 429 | {exp coef:0 coef:1} = {
|
|---|
| 430 | 315.90000000 0.39265600000E-02 -0.85830200000E-03
|
|---|
| 431 | 74.420000000 0.29881100000E-01 -0.63032800000E-02
|
|---|
| 432 | 23.480000000 0.12721200000 -0.28825500000E-01
|
|---|
| 433 | 8.4880000000 0.32094300000 -0.69456000000E-01
|
|---|
| 434 | 3.2170000000 0.45542900000 -0.11949300000
|
|---|
| 435 | 1.2290000000 0.26856300000 -0.19958100000E-01
|
|---|
| 436 | 0.29640000000 0.18833600000E-01 0.51026800000
|
|---|
| 437 | })
|
|---|
| 438 | (type: [am = p]
|
|---|
| 439 | {exp coef:0} = {
|
|---|
| 440 | 0.87680000000E-01 1.0000000000
|
|---|
| 441 | })
|
|---|
| 442 | (type: [am = p]
|
|---|
| 443 | {exp coef:0} = {
|
|---|
| 444 | 0.25000000000E-01 1.0000000000
|
|---|
| 445 | })
|
|---|
| 446 | (type: [(am = d puream = 1)]
|
|---|
| 447 | {exp coef:0} = {
|
|---|
| 448 | 0.27500000000 1.0000000000
|
|---|
| 449 | })
|
|---|
| 450 | (type: [(am = d puream = 1)]
|
|---|
| 451 | {exp coef:0} = {
|
|---|
| 452 | 0.82300000000E-01 1.0000000000
|
|---|
| 453 | })
|
|---|
| 454 | ]
|
|---|
| 455 | %
|
|---|
| 456 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 457 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 458 | phosphorus: "aug-cc-pVDZ": [
|
|---|
| 459 | (type: [am = s am = s am = s]
|
|---|
| 460 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 461 | 94840.000000 0.25550900000E-03 -0.69693900000E-04 0.19119900000E-04
|
|---|
| 462 | 14220.000000 0.19819300000E-02 -0.53526600000E-03 0.14722300000E-03
|
|---|
| 463 | 3236.0000000 0.10276000000E-01 -0.28370900000E-02 0.77791200000E-03
|
|---|
| 464 | 917.10000000 0.41482300000E-01 -0.11398300000E-01 0.31454600000E-02
|
|---|
| 465 | 299.50000000 0.13198400000 -0.39292900000E-01 0.10820000000E-01
|
|---|
| 466 | 108.10000000 0.30866200000 -0.99636400000E-01 0.27995700000E-01
|
|---|
| 467 | 42.180000000 0.42064700000 -0.19798300000 0.56397800000E-01
|
|---|
| 468 | 17.280000000 0.22287800000 -0.11486000000 0.35819000000E-01
|
|---|
| 469 | 4.8580000000 0.16403500000E-01 0.51859500000 -0.19338700000
|
|---|
| 470 | 1.8180000000 -0.25425500000E-02 0.60184700000 -0.37209700000
|
|---|
| 471 | 0.33720000000 0.74805000000E-03 0.36861200000E-01 0.62424600000
|
|---|
| 472 | })
|
|---|
| 473 | (type: [am = s]
|
|---|
| 474 | {exp coef:0} = {
|
|---|
| 475 | 0.12320000000 1.0000000000
|
|---|
| 476 | })
|
|---|
| 477 | (type: [am = s]
|
|---|
| 478 | {exp coef:0} = {
|
|---|
| 479 | 0.41700000000E-01 1.0000000000
|
|---|
| 480 | })
|
|---|
| 481 | (type: [am = p am = p]
|
|---|
| 482 | {exp coef:0 coef:1} = {
|
|---|
| 483 | 370.50000000 0.39500500000E-02 -0.95983200000E-03
|
|---|
| 484 | 87.330000000 0.30249200000E-01 -0.71117700000E-02
|
|---|
| 485 | 27.590000000 0.12955400000 -0.32712200000E-01
|
|---|
| 486 | 10.000000000 0.32759400000 -0.79578400000E-01
|
|---|
| 487 | 3.8250000000 0.45699200000 -0.13501600000
|
|---|
| 488 | 1.4940000000 0.25308600000 -0.91058500000E-02
|
|---|
| 489 | 0.39210000000 0.16879800000E-01 0.53780200000
|
|---|
| 490 | })
|
|---|
| 491 | (type: [am = p]
|
|---|
| 492 | {exp coef:0} = {
|
|---|
| 493 | 0.11860000000 1.0000000000
|
|---|
| 494 | })
|
|---|
| 495 | (type: [am = p]
|
|---|
| 496 | {exp coef:0} = {
|
|---|
| 497 | 0.34300000000E-01 1.0000000000
|
|---|
| 498 | })
|
|---|
| 499 | (type: [(am = d puream = 1)]
|
|---|
| 500 | {exp coef:0} = {
|
|---|
| 501 | 0.37300000000 1.0000000000
|
|---|
| 502 | })
|
|---|
| 503 | (type: [(am = d puream = 1)]
|
|---|
| 504 | {exp coef:0} = {
|
|---|
| 505 | 0.11300000000 1.0000000000
|
|---|
| 506 | })
|
|---|
| 507 | ]
|
|---|
| 508 | %
|
|---|
| 509 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 510 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 511 | sulfur: "aug-cc-pVDZ": [
|
|---|
| 512 | (type: [am = s am = s am = s]
|
|---|
| 513 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 514 | 110800.00000 0.24763500000E-03 -0.68703900000E-04 0.19907700000E-04
|
|---|
| 515 | 16610.000000 0.19202600000E-02 -0.52768100000E-03 0.15348300000E-03
|
|---|
| 516 | 3781.0000000 0.99619200000E-02 -0.27967100000E-02 0.80950300000E-03
|
|---|
