| [0b990d] | 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| 13 | % Note: He and Ne are unpublished basis sets taken from the Gaussian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 | %
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| 20 | %
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| 21 | % BASIS SET: (4s) -> [2s]
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| 22 | hydrogen: "6-31++G": [
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| 23 | (type: [am = s]
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| 24 | {exp coef:0} = {
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| 25 | 18.731137000 0.03349460
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| 26 | 2.825393700 0.23472695
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| 27 | 0.640121700 0.81375733
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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 | 0.161277800 1.00000000
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| 32 | })
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| 33 | % AUGMENTING FUNCTIONS: (Diffuse s)
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| 34 | (type: [am = s]
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| 35 | {exp coef:0} = {
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| 36 | 0.03600000 1.00000000
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| 37 | })
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| 38 | ]
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| 39 | %
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| 40 | % BASIS SET: (4s) -> [2s]
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| 41 | helium: "6-31++G": [
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| 42 | (type: [am = s]
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| 43 | {exp coef:0} = {
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| 44 | 38.421634000 0.02376600
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| 45 | 5.778030000 0.15467900
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| 46 | 1.241774000 0.46963000
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| 47 | })
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| 48 | (type: [am = s]
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| 49 | {exp coef:0} = {
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| 50 | 0.297964000 1.00000000
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| 51 | })
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| 52 | ]
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| 53 | %
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| 54 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 55 | lithium: "6-31++G": [
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| 56 | (type: [am = s]
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| 57 | {exp coef:0} = {
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| 58 | 642.418920000 0.00214260
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| 59 | 96.798515000 0.01620890
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| 60 | 22.091121000 0.07731560
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| 61 | 6.201070300 0.24578600
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| 62 | 1.935117700 0.47018900
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| 63 | 0.636735800 0.34547080
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| 64 | })
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| 65 | (type: [am = p am = s]
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| 66 | {exp coef:1 coef:0} = {
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| 67 | 2.324918400 -0.03509170 0.00894150
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| 68 | 0.632430600 -0.19123280 0.14100950
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| 69 | 0.079053400 1.08398780 0.94536370
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| 70 | })
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| 71 | (type: [am = p am = s]
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| 72 | {exp coef:1 coef:0} = {
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| 73 | 0.035962000 1.00000000 1.00000000
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| 74 | })
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| 75 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 76 | (type: [am = p am = s]
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| 77 | {exp coef:1 coef:0} = {
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| 78 | 0.00740000 1.00000000 1.00000000
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| 79 | })
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| 80 | ]
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| 81 | %
