| 1 | %BASIS "6-31++G*" 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 - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
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| 6 | %Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
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| 7 | % Pople, J. Chem. Phys. 62, 2921 (1975).
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| 8 | %Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
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| 9 | % D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
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| 10 | %K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
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| 11 | % 109, 1223 (1998)
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| 12 | %**
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| 13 | % Note: He and Ne are unpublished basis sets taken from the Gaussian
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| 14 | % program
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| 15 | %Elements Reference
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| 16 | %-------- ----------
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| 17 | %H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
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| 18 | % (1983).
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| 19 | %Elements References
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| 20 | %-------- ----------
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| 21 | %Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
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| 22 | %Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
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| 23 | % DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
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| 24 | %K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
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| 25 | % 109, 1223 (1998)
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| 26 | %**
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| 27 | % Note: He and Ne are unpublished basis sets taken from Gaussian.
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| 28 | %
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| 29 | %
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| 30 | % BASIS SET: (4s) -> [2s]
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| 31 | hydrogen: "6-31++G*": [
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| 32 | (type: [am = s]
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| 33 | {exp coef:0} = {
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| 34 | 18.731137000 0.03349460
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| 35 | 2.825393700 0.23472695
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| 36 | 0.640121700 0.81375733
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| 37 | })
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| 38 | (type: [am = s]
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| 39 | {exp coef:0} = {
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| 40 | 0.161277800 1.00000000
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| 41 | })
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| 42 | % AUGMENTING FUNCTIONS: (Diffuse s)
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| 43 | (type: [am = s]
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| 44 | {exp coef:0} = {
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| 45 | 0.03600000 1.00000000
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| 46 | })
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| 47 | ]
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| 48 | %
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| 49 | % BASIS SET: (4s) -> [2s]
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| 50 | helium: "6-31++G*": [
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| 51 | (type: [am = s]
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| 52 | {exp coef:0} = {
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| 53 | 38.421634000 0.02376600
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| 54 | 5.778030000 0.15467900
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| 55 | 1.241774000 0.46963000
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| 56 | })
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| 57 | (type: [am = s]
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| 58 | {exp coef:0} = {
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| 59 | 0.297964000 1.00000000
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| 60 | })
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| 61 | ]
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| 62 | %