| 517 | 1071.0000000 0.40297500000E-01 -0.11265100000E-01 0.32897400000E-02
|
|---|
| 518 | 349.80000000 0.12860400000 -0.38883400000E-01 0.11296700000E-01
|
|---|
| 519 | 126.30000000 0.30348000000 -0.99502500000E-01 0.29638500000E-01
|
|---|
| 520 | 49.260000000 0.42143200000 -0.19974000000 0.59985100000E-01
|
|---|
| 521 | 20.160000000 0.23078100000 -0.12336000000 0.41324800000E-01
|
|---|
| 522 | 5.7200000000 0.17897100000E-01 0.51319400000 -0.20747400000
|
|---|
| 523 | 2.1820000000 -0.29751600000E-02 0.60712000000 -0.39288900000
|
|---|
| 524 | 0.43270000000 0.84952200000E-03 0.39675300000E-01 0.63284000000
|
|---|
| 525 | })
|
|---|
| 526 | (type: [am = s]
|
|---|
| 527 | {exp coef:0} = {
|
|---|
| 528 | 0.15700000000 1.0000000000
|
|---|
| 529 | })
|
|---|
| 530 | (type: [am = s]
|
|---|
| 531 | {exp coef:0} = {
|
|---|
| 532 | 0.50700000000E-01 1.0000000000
|
|---|
| 533 | })
|
|---|
| 534 | (type: [am = p am = p]
|
|---|
| 535 | {exp coef:0 coef:1} = {
|
|---|
| 536 | 399.70000000 0.44754100000E-02 -0.11625100000E-02
|
|---|
| 537 | 94.190000000 0.34170800000E-01 -0.86566400000E-02
|
|---|
| 538 | 29.750000000 0.14425000000 -0.39088600000E-01
|
|---|
| 539 | 10.770000000 0.35392800000 -0.93462500000E-01
|
|---|
| 540 | 4.1190000000 0.45908500000 -0.14799400000
|
|---|
| 541 | 1.6250000000 0.20638300000 0.30190400000E-01
|
|---|
| 542 | 0.47260000000 0.10214100000E-01 0.56157300000
|
|---|
| 543 | })
|
|---|
| 544 | (type: [am = p]
|
|---|
| 545 | {exp coef:0} = {
|
|---|
| 546 | 0.14070000000 1.0000000000
|
|---|
| 547 | })
|
|---|
| 548 | (type: [am = p]
|
|---|
| 549 | {exp coef:0} = {
|
|---|
| 550 | 0.39900000000E-01 1.0000000000
|
|---|
| 551 | })
|
|---|
| 552 | (type: [(am = d puream = 1)]
|
|---|
| 553 | {exp coef:0} = {
|
|---|
| 554 | 0.47900000000 1.0000000000
|
|---|
| 555 | })
|
|---|
| 556 | (type: [(am = d puream = 1)]
|
|---|
| 557 | {exp coef:0} = {
|
|---|
| 558 | 0.15200000000 1.0000000000
|
|---|
| 559 | })
|
|---|
| 560 | ]
|
|---|
| 561 | %
|
|---|
| 562 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 563 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 564 | chlorine: "aug-cc-pVDZ": [
|
|---|
| 565 | (type: [am = s am = s am = s]
|
|---|
| 566 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 567 | 127900.00000 0.24115300000E-03 -0.67892200000E-04 0.20498600000E-04
|
|---|
| 568 | 19170.000000 0.18709500000E-02 -0.52183600000E-03 0.15829800000E-03
|
|---|
| 569 | 4363.0000000 0.97082700000E-02 -0.27651300000E-02 0.83363900000E-03
|
|---|
| 570 | 1236.0000000 0.39315300000E-01 -0.11153700000E-01 0.33988000000E-02
|
|---|
| 571 | 403.60000000 0.12593200000 -0.38591900000E-01 0.11673800000E-01
|
|---|
| 572 | 145.70000000 0.29934100000 -0.99484800000E-01 0.30962200000E-01
|
|---|
| 573 | 56.810000000 0.42188600000 -0.20139200000 0.62953300000E-01
|
|---|
| 574 | 23.230000000 0.23720100000 -0.13031300000 0.46025700000E-01
|
|---|
| 575 | 6.6440000000 0.19153100000E-01 0.50944300000 -0.21931200000
|
|---|
| 576 | 2.5750000000 -0.33479200000E-02 0.61072500000 -0.40877300000
|
|---|
| 577 | 0.53710000000 0.92988300000E-03 0.42154900000E-01 0.63846500000
|
|---|
| 578 | })
|
|---|
| 579 | (type: [am = s]
|
|---|
| 580 | {exp coef:0} = {
|
|---|
| 581 | 0.19380000000 1.0000000000
|
|---|
| 582 | })
|
|---|
| 583 | (type: [am = s]
|
|---|
| 584 | {exp coef:0} = {
|
|---|
| 585 | 0.60800000000E-01 1.0000000000
|
|---|
| 586 | })
|
|---|
| 587 | (type: [am = p am = p]
|
|---|
| 588 | {exp coef:0 coef:1} = {
|
|---|
| 589 | 417.60000000 0.52598200000E-02 -0.14357000000E-02
|
|---|
| 590 | 98.330000000 0.39833200000E-01 -0.10779600000E-01
|
|---|
| 591 | 31.040000000 0.16465500000 -0.47007500000E-01
|
|---|
| 592 | 11.190000000 0.38732200000 -0.11103000000
|
|---|
| 593 | 4.2490000000 0.45707200000 -0.15327500000
|
|---|
| 594 | 1.6240000000 0.15163600000 0.89460900000E-01
|
|---|
| 595 | 0.53220000000 0.18161500000E-02 0.57944400000
|
|---|
| 596 | })
|
|---|
| 597 | (type: [am = p]
|
|---|
| 598 | {exp coef:0} = {
|
|---|
| 599 | 0.16200000000 1.0000000000
|
|---|
| 600 | })
|
|---|
| 601 | (type: [am = p]
|
|---|
| 602 | {exp coef:0} = {
