1 | %BASIS "DZP (Dunning)" CARTESIAN
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2 | basis:(
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3 | %T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970).
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4 | % T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY,
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5 | % VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
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6 | % H - F: T.H. DUNNING JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE
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7 | % THEORY VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977).
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8 | % Si - Cl: E. MAGNUSSON AND H.F. SCHAEFER III, JCP 83, 5721 (1985).
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9 | %
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10 | %
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11 | % BASIS SET: (4s) -> [2s]
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12 | hydrogen: "DZP (Dunning)": [
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13 | (type: [am = s]
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14 | {exp coef:0} = {
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15 | 19.240600000 0.03282800
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16 | 2.899200000 0.23120800
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17 | 0.653400000 0.81723800
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18 | })
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19 | (type: [am = s]
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20 | {exp coef:0} = {
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21 | 0.177600000 1.00000000
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22 | })
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23 | % AUGMENTING FUNCTIONS: (1p)
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24 | (type: [am = p]
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25 | {exp coef:0} = {
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26 | 1.00000000 1.00000000
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27 | })
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28 | ]
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29 | %
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30 | % BASIS SET: (9s,4p) -> [4s,2p]
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31 | lithium: "DZP (Dunning)": [
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32 | (type: [am = s]
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33 | {exp coef:0} = {
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34 | 921.300000000 0.00136700
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35 | 138.700000000 0.01042500
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36 | 31.940000000 0.04985900
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37 | 9.353000000 0.16070100
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38 | 3.158000000 0.34460400
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39 | 1.157000000 0.42519700
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40 | })
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41 | (type: [am = s]
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42 | {exp coef:0} = {
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43 | 0.444600000 1.00000000
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44 | })
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45 | (type: [am = s]
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46 | {exp coef:0} = {
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47 | 0.076660000 1.00000000
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48 | })
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49 | (type: [am = s]
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50 | {exp coef:0} = {
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51 | 0.028640000 1.00000000
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52 | })
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53 | (type: [am = p]
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54 | {exp coef:0} = {
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55 | 1.488000000 0.03877000
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56 | 0.266700000 0.23625700
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57 | 0.072010000 0.83044800
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58 | })
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59 | (type: [am = p]
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60 | {exp coef:0} = {
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61 | 0.023700000 1.00000000
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62 | })
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63 | % AUGMENTING FUNCTIONS: (1d)
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64 | (type: [am = d]
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65 | {exp coef:0} = {
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66 | 0.20000000 1.00000000
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67 | })
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68 | ]
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69 | %
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70 | % BASIS SET: (9s,5p) -> [4s,2p]
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71 | boron: "DZP (Dunning)": [
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72 | (type: [am = s]
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73 | {exp coef:0} = {
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74 | 2788.410000000 0.00212200
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75 | 419.039000000 0.01617100
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76 | 96.468300000 0.07835600
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77 | 28.069400000 0.26325000
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78 | 9.376000000 0.59672900
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79 | 1.305700000 0.23039700
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80 | })
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81 | (type: [am = s]
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82 | {exp coef:0} = {
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83 | 3.406200000 1.00000000
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84 | })
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85 | (type: [am = s]
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86 | {exp coef:0} = {
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87 | 0.324500000 1.00000000
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88 | })
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89 | (type: [am = s]
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90 | {exp coef:0} = {
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91 | 0.102200000 1.00000000
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92 | })
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93 | (type: [am = p]
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94 | {exp coef:0} = {
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95 | 11.341300000 0.01798700
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96 | 2.436000000 0.11033900
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97 | 0.683600000 0.38311100
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98 | 0.213400000 0.64786000
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99 | })
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100 | (type: [am = p]
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101 | {exp coef:0} = {
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102 | 0.070100000 1.00000000
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103 | })
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104 | % AUGMENTING FUNCTIONS: (1d)
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105 | (type: [am = d]
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106 | {exp coef:0} = {
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107 | 0.70000000 1.00000000
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108 | })
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109 | ]
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110 | %
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111 | % BASIS SET: (9s,5p) -> [4s,2p]
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112 | carbon: "DZP (Dunning)": [
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113 | (type: [am = s]