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| 82 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 83 | beryllium: "6-31++G": [
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| 84 | (type: [am = s]
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| 85 | {exp coef:0} = {
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| 86 | 1264.585700000 0.00194480
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| 87 | 189.936810000 0.01483510
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| 88 | 43.159089000 0.07209060
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| 89 | 12.098663000 0.23715420
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| 90 | 3.806323200 0.46919870
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| 91 | 1.272890300 0.35652020
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| 92 | })
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| 93 | (type: [am = p am = s]
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| 94 | {exp coef:1 coef:0} = {
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| 95 | 3.196463100 -0.11264870 0.05598020
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| 96 | 0.747813300 -0.22950640 0.26155060
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| 97 | 0.219966300 1.18691670 0.79397230
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| 98 | })
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| 99 | (type: [am = p am = s]
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| 100 | {exp coef:1 coef:0} = {
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| 101 | 0.082309900 1.00000000 1.00000000
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| 102 | })
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| 103 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 104 | (type: [am = p am = s]
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| 105 | {exp coef:1 coef:0} = {
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| 106 | 0.02070000 1.00000000 1.00000000
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| 107 | })
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| 108 | ]
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| 109 | %
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| 110 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 111 | boron: "6-31++G": [
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| 112 | (type: [am = s]
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| 113 | {exp coef:0} = {
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| 114 | 2068.882300000 0.00186630
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| 115 | 310.649570000 0.01425150
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| 116 | 70.683033000 0.06955160
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| 117 | 19.861080000 0.23257290
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| 118 | 6.299304800 0.46707870
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| 119 | 2.127027000 0.36343140
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| 120 | })
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| 121 | (type: [am = p am = s]
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| 122 | {exp coef:1 coef:0} = {
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| 123 | 4.727971000 -0.13039380 0.07459760
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| 124 | 1.190337700 -0.13078890 0.30784670
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| 125 | 0.359411700 1.13094440 0.74345680
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| 126 | })
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| 127 | (type: [am = p am = s]
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| 128 | {exp coef:1 coef:0} = {
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| 129 | 0.126751200 1.00000000 1.00000000
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| 130 | })
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| 131 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 132 | (type: [am = p am = s]
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| 133 | {exp coef:1 coef:0} = {
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| 134 | 0.03150000 1.00000000 1.00000000
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| 135 | })
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| 136 | ]
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| 137 | %
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| 138 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 139 | carbon: "6-31++G": [
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| 140 | (type: [am = s]
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| 141 | {exp coef:0} = {
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| 142 | 3047.524900000 0.00183470
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| 143 | 457.369510000 0.01403730