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| 63 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 64 | lithium: "6-31++G*": [
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| 65 | (type: [am = s]
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| 66 | {exp coef:0} = {
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| 67 | 642.418920000 0.00214260
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| 68 | 96.798515000 0.01620890
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| 69 | 22.091121000 0.07731560
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| 70 | 6.201070300 0.24578600
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| 71 | 1.935117700 0.47018900
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| 72 | 0.636735800 0.34547080
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| 73 | })
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| 74 | (type: [am = p am = s]
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| 75 | {exp coef:1 coef:0} = {
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| 76 | 2.324918400 -0.03509170 0.00894150
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| 77 | 0.632430600 -0.19123280 0.14100950
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| 78 | 0.079053400 1.08398780 0.94536370
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| 79 | })
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| 80 | (type: [am = p am = s]
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| 81 | {exp coef:1 coef:0} = {
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| 82 | 0.035962000 1.00000000 1.00000000
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| 83 | })
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| 84 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 85 | (type: [am = p am = s]
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| 86 | {exp coef:1 coef:0} = {
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| 87 | 0.00740000 1.00000000 1.00000000
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| 88 | })
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| 89 | % AUGMENTING FUNCTIONS: (1d)
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| 90 | (type: [am = d]
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| 91 | {exp coef:0} = {
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| 92 | 0.20000000 1.00000000
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| 93 | })
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| 94 | ]
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| 95 | %
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| 96 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 97 | beryllium: "6-31++G*": [
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| 98 | (type: [am = s]
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| 99 | {exp coef:0} = {
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| 100 | 1264.585700000 0.00194480
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| 101 | 189.936810000 0.01483510
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| 102 | 43.159089000 0.07209060
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| 103 | 12.098663000 0.23715420
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| 104 | 3.806323200 0.46919870
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| 105 | 1.272890300 0.35652020
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| 106 | })
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| 107 | (type: [am = p am = s]
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| 108 | {exp coef:1 coef:0} = {
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| 109 | 3.196463100 -0.11264870 0.05598020
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| 110 | 0.747813300 -0.22950640 0.26155060
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| 111 | 0.219966300 1.18691670 0.79397230
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| 112 | })
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| 113 | (type: [am = p am = s]
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| 114 | {exp coef:1 coef:0} = {
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| 115 | 0.082309900 1.00000000 1.00000000
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| 116 | })
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| 117 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 118 | (type: [am = p am = s]
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| 119 | {exp coef:1 coef:0} = {
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| 120 | 0.02070000 1.00000000 1.00000000
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| 121 | })
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| 122 | % AUGMENTING FUNCTIONS: (1d)
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| 123 | (type: [am = d]
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| 124 | {exp coef:0} = {
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| 125 | 0.40000000 1.00000000