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114 | {exp coef:0} = {
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115 | 4232.610000000 0.00202900
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116 | 634.882000000 0.01553500
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117 | 146.097000000 0.07541100
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118 | 42.497400000 0.25712100
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119 | 14.189200000 0.59655500
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120 | 1.966600000 0.24251700
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121 | })
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122 | (type: [am = s]
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123 | {exp coef:0} = {
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124 | 5.147700000 1.00000000
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125 | })
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126 | (type: [am = s]
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127 | {exp coef:0} = {
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128 | 0.496200000 1.00000000
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129 | })
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130 | (type: [am = s]
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131 | {exp coef:0} = {
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132 | 0.153300000 1.00000000
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133 | })
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134 | (type: [am = p]
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135 | {exp coef:0} = {
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136 | 18.155700000 0.01853400
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137 | 3.986400000 0.11544200
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138 | 1.142900000 0.38620600
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139 | 0.359400000 0.64008900
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140 | })
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141 | (type: [am = p]
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142 | {exp coef:0} = {
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143 | 0.114600000 1.00000000
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144 | })
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145 | % AUGMENTING FUNCTIONS: (1d)
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146 | (type: [am = d]
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147 | {exp coef:0} = {
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148 | 0.75000000 1.00000000
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149 | })
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150 | ]
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151 | %
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152 | % BASIS SET: (9s,5p) -> [4s,2p]
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153 | nitrogen: "DZP (Dunning)": [
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154 | (type: [am = s]
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155 | {exp coef:0} = {
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156 | 5909.440000000 0.00200400
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157 | 887.451000000 0.01531000
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158 | 204.749000000 0.07429300
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159 | 59.837600000 0.25336400
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160 | 19.998100000 0.60057600
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161 | 2.686000000 0.24511100
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162 | })
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163 | (type: [am = s]
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164 | {exp coef:0} = {
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165 | 7.192700000 1.00000000
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166 | })
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167 | (type: [am = s]
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168 | {exp coef:0} = {
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169 | 0.700000000 1.00000000
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170 | })
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171 | (type: [am = s]
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172 | {exp coef:0} = {
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173 | 0.213300000 1.00000000
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174 | })
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175 | (type: [am = p]
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176 | {exp coef:0} = {
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177 | 26.786000000 0.01825700
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178 | 5.956400000 0.11640700
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179 | 1.707400000 0.39011100
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180 | 0.531400000 0.63722100
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181 | })
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182 | (type: [am = p]
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183 | {exp coef:0} = {
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184 | 0.165400000 1.00000000
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185 | })
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186 | % AUGMENTING FUNCTIONS: (1d)
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187 | (type: [am = d]
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188 | {exp coef:0} = {
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189 | 0.80000000 1.00000000
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190 | })
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191 | ]
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192 | %
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193 | % BASIS SET: (9s,5p) -> [4s,2p]
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194 | oxygen: "DZP (Dunning)": [
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195 | (type: [am = s]
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196 | {exp coef:0} = {
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197 | 7816.540000000 0.00203100
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198 | 1175.820000000 0.01543600
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199 | 273.188000000 0.07377100
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200 | 81.169600000 0.24760600
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201 | 27.183600000 0.61183200
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202 | 3.413600000 0.24120500
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203 | })
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204 | (type: [am = s]
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205 | {exp coef:0} = {
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206 | 9.532200000 1.00000000
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207 | })
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208 | (type: [am = s]
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209 | {exp coef:0} = {
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210 | 0.939800000 1.00000000
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211 | })
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212 | (type: [am = s]
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213 | {exp coef:0} = {
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214 | 0.284600000 1.00000000
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215 | })
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216 | (type: [am = p]
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217 | {exp coef:0} = {
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218 | 35.183200000 0.01958000
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219 | 7.904000000 0.12418900
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220 | 2.305100000 0.39472700
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221 | 0.717100000 0.62737500
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222 | })
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223 | (type: [am = p]
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224 | {exp coef:0} = {
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225 | 0.213700000 1.00000000
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226 | })
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227 | % AUGMENTING FUNCTIONS: (1d)