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| 144 | 103.948690000 0.06884260
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| 145 | 29.210155000 0.23218440
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| 146 | 9.286663000 0.46794130
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| 147 | 3.163927000 0.36231200
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| 148 | })
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| 149 | (type: [am = p am = s]
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| 150 | {exp coef:1 coef:0} = {
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| 151 | 7.868272400 -0.11933240 0.06899910
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| 152 | 1.881288500 -0.16085420 0.31642400
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| 153 | 0.544249300 1.14345640 0.74430830
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| 154 | })
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| 155 | (type: [am = p am = s]
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| 156 | {exp coef:1 coef:0} = {
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| 157 | 0.168714400 1.00000000 1.00000000
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| 158 | })
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| 159 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 160 | (type: [am = p am = s]
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| 161 | {exp coef:1 coef:0} = {
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| 162 | 0.04380000 1.00000000 1.00000000
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| 163 | })
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| 164 | ]
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| 165 | %
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| 166 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 167 | nitrogen: "6-31++G": [
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| 168 | (type: [am = s]
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| 169 | {exp coef:0} = {
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| 170 | 4173.511000000 0.00183480
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| 171 | 627.457900000 0.01399500
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| 172 | 142.902100000 0.06858700
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| 173 | 40.234330000 0.23224100
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| 174 | 12.820210000 0.46907000
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| 175 | 4.390437000 0.36045500
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| 176 | })
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| 177 | (type: [am = p am = s]
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| 178 | {exp coef:1 coef:0} = {
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| 179 | 11.626358000 -0.11496100 0.06758000
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| 180 | 2.716280000 -0.16911800 0.32390700
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| 181 | 0.772218000 1.14585200 0.74089500
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| 182 | })
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| 183 | (type: [am = p am = s]
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| 184 | {exp coef:1 coef:0} = {
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| 185 | 0.212031300 1.00000000 1.00000000
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| 186 | })
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| 187 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 188 | (type: [am = p am = s]
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| 189 | {exp coef:1 coef:0} = {
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| 190 | 0.06390000 1.00000000 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 | oxygen: "6-31++G": [
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| 196 | (type: [am = s]
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| 197 | {exp coef:0} = {
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| 198 | 5484.671700000 0.00183110
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| 199 | 825.234950000 0.01395010
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| 200 | 188.046960000 0.06844510
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| 201 | 52.964500000 0.23271430
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| 202 | 16.897570000 0.47019300
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| 203 | 5.799635300 0.35852090
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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 | 15.539616000 -0.11077750 0.07087430
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| 208 | 3.599933600 -0.14802630 0.33975280
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| 209 | 1.013761800 1.13076700 0.72715860