|
|---|
| 603 | 0.46600000000E-01 1.0000000000
|
|---|
| 604 | })
|
|---|
| 605 | (type: [(am = d puream = 1)]
|
|---|
| 606 | {exp coef:0} = {
|
|---|
| 607 | 0.60000000000 1.0000000000
|
|---|
| 608 | })
|
|---|
| 609 | (type: [(am = d puream = 1)]
|
|---|
| 610 | {exp coef:0} = {
|
|---|
| 611 | 0.19600000000 1.0000000000
|
|---|
| 612 | })
|
|---|
| 613 | ]
|
|---|
| 614 | %
|
|---|
| 615 | % BASIS SET: (12s,8p,1d) -> [4s,3p,1d]
|
|---|
| 616 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 617 | argon: "aug-cc-pVDZ": [
|
|---|
| 618 | (type: [am = s am = s am = s]
|
|---|
| 619 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 620 | 145700.00000 0.23670000000E-03 -0.67491000000E-04 0.21045700000E-04
|
|---|
| 621 | 21840.000000 0.18352300000E-02 -0.51852200000E-03 0.16256500000E-03
|
|---|
| 622 | 4972.0000000 0.95286000000E-02 -0.27482500000E-02 0.85546300000E-03
|
|---|
| 623 | 1408.0000000 0.38628300000E-01 -0.11100700000E-01 0.34974500000E-02
|
|---|
| 624 | 459.70000000 0.12408100000 -0.38482000000E-01 0.12015600000E-01
|
|---|
| 625 | 165.90000000 0.29647100000 -0.99759900000E-01 0.32136800000E-01
|
|---|
| 626 | 64.690000000 0.42206800000 -0.20308800000 0.65527900000E-01
|
|---|
| 627 | 26.440000000 0.24171100000 -0.13560800000 0.49937000000E-01
|
|---|
| 628 | 7.6280000000 0.20050900000E-01 0.50719500000 -0.22976900000
|
|---|
| 629 | 2.9960000000 -0.36100000000E-02 0.61289800000 -0.42100600000
|
|---|
| 630 | 0.65040000000 0.97560700000E-03 0.44296800000E-01 0.64233100000
|
|---|
| 631 | })
|
|---|
| 632 | (type: [am = s]
|
|---|
| 633 | {exp coef:0} = {
|
|---|
| 634 | 0.23370000000 1.0000000000
|
|---|
| 635 | })
|
|---|
| 636 | (type: [am = s]
|
|---|
| 637 | {exp coef:0} = {
|
|---|
| 638 | 0.70900000000E-01 1.0000000000
|
|---|
| 639 | })
|
|---|
| 640 | (type: [am = p am = p]
|
|---|
| 641 | {exp coef:0 coef:1} = {
|
|---|
| 642 | 453.70000000 0.57055500000E-02 -0.16065500000E-02
|
|---|
| 643 | 106.80000000 0.43046000000E-01 -0.12171400000E-01
|
|---|
| 644 | 33.730000000 0.17659100000 -0.52078900000E-01
|
|---|
| 645 | 12.130000000 0.40686300000 -0.12373700000
|
|---|
| 646 | 4.5940000000 0.45254900000 -0.15161900000
|
|---|
| 647 | 1.6780000000 0.12280100000 0.14242500000
|
|---|
| 648 | 0.59090000000 -0.44599600000E-02 0.58450100000
|
|---|
| 649 | })
|
|---|
| 650 | (type: [am = p]
|
|---|
| 651 | {exp coef:0} = {
|
|---|
| 652 | 0.18520000000 1.0000000000
|
|---|
| 653 | })
|
|---|
| 654 | (type: [am = p]
|
|---|
| 655 | {exp coef:0} = {
|
|---|
| 656 | 0.53300000000E-01 1.0000000000
|
|---|
| 657 | })
|
|---|
| 658 | (type: [(am = d puream = 1)]
|
|---|
| 659 | {exp coef:0} = {
|
|---|
| 660 | 0.73800000000 1.0000000000
|
|---|
| 661 | })
|
|---|
| 662 | (type: [(am = d puream = 1)]
|
|---|
| 663 | {exp coef:0} = {
|
|---|
| 664 | 0.24000000000 1.0000000000
|
|---|
| 665 | })
|
|---|
| 666 | ]
|
|---|
| 667 | %
|
|---|
| 668 | % BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
|
|---|
| 669 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 670 | gallium: "aug-cc-pVDZ": [
|
|---|
| 671 | (type: [am = s am = s am = s am = s]
|
|---|
| 672 | {exp coef:0 coef:1 coef:2 coef:3} = {
|
|---|
| 673 | 485130.00000 0.20680000000E-03 -0.64300000000E-04 0.24500000000E-04 -0.57000000000E-05
|
|---|
| 674 | 72719.000000 0.16047000000E-02 -0.49540000000E-03 0.18950000000E-03 -0.44000000000E-04
|
|---|
| 675 | 16552.000000 0.83402000000E-02 -0.26208000000E-02 0.99640000000E-03 -0.23050000000E-03
|
|---|
| 676 | 4687.8000000 0.34024800000E-01 -0.10683900000E-01 0.41082000000E-02 -0.95440000000E-03
|
|---|
| 677 | 1529.1000000 0.11116990000 -0.37412300000E-01 0.14293800000E-01 -0.33055000000E-02
|
|---|
| 678 | 551.81000000 0.27539300000 -0.10096360000 0.39803400000E-01 -0.92888000000E-02
|
|---|
| 679 | 215.18000000 0.42126280000 -0.21451410000 0.85594000000E-01 -0.19864400000E-01
|
|---|
| 680 | 88.174000000 0.27389060000 -0.17522970000 0.79630500000E-01 -0.19088800000E-01
|
|---|
| 681 | 27.154000000 0.28372000000E-01 0.48315990000 -0.29391070000 0.73235600000E-01
|
|---|
| 682 | 11.503000000 -0.62931000000E-02 0.63236770000 -0.52639140000 0.13415260000