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| 126 | })
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| 127 | ]
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| 128 | %
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| 129 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 130 | boron: "6-31++G*": [
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| 131 | (type: [am = s]
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| 132 | {exp coef:0} = {
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| 133 | 2068.882300000 0.00186630
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| 134 | 310.649570000 0.01425150
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| 135 | 70.683033000 0.06955160
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| 136 | 19.861080000 0.23257290
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| 137 | 6.299304800 0.46707870
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| 138 | 2.127027000 0.36343140
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| 139 | })
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| 140 | (type: [am = p am = s]
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| 141 | {exp coef:1 coef:0} = {
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| 142 | 4.727971000 -0.13039380 0.07459760
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| 143 | 1.190337700 -0.13078890 0.30784670
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| 144 | 0.359411700 1.13094440 0.74345680
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| 145 | })
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| 146 | (type: [am = p am = s]
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| 147 | {exp coef:1 coef:0} = {
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| 148 | 0.126751200 1.00000000 1.00000000
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| 149 | })
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| 150 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 151 | (type: [am = p am = s]
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| 152 | {exp coef:1 coef:0} = {
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| 153 | 0.03150000 1.00000000 1.00000000
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| 154 | })
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| 155 | % AUGMENTING FUNCTIONS: (1d)
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| 156 | (type: [am = d]
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| 157 | {exp coef:0} = {
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| 158 | 0.60000000 1.00000000
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| 159 | })
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| 160 | ]
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| 161 | %
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| 162 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 163 | carbon: "6-31++G*": [
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| 164 | (type: [am = s]
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| 165 | {exp coef:0} = {
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| 166 | 3047.524900000 0.00183470
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| 167 | 457.369510000 0.01403730
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| 168 | 103.948690000 0.06884260
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| 169 | 29.210155000 0.23218440
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| 170 | 9.286663000 0.46794130
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| 171 | 3.163927000 0.36231200
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| 172 | })
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| 173 | (type: [am = p am = s]
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| 174 | {exp coef:1 coef:0} = {
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| 175 | 7.868272400 -0.11933240 0.06899910
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| 176 | 1.881288500 -0.16085420 0.31642400
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| 177 | 0.544249300 1.14345640 0.74430830
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| 178 | })
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| 179 | (type: [am = p am = s]
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| 180 | {exp coef:1 coef:0} = {
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| 181 | 0.168714400 1.00000000 1.00000000
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| 182 | })
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| 183 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 184 | (type: [am = p am = s]
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| 185 | {exp coef:1 coef:0} = {
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| 186 | 0.04380000 1.00000000 1.00000000
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| 187 | })
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| 188 | (type: [am = d]