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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 | 0.270005800 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 | 0.08450000 1.00000000 1.00000000
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| 219 | })
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| 220 | ]
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| 221 | %
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| 222 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 223 | fluorine: "6-31++G": [
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| 224 | (type: [am = s]
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| 225 | {exp coef:0} = {
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| 226 | 7001.713090000 0.00181962
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| 227 | 1051.366090000 0.01391608
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| 228 | 239.285690000 0.06840532
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| 229 | 67.397445300 0.23318576
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| 230 | 21.519957300 0.47126744
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| 231 | 7.403101300 0.35661855
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| 232 | })
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| 233 | (type: [am = p am = s]
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| 234 | {exp coef:1 coef:0} = {
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| 235 | 20.847952800 -0.10850698 0.07162872
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| 236 | 4.808308340 -0.14645166 0.34591210
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| 237 | 1.344069860 1.12868858 0.72246996
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| 238 | })
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| 239 | (type: [am = p am = s]
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| 240 | {exp coef:1 coef:0} = {
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| 241 | 0.358151393 1.00000000 1.00000000
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| 242 | })
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| 243 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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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 | 0.10760000 1.00000000 1.00000000
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| 247 | })
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| 248 | ]
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| 249 | %
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| 250 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 251 | neon: "6-31++G": [
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| 252 | (type: [am = s]
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| 253 | {exp coef:0} = {
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| 254 | 8425.851530000 0.00188435
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| 255 | 1268.519400000 0.01433690
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| 256 | 289.621414000 0.07010962
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| 257 | 81.859004000 0.23737327
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| 258 | 26.251507900 0.47300713
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| 259 | 9.094720510 0.34840124
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| 260 | })
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| 261 | (type: [am = p am = s]
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| 262 | {exp coef:1 coef:0} = {
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| 263 | 26.532131000 -0.10711829 0.07190959
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| 264 | 6.101755010 -0.14616382 0.34951337
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| 265 | 1.696271530 1.12777350 0.71994051
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| 266 | })
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| 267 | (type: [am = p am = s]
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| 268 | {exp coef:1 coef:0} = {
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| 269 | 0.445818700 1.00000000 1.00000000
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| 270 | })
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| 271 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 272 | (type: [am = p am = s]
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| 273 | {exp coef:1 coef:0} = {
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| 274 | 0.13000000 1.00000000 1.00000000
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| 275 | })
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| 276 | ]
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| 277 | %