|
|---|
| 683 | 3.3018000000 0.20606000000E-02 0.68494200000E-01 0.58642490000 -0.18319290000
|
|---|
| 684 | 1.3314000000 -0.92690000000E-03 -0.11871200000E-01 0.67263470000 -0.35713080000
|
|---|
| 685 | 0.19316000000 0.22730000000E-03 0.26652000000E-02 0.27612300000E-01 0.62460130000
|
|---|
| 686 | })
|
|---|
| 687 | (type: [am = s]
|
|---|
| 688 | {exp coef:0} = {
|
|---|
| 689 | 0.70895000000E-01 1.0000000000
|
|---|
| 690 | })
|
|---|
| 691 | (type: [am = s]
|
|---|
| 692 | {exp coef:0} = {
|
|---|
| 693 | 0.24348000000E-01 1.0000000000
|
|---|
| 694 | })
|
|---|
| 695 | (type: [am = p am = p am = p]
|
|---|
| 696 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 697 | 3248.6000000 0.15260000000E-02 -0.58030000000E-03 0.95000000000E-04
|
|---|
| 698 | 769.97000000 0.12748600000E-01 -0.48647000000E-02 0.78320000000E-03
|
|---|
| 699 | 248.20000000 0.63374200000E-01 -0.24839400000E-01 0.40855000000E-02
|
|---|
| 700 | 93.364000000 0.20657750000 -0.84175900000E-01 0.13598700000E-01
|
|---|
| 701 | 38.251000000 0.40929630000 -0.18008850000 0.30269500000E-01
|
|---|
| 702 | 16.422000000 0.39191830000 -0.15855550000 0.24179000000E-01
|
|---|
| 703 | 6.7918000000 0.10294410000 0.23553760000 -0.42377700000E-01
|
|---|
| 704 | 2.8336000000 -0.72030000000E-03 0.58205870000 -0.12656610000
|
|---|
| 705 | 1.1062000000 0.20950000000E-02 0.33666190000 -0.49944400000E-01
|
|---|
| 706 | 0.22250000000 -0.32900000000E-03 0.17191200000E-01 0.44941990000
|
|---|
| 707 | })
|
|---|
| 708 | (type: [am = p]
|
|---|
| 709 | {exp coef:0} = {
|
|---|
| 710 | 0.61772000000E-01 1.0000000000
|
|---|
| 711 | })
|
|---|
| 712 | (type: [am = p]
|
|---|
| 713 | {exp coef:0} = {
|
|---|
| 714 | 0.15164000000E-01 1.0000000000
|
|---|
| 715 | })
|
|---|
| 716 | (type: [(am = d puream = 1)]
|
|---|
| 717 | {exp coef:0} = {
|
|---|
| 718 | 65.337000000 0.27382500000E-01
|
|---|
| 719 | 18.497000000 0.15108050000
|
|---|
| 720 | 6.3150000000 0.37492170000
|
|---|
| 721 | 2.1635000000 0.47507990000
|
|---|
| 722 | 0.66675000000 0.29827500000
|
|---|
| 723 | })
|
|---|
| 724 | (type: [(am = d puream = 1)]
|
|---|
| 725 | {exp coef:0} = {
|
|---|
| 726 | 0.18840000000 1.0000000000
|
|---|
| 727 | })
|
|---|
| 728 | (type: [(am = d puream = 1)]
|
|---|
| 729 | {exp coef:0} = {
|
|---|
| 730 | 0.53700000000E-01 1.0000000000
|
|---|
| 731 | })
|
|---|
| 732 | ]
|
|---|
| 733 | %
|
|---|
| 734 | % BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
|
|---|
| 735 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 736 | germanium: "aug-cc-pVDZ": [
|
|---|
| 737 | (type: [am = s am = s am = s am = s]
|
|---|
| 738 | {exp coef:0 coef:1 coef:2 coef:3} = {
|
|---|
| 739 | 521800.00000 0.20450000000E-03 -0.63800000000E-04 0.24600000000E-04 -0.63000000000E-05
|
|---|
| 740 | 78214.000000 0.15868000000E-02 -0.49160000000E-03 0.19000000000E-03 -0.48600000000E-04
|
|---|
| 741 | 17803.000000 0.82480000000E-02 -0.26002000000E-02 0.99930000000E-03 -0.25530000000E-03
|
|---|
| 742 | 5041.9000000 0.33664900000E-01 -0.10608000000E-01 0.41200000000E-02 -0.10560000000E-02
|
|---|
| 743 | 1644.5000000 0.11012490000 -0.37160200000E-01 0.14355700000E-01 -0.36674000000E-02
|
|---|
| 744 | 593.43000000 0.27356070000 -0.10057900000 0.40037500000E-01 -0.10305300000E-01
|
|---|
| 745 | 231.36000000 0.42106700000 -0.21439770000 0.86579400000E-01 -0.22220000000E-01
|
|---|
| 746 | 94.762000000 0.27667910000 -0.17826170000 0.81586100000E-01 -0.21527500000E-01
|
|---|
| 747 | 29.274000000 0.29218000000E-01 0.47774040000 -0.29347700000 0.80675200000E-01
|
|---|
| 748 | 12.450000000 -0.65903000000E-02 0.63559830000 -0.53679830000 0.15249580000
|
|---|
| 749 | 3.6463000000 0.22430000000E-02 0.72217400000E-01 0.56379850000 -0.19805280000
|
|---|
| 750 | 1.5025000000 -0.10382000000E-02 -0.12726500000E-01 0.69471820000 -0.40739540000
|
|---|
| 751 | 0.24503000000 0.26950000000E-03 0.29608000000E-02 0.31573000000E-01 0.64772880000
|
|---|
| 752 | })
|
|---|
| 753 | (type: [am = s]
|
|---|
| 754 | {exp coef:0} = {
|
|---|
| 755 | 0.91594000000E-01 1.0000000000
|
|---|
| 756 | })
|
|---|