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228 | (type: [am = d]
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229 | {exp coef:0} = {
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230 | 0.85000000 1.00000000
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231 | })
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232 | ]
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233 | %
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234 | % BASIS SET: (9s,5p) -> [4s,2p]
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235 | fluorine: "DZP (Dunning)": [
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236 | (type: [am = s]
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237 | {exp coef:0} = {
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238 | 9994.790000000 0.00201700
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239 | 1506.030000000 0.01529500
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240 | 350.269000000 0.07311000
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241 | 104.053000000 0.24642000
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242 | 34.843200000 0.61259300
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243 | 4.368800000 0.24248900
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244 | })
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245 | (type: [am = s]
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246 | {exp coef:0} = {
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247 | 12.216400000 1.00000000
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248 | })
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249 | (type: [am = s]
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250 | {exp coef:0} = {
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251 | 1.207800000 1.00000000
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252 | })
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253 | (type: [am = s]
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254 | {exp coef:0} = {
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255 | 0.363400000 1.00000000
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256 | })
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257 | (type: [am = p]
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258 | {exp coef:0} = {
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259 | 44.355500000 0.02086800
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260 | 10.082000000 0.13009200
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261 | 2.995900000 0.39621900
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262 | 0.938300000 0.62036800
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263 | })
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264 | (type: [am = p]
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265 | {exp coef:0} = {
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266 | 0.273300000 1.00000000
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267 | })
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268 | % AUGMENTING FUNCTIONS: (1d)
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269 | (type: [am = d]
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270 | {exp coef:0} = {
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271 | 0.90000000 1.00000000
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272 | })
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273 | ]
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274 | %
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275 | % BASIS SET: (9s,5p) -> [4s,2p]
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276 | neon: "DZP (Dunning)": [
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277 | (type: [am = s]
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278 | {exp coef:0} = {
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279 | 12100.000000000 0.00120000
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280 | 1821.000000000 0.00909200
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281 | 432.800000000 0.04130500
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282 | 132.500000000 0.13786700
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283 | 43.770000000 0.36243300
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284 | 14.910000000 0.47224700
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285 | 5.127000000 0.13003500
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286 | })
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287 | (type: [am = s]
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288 | {exp coef:0} = {
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289 | 14.910000000 1.00000000
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290 | })
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291 | (type: [am = s]
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292 | {exp coef:0} = {
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293 | 1.491000000 1.00000000
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294 | })
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295 | (type: [am = s]
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296 | {exp coef:0} = {
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297 | 0.446800000 1.00000000
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298 | })
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299 | (type: [am = p]
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300 | {exp coef:0} = {
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301 | 56.450000000 0.02087500
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302 | 12.920000000 0.13003200
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303 | 3.865000000 0.39567900
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304 | 1.203000000 0.62145000
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305 | })
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306 | (type: [am = p]
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307 | {exp coef:0} = {
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308 | 0.344400000 1.00000000
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309 | })
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310 | % AUGMENTING FUNCTIONS: (1d)
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311 | (type: [am = d]
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312 | {exp coef:0} = {
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313 | 0.95000000 1.00000000
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314 | })
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315 | ]
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316 | %
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317 | % BASIS SET: (11s,7p) -> [6s,4p]
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318 | aluminum: "DZP (Dunning)": [
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319 | (type: [am = s]
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320 | {exp coef:0} = {
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321 | 23490.000000000 0.00250900
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322 | 3548.000000000 0.01898600
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323 | 823.500000000 0.09291400
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324 | 237.700000000 0.33593500
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325 | 78.600000000 0.64739100
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326 | })
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327 | (type: [am = s]
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328 | {exp coef:0} = {
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329 | 78.600000000 0.11193700
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330 | 29.050000000 0.65597600
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331 | 11.620000000 0.28334900
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332 | })
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333 | (type: [am = s]
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334 | {exp coef:0} = {
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335 | 3.465000000 1.00000000
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336 | })
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337 | (type: [am = s]
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338 | {exp coef:0} = {
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339 | 1.233000000 1.00000000
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340 | })
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341 | (type: [am = s]