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| 278 | % BASIS SET: (16s,10p) -> [4s,3p]
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| 279 | sodium: "6-31++G": [
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| 280 | (type: [am = s]
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| 281 | {exp coef:0} = {
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| 282 | 9993.200000000 0.00193770
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| 283 | 1499.890000000 0.01480700
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| 284 | 341.951000000 0.07270600
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| 285 | 94.679700000 0.25262900
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| 286 | 29.734500000 0.49324200
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| 287 | 10.006300000 0.31316900
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| 288 | })
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| 289 | (type: [am = p am = s]
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| 290 | {exp coef:1 coef:0} = {
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| 291 | 150.963000000 -0.00354210 0.00500170
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| 292 | 35.587800000 -0.04395900 0.03551100
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| 293 | 11.168300000 -0.10975210 0.14282500
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| 294 | 3.902010000 0.18739800 0.33862000
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| 295 | 1.381770000 0.64669900 0.45157900
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| 296 | 0.466382000 0.30605800 0.27327100
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| 297 | })
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| 298 | (type: [am = p am = s]
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| 299 | {exp coef:1 coef:0} = {
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| 300 | 0.497966000 -0.24850300 -0.02302300
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| 301 | 0.084353000 -0.13170400 0.95035900
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| 302 | 0.066635000 1.23352000 0.05985800
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| 303 | })
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| 304 | (type: [am = p am = s]
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| 305 | {exp coef:1 coef:0} = {
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| 306 | 0.025954400 1.00000000 1.00000000
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| 307 | })
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| 308 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 309 | (type: [am = p am = s]
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| 310 | {exp coef:1 coef:0} = {
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| 311 | 0.00760000 1.00000000 1.00000000
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| 312 | })
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| 313 | ]
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| 314 | %
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| 315 | % BASIS SET: (16s,10p) -> [4s,3p]
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| 316 | magnesium: "6-31++G": [
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| 317 | (type: [am = s]
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| 318 | {exp coef:0} = {
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| 319 | 11722.800000000 0.00197780
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| 320 | 1759.930000000 0.01511400
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| 321 | 400.846000000 0.07391100
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| 322 | 112.807000000 0.24919100
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|---|
| 323 | 35.999700000 0.48792800
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| 324 | 12.182800000 0.31966200
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| 325 | })
|
|---|
| 326 | (type: [am = p am = s]
|
|---|
| 327 | {exp coef:1 coef:0} = {
|
|---|
| 328 | 189.180000000 -0.00323720 0.00492810
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| 329 | 45.211900000 -0.04100800 0.03498900
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| 330 | 14.356300000 -0.11260000 0.14072500
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|---|
| 331 | 5.138860000 0.14863300 0.33364200
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| 332 | 1.906520000 0.61649700 0.44494000
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| 333 | 0.705887000 0.36482900 0.26925400
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| 334 | })
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| 335 | (type: [am = p am = s]
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| 336 | {exp coef:1 coef:0} = {
|