| 757 | (type: [am = s]
|
|---|
| 758 | {exp coef:0} = {
|
|---|
| 759 | 0.33961000000E-01 1.0000000000
|
|---|
| 760 | })
|
|---|
| 761 | (type: [am = p am = p am = p]
|
|---|
| 762 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 763 | 3568.1000000 0.14591000000E-02 -0.56300000000E-03 0.11150000000E-03
|
|---|
| 764 | 845.72000000 0.12217600000E-01 -0.47354000000E-02 0.92120000000E-03
|
|---|
| 765 | 272.74000000 0.61049000000E-01 -0.24264300000E-01 0.48273000000E-02
|
|---|
| 766 | 102.68000000 0.20080390000 -0.83090000000E-01 0.16227200000E-01
|
|---|
| 767 | 42.148000000 0.40389420000 -0.18002470000 0.36635400000E-01
|
|---|
| 768 | 18.149000000 0.39700270000 -0.16632950000 0.30786700000E-01
|
|---|
| 769 | 7.5934000000 0.11054810000 0.21937170000 -0.48064300000E-01
|
|---|
| 770 | 3.1964000000 0.76800000000E-04 0.58202390000 -0.15598040000
|
|---|
| 771 | 1.2743000000 0.21263000000E-02 0.34777200000 -0.63237000000E-01
|
|---|
| 772 | 0.28258000000 -0.37440000000E-03 0.19245500000E-01 0.50408190000
|
|---|
| 773 | })
|
|---|
| 774 | (type: [am = p]
|
|---|
| 775 | {exp coef:0} = {
|
|---|
| 776 | 0.84090000000E-01 1.0000000000
|
|---|
| 777 | })
|
|---|
| 778 | (type: [am = p]
|
|---|
| 779 | {exp coef:0} = {
|
|---|
| 780 | 0.23945000000E-01 1.0000000000
|
|---|
| 781 | })
|
|---|
| 782 | (type: [(am = d puream = 1)]
|
|---|
| 783 | {exp coef:0} = {
|
|---|
| 784 | 74.762000000 0.25768400000E-01
|
|---|
| 785 | 21.302000000 0.14544210000
|
|---|
| 786 | 7.3436000000 0.37137210000
|
|---|
| 787 | 2.5651000000 0.48000020000
|
|---|
| 788 | 0.81970000000 0.28968000000
|
|---|
| 789 | })
|
|---|
| 790 | (type: [(am = d puream = 1)]
|
|---|
| 791 | {exp coef:0} = {
|
|---|
| 792 | 0.24700000000 1.0000000000
|
|---|
| 793 | })
|
|---|
| 794 | (type: [(am = d puream = 1)]
|
|---|
| 795 | {exp coef:0} = {
|
|---|
| 796 | 0.77100000000E-01 1.0000000000
|
|---|
| 797 | })
|
|---|
| 798 | ]
|
|---|
| 799 | %
|
|---|
| 800 | % BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
|
|---|
| 801 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 802 | arsenic: "aug-cc-pVDZ": [
|
|---|
| 803 | (type: [am = s am = s am = s am = s]
|
|---|
| 804 | {exp coef:0 coef:1 coef:2 coef:3} = {
|
|---|
| 805 | 559583.79000 0.20240000000E-03 -0.63400000000E-04 0.24600000000E-04 -0.68000000000E-05
|
|---|
| 806 | 83879.330000 0.15709000000E-02 -0.48830000000E-03 0.19070000000E-03 -0.52500000000E-04
|
|---|
| 807 | 19092.668000 0.81662000000E-02 -0.25821000000E-02 0.10031000000E-02 -0.27560000000E-03
|
|---|
| 808 | 5407.3925000 0.33339900000E-01 -0.10540200000E-01 0.41353000000E-02 -0.11389000000E-02
|
|---|
| 809 | 1763.7559000 0.10917260000 -0.36932500000E-01 0.14425900000E-01 -0.39646000000E-02
|
|---|
| 810 | 636.45672000 0.27188530000 -0.10023550000 0.40296200000E-01 -0.11142300000E-01
|
|---|
| 811 | 248.08843000 0.42085090000 -0.21429480000 0.87567000000E-01 -0.24199100000E-01
|
|---|
| 812 | 101.57851000 0.27922570000 -0.18105260000 0.83517800000E-01 -0.23633900000E-01
|
|---|
| 813 | 31.475513000 0.30030100000E-01 0.47254100000 -0.29329350000 0.86631700000E-01
|
|---|
| 814 | 13.437282000 -0.68804000000E-02 0.63861940000 -0.54705200000 0.16858390000
|
|---|
| 815 | 4.0086900000 0.24240000000E-02 0.75810700000E-01 0.54387380000 -0.20914250000
|
|---|
| 816 | 1.6849290000 -0.11491000000E-02 -0.13527800000E-01 0.71435910000 -0.45009180000
|
|---|
| 817 | 0.30001900000 0.30950000000E-03 0.31970000000E-02 0.35344300000E-01 0.66039780000
|
|---|
| 818 | })
|
|---|
| 819 | (type: [am = s]
|
|---|
| 820 | {exp coef:0} = {
|
|---|
| 821 | 0.11358700000 1.0000000000
|
|---|
| 822 | })
|
|---|
| 823 | (type: [am = s]
|
|---|
| 824 | {exp coef:0} = {
|
|---|
| 825 | 0.41152000000E-01 1.0000000000
|
|---|
| 826 | })
|
|---|
| 827 | (type: [am = p am = p am = p]
|
|---|
| 828 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 829 | 3886.3564000 0.14097000000E-02 -0.55190000000E-03 0.12360000000E-03
|
|---|
| 830 | 921.20201000 0.11827700000E-01 -0.46550000000E-02 0.10240000000E-02
|
|---|
| 831 | 297.19319000 0.59328000000E-01 -0.23917600000E-01 0.53805000000E-02
|
|---|