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| 189 | {exp coef:0} = {
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| 190 | 0.80000000 1.00000000
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| 191 | })
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| 192 | ]
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| 193 | %
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| 194 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 195 | nitrogen: "6-31++G*": [
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| 196 | (type: [am = s]
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| 197 | {exp coef:0} = {
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| 198 | 4173.511000000 0.00183480
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| 199 | 627.457900000 0.01399500
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| 200 | 142.902100000 0.06858700
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| 201 | 40.234330000 0.23224100
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| 202 | 12.820210000 0.46907000
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| 203 | 4.390437000 0.36045500
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| 204 | })
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| 205 | (type: [am = p am = s]
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| 206 | {exp coef:1 coef:0} = {
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| 207 | 11.626358000 -0.11496100 0.06758000
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| 208 | 2.716280000 -0.16911800 0.32390700
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| 209 | 0.772218000 1.14585200 0.74089500
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| 210 | })
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| 211 | (type: [am = p am = s]
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| 212 | {exp coef:1 coef:0} = {
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| 213 | 0.212031300 1.00000000 1.00000000
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| 214 | })
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| 215 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 216 | (type: [am = p am = s]
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| 217 | {exp coef:1 coef:0} = {
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| 218 | 0.06390000 1.00000000 1.00000000
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| 219 | })
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| 220 | % AUGMENTING FUNCTIONS: (1d)
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| 221 | (type: [am = d]
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| 222 | {exp coef:0} = {
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| 223 | 0.80000000 1.00000000
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| 224 | })
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| 225 | ]
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| 226 | %
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| 227 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 228 | oxygen: "6-31++G*": [
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| 229 | (type: [am = s]
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| 230 | {exp coef:0} = {
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| 231 | 5484.671700000 0.00183110
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| 232 | 825.234950000 0.01395010
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| 233 | 188.046960000 0.06844510
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| 234 | 52.964500000 0.23271430
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| 235 | 16.897570000 0.47019300
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| 236 | 5.799635300 0.35852090
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| 237 | })
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| 238 | (type: [am = p am = s]
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| 239 | {exp coef:1 coef:0} = {
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| 240 | 15.539616000 -0.11077750 0.07087430
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| 241 | 3.599933600 -0.14802630 0.33975280
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| 242 | 1.013761800 1.13076700 0.72715860
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| 243 | })
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| 244 | (type: [am = p am = s]
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| 245 | {exp coef:1 coef:0} = {
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| 246 | 0.270005800 1.00000000 1.00000000
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| 247 | })
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| 248 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 249 | (type: [am = p am = s]
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| 250 | {exp coef:1 coef:0} = {
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| 251 | 0.08450000 1.00000000 1.00000000