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| 337 | 0.929340000 -0.21229000 -0.02241900
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| 338 | 0.269035000 -0.10798500 0.19227000
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| 339 | 0.117379000 1.17584000 0.84618100
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| 340 | })
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| 341 | (type: [am = p am = s]
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| 342 | {exp coef:1 coef:0} = {
|
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| 343 | 0.042106100 1.00000000 1.00000000
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| 344 | })
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| 345 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
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| 346 | (type: [am = p am = s]
|
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| 347 | {exp coef:1 coef:0} = {
|
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| 348 | 0.01460000 1.00000000 1.00000000
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| 349 | })
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| 350 | ]
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| 351 | %
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| 352 | % BASIS SET: (16s,10p) -> [4s,3p]
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| 353 | aluminum: "6-31++G": [
|
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| 354 | (type: [am = s]
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| 355 | {exp coef:0} = {
|
|---|
| 356 | 13983.100000000 0.00194267
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| 357 | 2098.750000000 0.01485990
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|---|
| 358 | 477.705000000 0.07284940
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|---|
| 359 | 134.360000000 0.24683000
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| 360 | 42.870900000 0.48725800
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| 361 | 14.518900000 0.32349600
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| 362 | })
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| 363 | (type: [am = p am = s]
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| 364 | {exp coef:1 coef:0} = {
|
|---|
| 365 | 239.668000000 -0.00292619 0.00460285
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| 366 | 57.441900000 -0.03740800 0.03319900
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| 367 | 18.285900000 -0.11448700 0.13628200
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|---|
| 368 | 6.599140000 0.11563500 0.33047600
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| 369 | 2.490490000 0.61259500 0.44914600
|
|---|
| 370 | 0.944540000 0.39379900 0.26570400
|
|---|
| 371 | })
|
|---|
| 372 | (type: [am = p am = s]
|
|---|
| 373 | {exp coef:1 coef:0} = {
|
|---|
| 374 | 1.277900000 -0.22760600 -0.01751300
|
|---|
| 375 | 0.397590000 0.00144583 0.24453300
|
|---|
| 376 | 0.160095000 1.09279000 0.80493400
|
|---|
| 377 | })
|
|---|
| 378 | (type: [am = p am = s]
|
|---|
| 379 | {exp coef:1 coef:0} = {
|
|---|
| 380 | 0.055657700 1.00000000 1.00000000
|
|---|
| 381 | })
|
|---|
| 382 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 383 | (type: [am = p am = s]
|
|---|
| 384 | {exp coef:1 coef:0} = {
|
|---|
| 385 | 0.03180000 1.00000000 1.00000000
|
|---|
| 386 | })
|
|---|
| 387 | ]
|
|---|
| 388 | %
|
|---|
| 389 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 390 | silicon: "6-31++G": [
|
|---|
| 391 | (type: [am = s]
|
|---|
| 392 | {exp coef:0} = {
|
|---|
| 393 | 16115.900000000 0.00195948
|
|---|
| 394 | 2425.580000000 0.01492880
|
|---|
| 395 | 553.867000000 0.07284780
|
|---|
| 396 | 156.340000000 0.24613000
|
|---|
| 397 | 50.068300000 0.48591400
|
|---|
| 398 | 17.017800000 0.32500200
|
|---|
| 399 | })
|
|---|
| 400 | (type: [am = p am = s]
|
|---|
| 401 | {exp coef:1 coef:0} = {
|
|---|
| 402 | 292.718000000 -0.00278094 0.00443826
|
|---|
| 403 | 69.873100000 -0.03571460 0.03266790
|
|---|
| 404 | 22.336300000 -0.11498500 0.13472100
|
|---|
| 405 | 8.150390000 0.09356340 0.32867800
|
|---|
| 406 | 3.134580000 0.60301700 0.44964000
|
|---|
| 407 | 1.225430000 0.41895900 0.26137200
|
|---|
| 408 | })
|
|---|
| 409 | (type: [am = p am = s]
|
|---|
| 410 | {exp coef:1 coef:0} = {
|
|---|
| 411 | 1.727380000 -0.24463000 -0.01779510
|
|---|
| 412 | 0.572922000 0.00431572 0.25353900
|
|---|
| 413 | 0.222192000 1.09818000 0.80066900
|
|---|
| 414 | })
|
|---|
| 415 | (type: [am = p am = s]
|
|---|
| 416 | {exp coef:1 coef:0} = {
|
|---|
| 417 | 0.077836900 1.00000000 1.00000000
|
|---|
| 418 | })
|
|---|
| 419 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 420 | (type: [am = p am = s]
|
|---|
| 421 | {exp coef:1 coef:0} = {
|
|---|
| 422 | 0.03310000 1.00000000 1.00000000