| 832 | 111.97508000 0.19651150000 -0.82562700000E-01 0.18244300000E-01
|
|---|
| 833 | 46.034621000 0.39978910000 -0.18067910000 0.41597900000E-01
|
|---|
| 834 | 19.874194000 0.40046530000 -0.17248480000 0.36299800000E-01
|
|---|
| 835 | 8.3860880000 0.11641960000 0.20867000000 -0.52356900000E-01
|
|---|
| 836 | 3.5587280000 0.69180000000E-03 0.58236220000 -0.17916670000
|
|---|
| 837 | 1.4472820000 0.21633000000E-02 0.35374650000 -0.74047700000E-01
|
|---|
| 838 | 0.34777900000 -0.41500000000E-03 0.20643900000E-01 0.53580940000
|
|---|
| 839 | })
|
|---|
| 840 | (type: [am = p]
|
|---|
| 841 | {exp coef:0} = {
|
|---|
| 842 | 0.10769900000 1.0000000000
|
|---|
| 843 | })
|
|---|
| 844 | (type: [am = p]
|
|---|
| 845 | {exp coef:0} = {
|
|---|
| 846 | 0.31268000000E-01 1.0000000000
|
|---|
| 847 | })
|
|---|
| 848 | (type: [(am = d puream = 1)]
|
|---|
| 849 | {exp coef:0} = {
|
|---|
| 850 | 84.424234000 0.24528800000E-01
|
|---|
| 851 | 24.181589000 0.14113400000
|
|---|
| 852 | 8.4017770000 0.36875790000
|
|---|
| 853 | 2.9805020000 0.48406260000
|
|---|
| 854 | 0.97900300000 0.28244340000
|
|---|
| 855 | })
|
|---|
| 856 | (type: [(am = d puream = 1)]
|
|---|
| 857 | {exp coef:0} = {
|
|---|
| 858 | 0.30980000000 1.0000000000
|
|---|
| 859 | })
|
|---|
| 860 | (type: [(am = d puream = 1)]
|
|---|
| 861 | {exp coef:0} = {
|
|---|
| 862 | 0.10780000000 1.0000000000
|
|---|
| 863 | })
|
|---|
| 864 | ]
|
|---|
| 865 | %
|
|---|
| 866 | % BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
|
|---|
| 867 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 868 | selenium: "aug-cc-pVDZ": [
|
|---|
| 869 | (type: [am = s am = s am = s am = s]
|
|---|
| 870 | {exp coef:0 coef:1 coef:2 coef:3} = {
|
|---|
| 871 | 598990.00000 0.20040000000E-03 -0.62900000000E-04 0.24700000000E-04 -0.72000000000E-05
|
|---|
| 872 | 89783.000000 0.15554000000E-02 -0.48500000000E-03 0.19130000000E-03 -0.55900000000E-04
|
|---|
| 873 | 20435.000000 0.80872000000E-02 -0.25644000000E-02 0.10068000000E-02 -0.29380000000E-03
|
|---|
| 874 | 5786.9000000 0.33034400000E-01 -0.10476100000E-01 0.41514000000E-02 -0.12136000000E-02
|
|---|
| 875 | 1887.3000000 0.10829240000 -0.36722300000E-01 0.14499100000E-01 -0.42340000000E-02
|
|---|
| 876 | 680.97000000 0.27033610000 -0.99922500000E-01 0.40565800000E-01 -0.11903500000E-01
|
|---|
| 877 | 265.39000000 0.42062360000 -0.21419730000 0.88536400000E-01 -0.26020600000E-01
|
|---|
| 878 | 108.63000000 0.28159220000 -0.18365930000 0.85421200000E-01 -0.25614800000E-01
|
|---|
| 879 | 33.760000000 0.30811000000E-01 0.46754540000 -0.29325810000 0.91942700000E-01
|
|---|
| 880 | 14.465000000 -0.71617000000E-02 0.64147400000 -0.55707270000 0.18387000000
|
|---|
| 881 | 4.3890000000 0.26022000000E-02 0.79256900000E-01 0.52614360000 -0.21884610000
|
|---|
| 882 | 1.8783000000 -0.12583000000E-02 -0.14269700000E-01 0.73203710000 -0.48965240000
|
|---|
| 883 | 0.35859000000 0.34650000000E-03 0.33792000000E-02 0.38824600000E-01 0.67758180000
|
|---|
| 884 | })
|
|---|
| 885 | (type: [am = s]
|
|---|
| 886 | {exp coef:0} = {
|
|---|
| 887 | 0.13649000000 1.0000000000
|
|---|
| 888 | })
|
|---|
| 889 | (type: [am = s]
|
|---|
| 890 | {exp coef:0} = {
|
|---|
| 891 | 0.48747000000E-01 1.0000000000
|
|---|
| 892 | })
|
|---|
| 893 | (type: [am = p am = p am = p]
|
|---|
| 894 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 895 | 4135.6000000 0.14127000000E-02 -0.56100000000E-03 0.13660000000E-03
|
|---|
| 896 | 980.34000000 0.11858800000E-01 -0.47340000000E-02 0.11308000000E-02
|
|---|
| 897 | 316.35000000 0.59515300000E-01 -0.24350400000E-01 0.59581000000E-02
|
|---|
| 898 | 119.25000000 0.19722010000 -0.84107100000E-01 0.20186600000E-01
|
|---|
| 899 | 49.068000000 0.40074390000 -0.18413840000 0.46193900000E-01
|
|---|
| 900 | 21.212000000 0.39947400000 -0.17350040000 0.39405000000E-01
|
|---|
| 901 | 8.9462000000 0.11533640000 0.21672630000 -0.59284600000E-01
|
|---|
| 902 | 3.8236000000 0.22190000000E-03 0.58500990000 -0.20146630000
|
|---|
| 903 | 1.5883000000 0.22838000000E-02 0.34168160000 -0.68782100000E-01
|
|---|