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| 252 | })
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| 253 | (type: [am = d]
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| 254 | {exp coef:0} = {
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| 255 | 0.80000000 1.00000000
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| 256 | })
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| 257 | ]
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| 258 | %
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| 259 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 260 | fluorine: "6-31++G*": [
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| 261 | (type: [am = s]
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| 262 | {exp coef:0} = {
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| 263 | 7001.713090000 0.00181962
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| 264 | 1051.366090000 0.01391608
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| 265 | 239.285690000 0.06840532
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| 266 | 67.397445300 0.23318576
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| 267 | 21.519957300 0.47126744
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| 268 | 7.403101300 0.35661855
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| 269 | })
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| 270 | (type: [am = p am = s]
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| 271 | {exp coef:1 coef:0} = {
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| 272 | 20.847952800 -0.10850698 0.07162872
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| 273 | 4.808308340 -0.14645166 0.34591210
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| 274 | 1.344069860 1.12868858 0.72246996
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| 275 | })
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| 276 | (type: [am = p am = s]
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| 277 | {exp coef:1 coef:0} = {
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| 278 | 0.358151393 1.00000000 1.00000000
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| 279 | })
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| 280 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 281 | (type: [am = p am = s]
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| 282 | {exp coef:1 coef:0} = {
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| 283 | 0.10760000 1.00000000 1.00000000
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| 284 | })
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| 285 | (type: [am = d]
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| 286 | {exp coef:0} = {
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| 287 | 0.80000000 1.00000000
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| 288 | })
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| 289 | ]
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| 290 | %
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| 291 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 292 | neon: "6-31++G*": [
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| 293 | (type: [am = s]
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| 294 | {exp coef:0} = {
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| 295 | 8425.851530000 0.00188435
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| 296 | 1268.519400000 0.01433690
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| 297 | 289.621414000 0.07010962
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| 298 | 81.859004000 0.23737327
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| 299 | 26.251507900 0.47300713
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| 300 | 9.094720510 0.34840124
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| 301 | })
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| 302 | (type: [am = p am = s]
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| 303 | {exp coef:1 coef:0} = {
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| 304 | 26.532131000 -0.10711829 0.07190959
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| 305 | 6.101755010 -0.14616382 0.34951337
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| 306 | 1.696271530 1.12777350 0.71994051
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| 307 | })
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| 308 | (type: [am = p am = s]
|
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| 309 | {exp coef:1 coef:0} = {
|
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| 310 | 0.445818700 1.00000000 1.00000000
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| 311 | })
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| 312 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 313 | (type: [am = p am = s]
|