|
|---|
| 423 | })
|
|---|
| 424 | ]
|
|---|
| 425 | %
|
|---|
| 426 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 427 | phosphorus: "6-31++G": [
|
|---|
| 428 | (type: [am = s]
|
|---|
| 429 | {exp coef:0} = {
|
|---|
| 430 | 19413.300000000 0.00185160
|
|---|
| 431 | 2909.420000000 0.01420620
|
|---|
| 432 | 661.364000000 0.06999950
|
|---|
| 433 | 185.759000000 0.24007900
|
|---|
| 434 | 59.194300000 0.48476200
|
|---|
| 435 | 20.031000000 0.33520000
|
|---|
| 436 | })
|
|---|
| 437 | (type: [am = p am = s]
|
|---|
| 438 | {exp coef:1 coef:0} = {
|
|---|
| 439 | 339.478000000 -0.00278217 0.00456462
|
|---|
| 440 | 81.010100000 -0.03604990 0.03369360
|
|---|
| 441 | 25.878000000 -0.11663100 0.13975500
|
|---|
| 442 | 9.452210000 0.09683280 0.33936200
|
|---|
| 443 | 3.665660000 0.61441800 0.45092100
|
|---|
| 444 | 1.467460000 0.40379800 0.23858600
|
|---|
| 445 | })
|
|---|
| 446 | (type: [am = p am = s]
|
|---|
| 447 | {exp coef:1 coef:0} = {
|
|---|
| 448 | 2.156230000 -0.25292300 -0.01776530
|
|---|
| 449 | 0.748997000 0.03285170 0.27405800
|
|---|
| 450 | 0.283145000 1.08125000 0.78542100
|
|---|
| 451 | })
|
|---|
| 452 | (type: [am = p am = s]
|
|---|
| 453 | {exp coef:1 coef:0} = {
|
|---|
| 454 | 0.099831700 1.00000000 1.00000000
|
|---|
| 455 | })
|
|---|
| 456 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 457 | (type: [am = p am = s]
|
|---|
| 458 | {exp coef:1 coef:0} = {
|
|---|
| 459 | 0.03480000 1.00000000 1.00000000
|
|---|
| 460 | })
|
|---|
| 461 | ]
|
|---|
| 462 | %
|
|---|
| 463 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 464 | sulfur: "6-31++G": [
|
|---|
| 465 | (type: [am = s]
|
|---|
| 466 | {exp coef:0} = {
|
|---|
| 467 | 21917.100000000 0.00186900
|
|---|
| 468 | 3301.490000000 0.01423000
|
|---|
| 469 | 754.146000000 0.06969600
|
|---|
| 470 | 212.711000000 0.23848700
|
|---|
| 471 | 67.989600000 0.48330700
|
|---|
| 472 | 23.051500000 0.33807400
|
|---|
| 473 | })
|
|---|
| 474 | (type: [am = p am = s]
|
|---|
| 475 | {exp coef:1 coef:0} = {
|
|---|
| 476 | 423.735000000 -0.00237670 0.00406100
|
|---|
| 477 | 100.710000000 -0.03169300 0.03068100
|
|---|
| 478 | 32.159900000 -0.11331700 0.13045200
|
|---|
| 479 | 11.807900000 0.05609000 0.32720500
|
|---|
| 480 | 4.631100000 0.59225500 0.45285100
|
|---|
| 481 | 1.870250000 0.45500600 0.25604200
|
|---|
| 482 | })
|
|---|
| 483 | (type: [am = p am = s]
|
|---|
| 484 | {exp coef:1 coef:0} = {
|
|---|
| 485 | 2.615840000 -0.25037400 -0.01451100
|
|---|
| 486 | 0.922167000 0.06695700 0.31026300
|
|---|
| 487 | 0.341287000 1.05451000 0.75448300
|
|---|
| 488 | })
|
|---|
| 489 | (type: [am = p am = s]
|
|---|
| 490 | {exp coef:1 coef:0} = {
|
|---|
| 491 | 0.117167000 1.00000000 1.00000000
|
|---|
| 492 | })
|
|---|
| 493 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 494 | (type: [am = p am = s]
|
|---|
| 495 | {exp coef:1 coef:0} = {
|
|---|
| 496 | 0.04050000 1.00000000 1.00000000
|
|---|
| 497 | })
|
|---|
| 498 | ]
|
|---|
| 499 | %
|
|---|
| 500 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 501 | chlorine: "6-31++G": [
|
|---|
| 502 | (type: [am = s]
|
|---|
| 503 | {exp coef:0} = {
|
|---|
| 504 | 25180.100000000 0.00183300
|
|---|
| 505 | 3780.350000000 0.01403400
|
|---|
| 506 | 860.474000000 0.06909700
|
|---|
| 507 | 242.145000000 0.23745200
|
|---|
| 508 | 77.334900000 0.48303400
|
|---|
| 509 | 26.247000000 0.33985600
|
|---|
| 510 | })
|
|---|
| 511 | (type: [am = p am = s]
|
|---|
| 512 | {exp coef:1 coef:0} = {
|
|---|
| 513 | 491.765000000 -0.00229740 0.00398940
|
|---|
| 514 | 116.984000000 -0.03071400 0.03031800
|
|---|
| 515 | 37.415300000 -0.11252800 0.12988000
|
|---|
| 516 | 13.783400000 0.04501600 0.32795100
|
|---|
| 517 | 5.452150000 0.58935300 0.45352700
|
|---|
| 518 | 2.225880000 0.46520600 0.25215400
|
|---|
| 519 | })
|
|---|
| 520 | (type: [am = p am = s]
|
|---|
| 521 | {exp coef:1 coef:0} = {
|
|---|
| 522 | 3.186490000 -0.25183000 -0.01429900
|
|---|
| 523 | 1.144270000 0.06158900 0.32357200
|
|---|
| 524 | 0.420377000 1.06018000 0.74350700
|
|---|
| 525 | })
|
|---|
| 526 | (type: [am = p am = s]
|
|---|
| 527 | {exp coef:1 coef:0} = {
|
|---|
| 528 | 0.142657000 1.00000000 1.00000000
|
|---|
| 529 | })
|
|---|
| 530 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 531 | (type: [am = p am = s]
|
|---|
| 532 | {exp coef:1 coef:0} = {
|
|---|
| 533 | 0.04830000 1.00000000 1.00000000
|
|---|
| 534 | })
|
|---|
| 535 | ]
|
|---|
| 536 | %
|
|---|
| 537 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 538 | argon: "6-31++G": [
|
|---|
| 539 | (type: [am = s]
|
|---|
| 540 | {exp coef:0} = {
|
|---|
| 541 | 28348.300000000 0.00182526
|
|---|
| 542 | 4257.620000000 0.01396860
|
|---|
| 543 | 969.857000000 0.06870730
|
|---|
| 544 | 273.263000000 0.23620400
|
|---|
| 545 | 87.369500000 0.48221400
|
|---|