| 904 | 0.40969000000 -0.47560000000E-03 0.19912500000E-01 0.55959440000
|
|---|
| 905 | })
|
|---|
| 906 | (type: [am = p]
|
|---|
| 907 | {exp coef:0} = {
|
|---|
| 908 | 0.12459000000 1.0000000000
|
|---|
| 909 | })
|
|---|
| 910 | (type: [am = p]
|
|---|
| 911 | {exp coef:0} = {
|
|---|
| 912 | 0.35492000000E-01 1.0000000000
|
|---|
| 913 | })
|
|---|
| 914 | (type: [(am = d puream = 1)]
|
|---|
| 915 | {exp coef:0} = {
|
|---|
| 916 | 94.472000000 0.23498200000E-01
|
|---|
| 917 | 27.180000000 0.13751830000
|
|---|
| 918 | 9.5068000000 0.36648240000
|
|---|
| 919 | 3.4168000000 0.48747170000
|
|---|
| 920 | 1.1479000000 0.27657690000
|
|---|
| 921 | })
|
|---|
| 922 | (type: [(am = d puream = 1)]
|
|---|
| 923 | {exp coef:0} = {
|
|---|
| 924 | 0.36820000000 1.0000000000
|
|---|
| 925 | })
|
|---|
| 926 | (type: [(am = d puream = 1)]
|
|---|
| 927 | {exp coef:0} = {
|
|---|
| 928 | 0.12830000000 1.0000000000
|
|---|
| 929 | })
|
|---|
| 930 | ]
|
|---|
| 931 | %
|
|---|
| 932 | % BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
|
|---|
| 933 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 934 | bromine: "aug-cc-pVDZ": [
|
|---|
| 935 | (type: [am = s am = s am = s am = s]
|
|---|
| 936 | {exp coef:0 coef:1 coef:2 coef:3} = {
|
|---|
| 937 | 640100.00000 0.19840000000E-03 -0.62500000000E-04 0.24800000000E-04 -0.76000000000E-05
|
|---|
| 938 | 95938.000000 0.15400000000E-02 -0.48160000000E-03 0.19190000000E-03 -0.58800000000E-04
|
|---|
| 939 | 21833.000000 0.80096000000E-02 -0.25466000000E-02 0.10100000000E-02 -0.30920000000E-03
|
|---|
| 940 | 6181.9000000 0.32734100000E-01 -0.10411200000E-01 0.41659000000E-02 -0.12766000000E-02
|
|---|
| 941 | 2015.7000000 0.10744800000 -0.36517900000E-01 0.14568300000E-01 -0.44634000000E-02
|
|---|
| 942 | 727.10000000 0.26889460000 -0.99629500000E-01 0.40834500000E-01 -0.12557500000E-01
|
|---|
| 943 | 283.28000000 0.42044110000 -0.21413100000 0.89485900000E-01 -0.27614500000E-01
|
|---|
| 944 | 115.91000000 0.28380410000 -0.18609110000 0.87278600000E-01 -0.27394500000E-01
|
|---|
| 945 | 36.124000000 0.31545500000E-01 0.46282610000 -0.29336440000 0.96409400000E-01
|
|---|
| 946 | 15.532000000 -0.74268000000E-02 0.64411410000 -0.56671090000 0.19768710000
|
|---|
| 947 | 4.7857000000 0.27728000000E-02 0.82550200000E-01 0.51056580000 -0.22666930000
|
|---|
| 948 | 2.0817000000 -0.13635000000E-02 -0.14969400000E-01 0.74772140000 -0.52411650000
|
|---|
| 949 | 0.42028000000 0.38120000000E-03 0.35288000000E-02 0.42151200000E-01 0.68898650000
|
|---|
| 950 | })
|
|---|
| 951 | (type: [am = s]
|
|---|
| 952 | {exp coef:0} = {
|
|---|
| 953 | 0.16069000000 1.0000000000
|
|---|
| 954 | })
|
|---|
| 955 | (type: [am = s]
|
|---|
| 956 | {exp coef:0} = {
|
|---|
| 957 | 0.56946000000E-01 1.0000000000
|
|---|
| 958 | })
|
|---|
| 959 | (type: [am = p am = p am = p]
|
|---|
| 960 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 961 | 4340.8000000 0.14448000000E-02 -0.58190000000E-03 0.15180000000E-03
|
|---|
| 962 | 1028.9000000 0.12128800000E-01 -0.49065000000E-02 0.12563000000E-02
|
|---|
| 963 | 332.02000000 0.60807700000E-01 -0.25251400000E-01 0.66224000000E-02
|
|---|
| 964 | 125.16000000 0.20093580000 -0.86944500000E-01 0.22381600000E-01
|
|---|
| 965 | 51.511000000 0.40474190000 -0.18934220000 0.50971700000E-01
|
|---|
| 966 | 22.281000000 0.39571510000 -0.17108820000 0.41400900000E-01
|
|---|
| 967 | 9.3417000000 0.11022130000 0.23687550000 -0.70397000000E-01
|
|---|
| 968 | 4.0132000000 -0.90900000000E-03 0.58984000000 -0.22325400000
|
|---|
| 969 | 1.7002000000 0.24832000000E-02 0.31719440000 -0.56417900000E-01
|
|---|
| 970 | 0.47194000000 -0.57440000000E-03 0.17983300000E-01 0.58080790000
|
|---|
| 971 | })
|
|---|
| 972 | (type: [am = p]
|
|---|
| 973 | {exp coef:0} = {
|
|---|
| 974 | 0.14421000000 1.0000000000
|
|---|
| 975 | })
|
|---|
| 976 | (type: [am = p]
|
|---|
| 977 | {exp coef:0} = {
|
|---|
| 978 | 0.41049000000E-01 1.0000000000
|
|---|
| 979 | })
|
|---|
| 980 | (type: [(am = d puream = 1)]
|
|---|
| 981 | {exp coef:0} = {
|
|---|
| 982 | 104.83000000 0.22658300000E-01
|
|---|
| 983 | 30.272000000 0.13458950000
|
|---|