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| 314 | {exp coef:1 coef:0} = {
|
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| 315 | 0.13000000 1.00000000 1.00000000
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| 316 | })
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| 317 | % AUGMENTING FUNCTIONS: (1d)
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| 318 | (type: [am = d]
|
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| 319 | {exp coef:0} = {
|
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| 320 | 0.80000000 1.00000000
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| 321 | })
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| 322 | ]
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| 323 | %
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| 324 | % BASIS SET: (16s,10p) -> [4s,3p]
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| 325 | sodium: "6-31++G*": [
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| 326 | (type: [am = s]
|
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| 327 | {exp coef:0} = {
|
|---|
| 328 | 9993.200000000 0.00193770
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| 329 | 1499.890000000 0.01480700
|
|---|
| 330 | 341.951000000 0.07270600
|
|---|
| 331 | 94.679700000 0.25262900
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|---|
| 332 | 29.734500000 0.49324200
|
|---|
| 333 | 10.006300000 0.31316900
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|---|
| 334 | })
|
|---|
| 335 | (type: [am = p am = s]
|
|---|
| 336 | {exp coef:1 coef:0} = {
|
|---|
| 337 | 150.963000000 -0.00354210 0.00500170
|
|---|
| 338 | 35.587800000 -0.04395900 0.03551100
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|---|
| 339 | 11.168300000 -0.10975210 0.14282500
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|---|
| 340 | 3.902010000 0.18739800 0.33862000
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|---|
| 341 | 1.381770000 0.64669900 0.45157900
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|---|
| 342 | 0.466382000 0.30605800 0.27327100
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|---|
| 343 | })
|
|---|
| 344 | (type: [am = p am = s]
|
|---|
| 345 | {exp coef:1 coef:0} = {
|
|---|
| 346 | 0.497966000 -0.24850300 -0.02302300
|
|---|
| 347 | 0.084353000 -0.13170400 0.95035900
|
|---|
| 348 | 0.066635000 1.23352000 0.05985800
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|---|
| 349 | })
|
|---|
| 350 | (type: [am = p am = s]
|
|---|
| 351 | {exp coef:1 coef:0} = {
|
|---|
| 352 | 0.025954400 1.00000000 1.00000000
|
|---|
| 353 | })
|
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| 354 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 355 | (type: [am = p am = s]
|
|---|
| 356 | {exp coef:1 coef:0} = {
|
|---|
| 357 | 0.00760000 1.00000000 1.00000000
|
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| 358 | })
|
|---|
| 359 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 360 | (type: [am = d]
|
|---|
| 361 | {exp coef:0} = {
|
|---|
| 362 | 0.17500000 1.00000000
|
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| 363 | })
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| 364 | ]
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| 365 | %
|
|---|
| 366 | % BASIS SET: (16s,10p) -> [4s,3p]
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|---|
| 367 | magnesium: "6-31++G*": [
|
|---|
| 368 | (type: [am = s]
|
|---|
| 369 | {exp coef:0} = {
|
|---|
| 370 | 11722.800000000 0.00197780
|
|---|
| 371 | 1759.930000000 0.01511400
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|---|
| 372 | 400.846000000 0.07391100
|
|---|
| 373 | 112.807000000 0.24919100
|
|---|
| 374 | 35.999700000 0.48792800
|
|---|
| 375 | 12.182800000 0.31966200
|
|---|
| 376 | })
|
|---|
| 377 | (type: [am = p am = s]
|
|---|
| 378 | {exp coef:1 coef:0} = {
|
|---|
| 379 | 189.180000000 -0.00323720 0.00492810
|
|---|
| 380 | 45.211900000 -0.04100800 0.03498900
|
|---|
| 381 | 14.356300000 -0.11260000 0.14072500
|
|---|
| 382 | 5.138860000 0.14863300 0.33364200
|
|---|
| 383 | 1.906520000 0.61649700 0.44494000
|
|---|
| 384 | 0.705887000 0.36482900 0.26925400
|
|---|
| 385 | })
|
|---|
| 386 | (type: [am = p am = s]
|
|---|
| 387 | {exp coef:1 coef:0} = {
|
|---|
| 388 | 0.929340000 -0.21229000 -0.02241900
|
|---|
| 389 | 0.269035000 -0.10798500 0.19227000
|
|---|
| 390 | 0.117379000 1.17584000 0.84618100
|
|---|
| 391 | })
|
|---|
| 392 | (type: [am = p am = s]
|
|---|
| 393 | {exp coef:1 coef:0} = {
|
|---|
| 394 | 0.042106100 1.00000000 1.00000000
|
|---|
| 395 | })
|
|---|
| 396 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 397 | (type: [am = p am = s]
|
|---|
| 398 | {exp coef:1 coef:0} = {
|
|---|
| 399 | 0.01460000 1.00000000 1.00000000
|
|---|
| 400 | })
|
|---|
| 401 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 402 | (type: [am = d]
|
|---|
| 403 | {exp coef:0} = {
|
|---|
| 404 | 0.17500000 1.00000000
|
|---|
| 405 | })
|
|---|
| 406 | ]