| 546 | 29.686700000 0.34204300
|
|---|
| 547 | })
|
|---|
| 548 | (type: [am = p am = s]
|
|---|
| 549 | {exp coef:1 coef:0} = {
|
|---|
| 550 | 575.891000000 -0.00215972 0.00380665
|
|---|
| 551 | 136.816000000 -0.02907750 0.02923050
|
|---|
| 552 | 43.809800000 -0.11082700 0.12646700
|
|---|
| 553 | 16.209400000 0.02769990 0.32351000
|
|---|
| 554 | 6.460840000 0.57761300 0.45489600
|
|---|
| 555 | 2.651140000 0.48868800 0.25663000
|
|---|
| 556 | })
|
|---|
| 557 | (type: [am = p am = s]
|
|---|
| 558 | {exp coef:1 coef:0} = {
|
|---|
| 559 | 3.860280000 -0.25559200 -0.01591970
|
|---|
| 560 | 1.413730000 0.03780660 0.32464600
|
|---|
| 561 | 0.516646000 1.08056000 0.74399000
|
|---|
| 562 | })
|
|---|
| 563 | (type: [am = p am = s]
|
|---|
| 564 | {exp coef:1 coef:0} = {
|
|---|
| 565 | 0.173888000 1.00000000 1.00000000
|
|---|
| 566 | })
|
|---|
| 567 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 568 | (type: [am = p am = s]
|
|---|
| 569 | {exp coef:1 coef:0} = {
|
|---|
| 570 | 0.06000000 1.00000000 1.00000000
|
|---|
| 571 | })
|
|---|
| 572 | ]
|
|---|
| 573 | %
|
|---|
| 574 | % BASIS SET: (22s,16p) -> [5s,4p]
|
|---|
| 575 | potassium: "6-31++G": [
|
|---|
| 576 | (type: [am = s]
|
|---|
| 577 | {exp coef:0} = {
|
|---|
| 578 | 31594.420000000 0.00182801
|
|---|
| 579 | 4744.330000000 0.01399403
|
|---|
| 580 | 1080.419000000 0.06887129
|
|---|
| 581 | 304.233800000 0.23697600
|
|---|
| 582 | 97.245860000 0.48290400
|
|---|
| 583 | 33.024950000 0.34047950
|
|---|
| 584 | })
|
|---|
| 585 | (type: [am = p am = s]
|
|---|
| 586 | {exp coef:1 coef:0} = {
|
|---|
| 587 | 622.762500000 -0.00250298 0.00409464
|
|---|
| 588 | 147.883900000 -0.03315550 0.03145199
|
|---|
| 589 | 47.327350000 -0.12263870 0.13515580
|
|---|
| 590 | 17.514950000 0.05353643 0.33905000
|
|---|
| 591 | 6.922722000 0.61938600 0.46294550
|
|---|
| 592 | 2.768277000 0.43458780 0.22426380
|
|---|
| 593 | })
|
|---|
| 594 | (type: [am = p am = s]
|
|---|
| 595 | {exp coef:1 coef:0} = {
|
|---|
| 596 | 11.848020000 0.01277689 -0.01221377
|
|---|
| 597 | 4.079211000 0.20987670 -0.00690054
|
|---|
| 598 | 1.763481000 -0.00309527 0.20074660
|
|---|
| 599 | 0.788927000 -0.55938840 0.42813320
|
|---|
| 600 | 0.350387000 -0.51347600 0.39701560
|
|---|
| 601 | 0.146344000 -0.06598035 0.11047180
|
|---|
| 602 | })
|
|---|
| 603 | (type: [am = p am = s]
|
|---|
| 604 | {exp coef:1 coef:0} = {
|
|---|
| 605 | 0.716801000 -0.05237772 0.03164300
|
|---|
| 606 | 0.233741000 -0.27985030 -0.04046160
|
|---|
| 607 | 0.038675000 1.14154700 1.01202900
|
|---|
| 608 | })
|
|---|
| 609 | (type: [am = p am = s]
|
|---|
| 610 | {exp coef:1 coef:0} = {
|
|---|
| 611 | 0.016521000 1.00000000 1.00000000
|
|---|
| 612 | })
|
|---|
| 613 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 614 | (type: [am = p am = s]
|
|---|
| 615 | {exp coef:1 coef:0} = {
|
|---|
| 616 | 0.00470000 1.00000000 1.00000000
|
|---|
| 617 | })
|
|---|
| 618 | ]
|
|---|
| 619 | %
|
|---|
| 620 | % BASIS SET: (22s,16p) -> [5s,4p]
|
|---|
| 621 | calcium: "6-31++G": [
|
|---|
| 622 | (type: [am = s]
|
|---|
| 623 | {exp coef:0} = {
|
|---|
| 624 | 35264.860000000 0.00181350
|
|---|
| 625 | 5295.503000000 0.01388493
|
|---|
| 626 | 1206.020000000 0.06836162
|
|---|
| 627 | 339.683900000 0.23561880
|
|---|
| 628 | 108.626400000 0.48206390
|
|---|
| 629 | 36.921030000 0.34298190
|
|---|
| 630 | })
|
|---|
| 631 | (type: [am = p am = s]
|
|---|
| 632 | {exp coef:1 coef:0} = {
|
|---|
| 633 | 706.309600000 0.00244823 0.00402037
|
|---|
| 634 | 167.818700000 0.03241504 0.03100601
|
|---|
| 635 | 53.825580000 0.12262190 0.13372790
|
|---|
| 636 | 20.016380000 -0.04316965 0.33679830
|
|---|
| 637 | 7.970279000 -0.61269950 0.46312810
|
|---|
| 638 | 3.212059000 -0.44875400 0.22575320
|
|---|
| 639 | })
|
|---|
| 640 | (type: [am = p am = s]
|
|---|
| 641 | {exp coef:1 coef:0} = {
|
|---|
| 642 | 14.195180000 0.01084500 -0.01289621
|
|---|
| 643 | 4.880828000 0.20883330 -0.01025198
|
|---|
| 644 | 2.160390000 0.03150338 0.19597810
|
|---|
| 645 | 0.987899000 -0.55265180 0.43579330
|
|---|
| 646 | 0.449517000 -0.54379970 0.39964520
|
|---|
| 647 | 0.187387000 -0.06669342 0.09713636
|
|---|
| 648 | })
|
|---|
| 649 | (type: [am = p am = s]
|
|---|
| 650 | {exp coef:1 coef:0} = {
|
|---|
| 651 | 1.032271000 -0.04439720 -0.42986210
|
|---|
| 652 | 0.381171000 -0.32845630 0.00693583
|
|---|
| 653 | 0.065131000 1.16301000 0.97059330
|
|---|
| 654 | })
|
|---|
| 655 | (type: [am = p am = s]
|
|---|
| 656 | {exp coef:1 coef:0} = {
|
|---|
| 657 | 0.026010000 1.00000000 1.00000000
|
|---|
| 658 | })
|
|---|
| 659 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 660 | (type: [am = p am = s]
|
|---|
| 661 | {exp coef:1 coef:0} = {
|
|---|
| 662 | 0.00710000 1.00000000 1.00000000
|
|---|
| 663 | })
|
|---|
| 664 | ]
|
|---|
| 665 | )
|
|---|