| 984 | 10.649000000 0.36471810000
|
|---|
| 985 | 3.8696000000 0.49041960000
|
|---|
| 986 | 1.3239000000 0.27138850000
|
|---|
| 987 | })
|
|---|
| 988 | (type: [(am = d puream = 1)]
|
|---|
| 989 | {exp coef:0} = {
|
|---|
| 990 | 0.40980000000 1.0000000000
|
|---|
| 991 | })
|
|---|
| 992 | (type: [(am = d puream = 1)]
|
|---|
| 993 | {exp coef:0} = {
|
|---|
| 994 | 0.17190000000 1.0000000000
|
|---|
| 995 | })
|
|---|
| 996 | ]
|
|---|
| 997 | %
|
|---|
| 998 | % BASIS SET: (14s,11p,6d) -> [5s,4p,2d]
|
|---|
| 999 | % AUGMENTING FUNCTIONS: Diffuse (1s,1p,1d)
|
|---|
| 1000 | krypton: "aug-cc-pVDZ": [
|
|---|
| 1001 | (type: [am = s am = s am = s am = s]
|
|---|
| 1002 | {exp coef:0 coef:1 coef:2 coef:3} = {
|
|---|
| 1003 | 681358.82000 0.19690000000E-03 -0.62200000000E-04 0.24900000000E-04 -0.79000000000E-05
|
|---|
| 1004 | 102126.48000 0.15286000000E-02 -0.47940000000E-03 0.19280000000E-03 -0.61400000000E-04
|
|---|
| 1005 | 23243.710000 0.79500000000E-02 -0.25341000000E-02 0.10149000000E-02 -0.32300000000E-03
|
|---|
| 1006 | 6582.0073000 0.32493800000E-01 -0.10363600000E-01 0.41857000000E-02 -0.13330000000E-02
|
|---|
| 1007 | 2146.4286000 0.10672400000 -0.36351600000E-01 0.14645900000E-01 -0.46672000000E-02
|
|---|
| 1008 | 774.33782000 0.26757010000 -0.99373700000E-01 0.41107000000E-01 -0.13135200000E-01
|
|---|
| 1009 | 301.67020000 0.42018510000 -0.21406100000 0.90395500000E-01 -0.29034200000E-01
|
|---|
| 1010 | 123.41184000 0.28580150000 -0.18831920000 0.89062300000E-01 -0.29017300000E-01
|
|---|
| 1011 | 38.567551000 0.32246100000E-01 0.45838160000 -0.29357180000 0.10026640000
|
|---|
| 1012 | 16.637379000 -0.76828000000E-02 0.64656640000 -0.57596980000 0.21038180000
|
|---|
| 1013 | 5.1987950000 0.29393000000E-02 0.85657900000E-01 0.49685780000 -0.23324710000
|
|---|
| 1014 | 2.2948140000 -0.14662000000E-02 -0.15612300000E-01 0.76168950000 -0.55464970000
|
|---|
| 1015 | 0.48521100000 0.41440000000E-03 0.36490000000E-02 0.45326700000E-01 0.69695220000
|
|---|
| 1016 | })
|
|---|
| 1017 | (type: [am = s]
|
|---|
| 1018 | {exp coef:0} = {
|
|---|
| 1019 | 0.18627000000 1.0000000000
|
|---|
| 1020 | })
|
|---|
| 1021 | (type: [am = s]
|
|---|
| 1022 | {exp coef:0} = {
|
|---|
| 1023 | 0.65145000000E-01 1.0000000000
|
|---|
| 1024 | })
|
|---|
| 1025 | (type: [am = p am = p am = p]
|
|---|
| 1026 | {exp coef:0 coef:1 coef:2} = {
|
|---|
| 1027 | 4474.2699000 0.15195000000E-02 -0.62080000000E-03 0.17010000000E-03
|
|---|
| 1028 | 1060.5790000 0.12742400000E-01 -0.52212000000E-02 0.14064000000E-02
|
|---|
| 1029 | 342.20812000 0.63646500000E-01 -0.26846300000E-01 0.73963000000E-02
|
|---|
| 1030 | 128.99842000 0.20856350000 -0.91582300000E-01 0.24825400000E-01
|
|---|
| 1031 | 53.087222000 0.41224230000 -0.19681640000 0.55715500000E-01
|
|---|
| 1032 | 22.959425000 0.38781030000 -0.16347500000 0.41213200000E-01
|
|---|
| 1033 | 9.5073000000 0.10038200000 0.27382040000 -0.87605700000E-01
|
|---|
| 1034 | 4.0830550000 -0.25078000000E-02 0.59815920000 -0.24405860000
|
|---|
| 1035 | 1.7504460000 0.27139000000E-02 0.27504530000 -0.29500700000E-01
|
|---|
| 1036 | 0.52919000000 -0.69770000000E-03 0.12770600000E-01 0.60122950000
|
|---|
| 1037 | })
|
|---|
| 1038 | (type: [am = p]
|
|---|
| 1039 | {exp coef:0} = {
|
|---|
| 1040 | 0.16436900000 1.0000000000
|
|---|
| 1041 | })
|
|---|
| 1042 | (type: [am = p]
|
|---|
| 1043 | {exp coef:0} = {
|
|---|
| 1044 | 0.46606000000E-01 1.0000000000
|
|---|
| 1045 | })
|
|---|
| 1046 | (type: [(am = d puream = 1)]
|
|---|
| 1047 | {exp coef:0} = {
|
|---|
| 1048 | 115.52532000 0.21955700000E-01
|
|---|
| 1049 | 33.465246000 0.13216200000
|
|---|
| 1050 | 11.830459000 0.36334840000
|
|---|
| 1051 | 4.3397710000 0.49295820000
|
|---|
| 1052 | 1.5075240000 0.26675600000
|
|---|
| 1053 | })
|
|---|
| 1054 | (type: [(am = d puream = 1)]
|
|---|
| 1055 | {exp coef:0} = {
|
|---|
| 1056 | 0.50300000000 1.0000000000
|
|---|
| 1057 | })
|
|---|
| 1058 | (type: [(am = d puream = 1)]
|
|---|
| 1059 | {exp coef:0} = {
|
|---|
| 1060 | 0.21550000000 1.0000000000
|
|---|
| 1061 | })
|
|---|
| 1062 | ]
|
|---|
| 1063 | )
|
|---|