|
|---|
| 407 | %
|
|---|
| 408 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 409 | aluminum: "6-31++G*": [
|
|---|
| 410 | (type: [am = s]
|
|---|
| 411 | {exp coef:0} = {
|
|---|
| 412 | 13983.100000000 0.00194267
|
|---|
| 413 | 2098.750000000 0.01485990
|
|---|
| 414 | 477.705000000 0.07284940
|
|---|
| 415 | 134.360000000 0.24683000
|
|---|
| 416 | 42.870900000 0.48725800
|
|---|
| 417 | 14.518900000 0.32349600
|
|---|
| 418 | })
|
|---|
| 419 | (type: [am = p am = s]
|
|---|
| 420 | {exp coef:1 coef:0} = {
|
|---|
| 421 | 239.668000000 -0.00292619 0.00460285
|
|---|
| 422 | 57.441900000 -0.03740800 0.03319900
|
|---|
| 423 | 18.285900000 -0.11448700 0.13628200
|
|---|
| 424 | 6.599140000 0.11563500 0.33047600
|
|---|
| 425 | 2.490490000 0.61259500 0.44914600
|
|---|
| 426 | 0.944540000 0.39379900 0.26570400
|
|---|
| 427 | })
|
|---|
| 428 | (type: [am = p am = s]
|
|---|
| 429 | {exp coef:1 coef:0} = {
|
|---|
| 430 | 1.277900000 -0.22760600 -0.01751300
|
|---|
| 431 | 0.397590000 0.00144583 0.24453300
|
|---|
| 432 | 0.160095000 1.09279000 0.80493400
|
|---|
| 433 | })
|
|---|
| 434 | (type: [am = p am = s]
|
|---|
| 435 | {exp coef:1 coef:0} = {
|
|---|
| 436 | 0.055657700 1.00000000 1.00000000
|
|---|
| 437 | })
|
|---|
| 438 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 439 | (type: [am = p am = s]
|
|---|
| 440 | {exp coef:1 coef:0} = {
|
|---|
| 441 | 0.03180000 1.00000000 1.00000000
|
|---|
| 442 | })
|
|---|
| 443 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 444 | (type: [am = d]
|
|---|
| 445 | {exp coef:0} = {
|
|---|
| 446 | 0.32500000 1.00000000
|
|---|
| 447 | })
|
|---|
| 448 | ]
|
|---|
| 449 | %
|
|---|
| 450 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 451 | silicon: "6-31++G*": [
|
|---|
| 452 | (type: [am = s]
|
|---|
| 453 | {exp coef:0} = {
|
|---|
| 454 | 16115.900000000 0.00195948
|
|---|
| 455 | 2425.580000000 0.01492880
|
|---|
| 456 | 553.867000000 0.07284780
|
|---|
| 457 | 156.340000000 0.24613000
|
|---|
| 458 | 50.068300000 0.48591400
|
|---|
| 459 | 17.017800000 0.32500200
|
|---|
| 460 | })
|
|---|
| 461 | (type: [am = p am = s]
|
|---|
| 462 | {exp coef:1 coef:0} = {
|
|---|
| 463 | 292.718000000 -0.00278094 0.00443826
|
|---|
| 464 | 69.873100000 -0.03571460 0.03266790
|
|---|
| 465 | 22.336300000 -0.11498500 0.13472100
|
|---|
| 466 | 8.150390000 0.09356340 0.32867800
|
|---|
| 467 | 3.134580000 0.60301700 0.44964000
|
|---|
| 468 | 1.225430000 0.41895900 0.26137200
|
|---|
| 469 | })
|
|---|
| 470 | (type: [am = p am = s]
|
|---|
| 471 | {exp coef:1 coef:0} = {
|
|---|
| 472 | 1.727380000 -0.24463000 -0.01779510
|
|---|
| 473 | 0.572922000 0.00431572 0.25353900
|
|---|
| 474 | 0.222192000 1.09818000 0.80066900
|
|---|
| 475 | })
|
|---|
| 476 | (type: [am = p am = s]
|
|---|
| 477 | {exp coef:1 coef:0} = {
|
|---|
| 478 | 0.077836900 1.00000000 1.00000000
|
|---|
| 479 | })
|
|---|
| 480 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 481 | (type: [am = p am = s]
|
|---|
| 482 | {exp coef:1 coef:0} = {
|
|---|
| 483 | 0.03310000 1.00000000 1.00000000
|
|---|
| 484 | })
|
|---|
| 485 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 486 | (type: [am = d]
|
|---|
| 487 | {exp coef:0} = {
|
|---|
| 488 | 0.45000000 1.00000000
|
|---|
| 489 | })
|
|---|
| 490 | ]
|
|---|
| 491 | %
|
|---|
| 492 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 493 | phosphorus: "6-31++G*": [
|
|---|
| 494 | (type: [am = s]
|
|---|
| 495 | {exp coef:0} = {
|
|---|
| 496 | 19413.300000000 0.00185160
|
|---|
| 497 | 2909.420000000 0.01420620
|
|---|
| 498 | 661.364000000 0.06999950
|
|---|
| 499 | 185.759000000 0.24007900
|
|---|
| 500 | 59.194300000 0.48476200
|
|---|
| 501 | 20.031000000 0.33520000
|
|---|
| 502 | })
|
|---|
| 503 | (type: [am = p am = s]
|
|---|
| 504 | {exp coef:1 coef:0} = {
|
|---|
| 505 | 339.478000000 -0.00278217 0.00456462
|
|---|
| 506 | 81.010100000 -0.03604990 0.03369360
|
|---|
| 507 | 25.878000000 -0.11663100 0.13975500
|
|---|
| 508 | 9.452210000 0.09683280 0.33936200
|
|---|
| 509 | 3.665660000 0.61441800 0.45092100
|
|---|
| 510 | 1.467460000 0.40379800 0.23858600
|
|---|
| 511 | })
|
|---|
| 512 | (type: [am = p am = s]
|
|---|
| 513 | {exp coef:1 coef:0} = {
|
|---|
| 514 | 2.156230000 -0.25292300 -0.01776530
|
|---|
| 515 | 0.748997000 0.03285170 0.27405800
|
|---|
| 516 | 0.283145000 1.08125000 0.78542100
|
|---|
| 517 | })
|
|---|
| 518 | (type: [am = p am = s]
|
|---|
| 519 | {exp coef:1 coef:0} = {
|
|---|
| 520 | 0.099831700 1.00000000 1.00000000
|
|---|
| 521 | })
|
|---|
| 522 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 523 | (type: [am = p am = s]
|
|---|
| 524 | {exp coef:1 coef:0} = {
|
|---|
| 525 | 0.03480000 1.00000000 1.00000000
|
|---|
| 526 | })
|
|---|
| 527 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 528 | (type: [am = d]
|
|---|
| 529 | {exp coef:0} = {
|
|---|
| 530 | 0.55000000 1.00000000
|
|---|
| 531 | })
|
|---|
| 532 | ]
|
|---|
| 533 | %
|
|---|
| 534 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 535 | sulfur: "6-31++G*": [
|
|---|
| 536 | (type: [am = s]
|
|---|
| 537 | {exp coef:0} = {
|
|---|
| 538 | 21917.100000000 0.00186900
|
|---|
| 539 | 3301.490000000 0.01423000
|
|---|
| 540 | 754.146000000 0.06969600
|
|---|
| 541 | 212.711000000 0.23848700
|
|---|
| 542 | 67.989600000 0.48330700
|
|---|
| 543 | 23.051500000 0.33807400
|
|---|
| 544 | })
|
|---|
| 545 | (type: [am = p am = s]
|
|---|
| 546 | {exp coef:1 coef:0} = {
|
|---|
| 547 | 423.735000000 -0.00237670 0.00406100
|
|---|
| 548 | 100.710000000 -0.03169300 0.03068100
|
|---|
| 549 | 32.159900000 -0.11331700 0.13045200
|
|---|
| 550 | 11.807900000 0.05609000 0.32720500
|
|---|
| 551 | 4.631100000 0.59225500 0.45285100
|
|---|
| 552 | 1.870250000 0.45500600 0.25604200
|
|---|
| 553 | })
|
|---|
| 554 | (type: [am = p am = s]
|
|---|
| 555 | {exp coef:1 coef:0} = {
|
|---|
| 556 | 2.615840000 -0.25037400 -0.01451100
|
|---|
| 557 | 0.922167000 0.06695700 0.31026300
|
|---|
| 558 | 0.341287000 1.05451000 0.75448300
|
|---|
| 559 | })
|
|---|
| 560 | (type: [am = p am = s]
|
|---|
| 561 | {exp coef:1 coef:0} = {
|
|---|
| 562 | 0.117167000 1.00000000 1.00000000
|
|---|
| 563 | })
|
|---|
| 564 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 565 | (type: [am = p am = s]
|
|---|
| 566 | {exp coef:1 coef:0} = {
|
|---|
| 567 | 0.04050000 1.00000000 1.00000000
|
|---|
| 568 | })
|
|---|
| 569 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 570 | (type: [am = d]
|
|---|
| 571 | {exp coef:0} = {
|
|---|
| 572 | 0.65000000 1.00000000
|
|---|
| 573 | })
|
|---|
| 574 | ]
|
|---|
| 575 | %
|
|---|
| 576 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 577 | chlorine: "6-31++G*": [
|
|---|
| 578 | (type: [am = s]
|
|---|
| 579 | {exp coef:0} = {
|
|---|
| 580 | 25180.100000000 0.00183300
|
|---|
| 581 | 3780.350000000 0.01403400
|
|---|
| 582 | 860.474000000 0.06909700
|
|---|
| 583 | 242.145000000 0.23745200
|
|---|
| 584 | 77.334900000 0.48303400
|
|---|
| 585 | 26.247000000 0.33985600
|
|---|
| 586 | })
|
|---|
| 587 | (type: [am = p am = s]
|
|---|
| 588 | {exp coef:1 coef:0} = {
|
|---|
| 589 | 491.765000000 -0.00229740 0.00398940
|
|---|
| 590 | 116.984000000 -0.03071400 0.03031800
|
|---|
| 591 | 37.415300000 -0.11252800 0.12988000
|
|---|
| 592 | 13.783400000 0.04501600 0.32795100
|
|---|
| 593 | 5.452150000 0.58935300 0.45352700
|
|---|
| 594 | 2.225880000 0.46520600 0.25215400
|
|---|
| 595 | })
|
|---|
| 596 | (type: [am = p am = s]
|
|---|
| 597 | {exp coef:1 coef:0} = {
|
|---|
| 598 | 3.186490000 -0.25183000 -0.01429900
|
|---|
| 599 | 1.144270000 0.06158900 0.32357200
|
|---|
| 600 | 0.420377000 1.06018000 0.74350700
|
|---|
| 601 | })
|
|---|
| 602 | (type: [am = p am = s]
|
|---|
| 603 | {exp coef:1 coef:0} = {
|
|---|
| 604 | 0.142657000 1.00000000 1.00000000
|
|---|
| 605 | })
|
|---|
| 606 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 607 | (type: [am = p am = s]
|
|---|
| 608 | {exp coef:1 coef:0} = {
|
|---|
| 609 | 0.04830000 1.00000000 1.00000000
|
|---|
| 610 | })
|
|---|
| 611 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 612 | (type: [am = d]
|
|---|
| 613 | {exp coef:0} = {
|
|---|
| 614 | 0.75000000 1.00000000
|
|---|
| 615 | })
|
|---|
| 616 | ]
|
|---|
| 617 | %
|
|---|
| 618 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 619 | argon: "6-31++G*": [
|
|---|
| 620 | (type: [am = s]
|
|---|
| 621 | {exp coef:0} = {
|
|---|
| 622 | 28348.300000000 0.00182526
|
|---|
| 623 | 4257.620000000 0.01396860
|
|---|
| 624 | 969.857000000 0.06870730
|
|---|
| 625 | 273.263000000 0.23620400
|
|---|
| 626 | 87.369500000 0.48221400
|
|---|
| 627 | 29.686700000 0.34204300
|
|---|
| 628 | })
|
|---|
| 629 | (type: [am = p am = s]
|
|---|
| 630 | {exp coef:1 coef:0} = {
|
|---|
| 631 | 575.891000000 -0.00215972 0.00380665
|
|---|
| 632 | 136.816000000 -0.02907750 0.02923050
|
|---|
| 633 | 43.809800000 -0.11082700 0.12646700
|
|---|
| 634 | 16.209400000 0.02769990 0.32351000
|
|---|
| 635 | 6.460840000 0.57761300 0.45489600
|
|---|
| 636 | 2.651140000 0.48868800 0.25663000
|
|---|
| 637 | })
|
|---|
| 638 | (type: [am = p am = s]
|
|---|
| 639 | {exp coef:1 coef:0} = {
|
|---|
| 640 | 3.860280000 -0.25559200 -0.01591970
|
|---|
| 641 | 1.413730000 0.03780660 0.32464600
|
|---|
| 642 | 0.516646000 1.08056000 0.74399000
|
|---|
| 643 | })
|
|---|
| 644 | (type: [am = p am = s]
|
|---|
| 645 | {exp coef:1 coef:0} = {
|
|---|
| 646 | 0.173888000 1.00000000 1.00000000
|
|---|
| 647 | })
|
|---|
| 648 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 649 | (type: [am = p am = s]
|
|---|
| 650 | {exp coef:1 coef:0} = {
|
|---|
| 651 | 0.06000000 1.00000000 1.00000000
|
|---|
| 652 | })
|
|---|
| 653 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 654 | (type: [am = d]
|
|---|
| 655 | {exp coef:0} = {
|
|---|
| 656 | 0.85000000 1.00000000
|
|---|
| 657 | })
|
|---|
| 658 | ]
|
|---|
| 659 | )
|
|---|