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342 | {exp coef:0} = {
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343 | 0.201800000 1.00000000
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344 | })
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345 | (type: [am = s]
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346 | {exp coef:0} = {
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347 | 0.078050000 1.00000000
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348 | })
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349 | (type: [am = p]
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350 | {exp coef:0} = {
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351 | 141.500000000 0.01788200
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352 | 33.220000000 0.12037500
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353 | 10.390000000 0.41158000
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354 | 3.593000000 0.59535300
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355 | })
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356 | (type: [am = p]
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357 | {exp coef:0} = {
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358 | 3.593000000 0.21175800
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359 | 1.242000000 0.83779500
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360 | })
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361 | (type: [am = p]
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362 | {exp coef:0} = {
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363 | 0.304000000 1.00000000
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364 | })
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365 | (type: [am = p]
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366 | {exp coef:0} = {
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367 | 0.076290000 1.00000000
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368 | })
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369 | % AUGMENTING FUNCTIONS: (1d)
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370 | (type: [am = d]
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371 | {exp coef:0} = {
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372 | 0.32500000 1.00000000
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373 | })
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374 | ]
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375 | %
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376 | % BASIS SET: (11s,7p) -> [6s,4p]
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377 | silicon: "DZP (Dunning)": [
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378 | (type: [am = s]
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379 | {exp coef:0} = {
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380 | 26740.000000000 0.00258300
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381 | 4076.000000000 0.01923700
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382 | 953.300000000 0.09384300
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383 | 274.600000000 0.34123500
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384 | 90.680000000 0.64167500
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385 | })
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386 | (type: [am = s]
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387 | {exp coef:0} = {
|
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388 | 90.680000000 0.12143900
|
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389 | 33.530000000 0.65314300
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390 | 13.460000000 0.27762400
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391 | })
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392 | (type: [am = s]
|
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393 | {exp coef:0} = {
|
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394 | 4.051000000 1.00000000
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395 | })
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396 | (type: [am = s]
|
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397 | {exp coef:0} = {
|
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398 | 1.484000000 1.00000000
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399 | })
|
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400 | (type: [am = s]
|
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401 | {exp coef:0} = {
|
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402 | 0.270400000 1.00000000
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403 | })
|
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404 | (type: [am = s]
|
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405 | {exp coef:0} = {
|
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406 | 0.099320000 1.00000000
|
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407 | })
|
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408 | (type: [am = p]
|
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409 | {exp coef:0} = {
|
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410 | 163.700000000 0.01149800
|
---|
411 | 38.350000000 0.07772600
|
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412 | 12.020000000 0.26359500
|
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413 | 4.185000000 0.75826900
|
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414 | })
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415 | (type: [am = p]
|
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416 | {exp coef:0} = {
|
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417 | 4.185000000 -1.17304500
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418 | 1.483000000 1.43833500
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419 | })
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420 | (type: [am = p]
|
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421 | {exp coef:0} = {
|
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422 | 0.335000000 1.00000000
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423 | })
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424 | (type: [am = p]
|
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425 | {exp coef:0} = {
|
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426 | 0.096990000 1.00000000
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427 | })
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428 | % AUGMENTING FUNCTIONS: (1d)
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429 | (type: [am = d]
|
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430 | {exp coef:0} = {
|
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431 | 0.55000000 1.00000000
|
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432 | })
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433 | ]
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434 | %
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435 | % BASIS SET: (11s,7p) -> [6s,4p]
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436 | phosphorus: "DZP (Dunning)": [
|
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437 | (type: [am = s]
|
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438 | {exp coef:0} = {
|
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439 | 30630.000000000 0.00261900
|
---|
440 | 4684.000000000 0.01947900
|
---|
441 | 1094.000000000 0.09520700
|
---|
442 | 315.300000000 0.34574200
|
---|
443 | 104.100000000 0.63628800
|
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444 | })
|
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445 | (type: [am = s]
|
---|
446 | {exp coef:0} = {
|
---|
447 | 104.100000000 0.13070600
|
---|
448 | 38.420000000 0.65027400
|
---|
449 | 15.450000000 0.27230800
|
---|
450 | })
|
---|
451 | (type: [am = s]
|
---|
452 | {exp coef:0} = {
|
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453 | 4.656000000 1.00000000
|
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454 | })
|
---|
455 | (type: [am = s]
|
---|
456 | {exp coef:0} = {
|
---|
457 | 1.759000000 1.00000000
|
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458 | })
|
---|
459 | (type: [am = s]
|
---|
460 | {exp coef:0} = {
|
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461 | 0.340900000 1.00000000
|
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462 | })
|
---|
463 | (type: [am = s]
|
---|
464 | {exp coef:0} = {
|
---|
465 | 0.123800000 1.00000000
|
---|
466 | })
|
---|
467 | (type: [am = p]
|
---|
468 | {exp coef:0} = {
|
---|
469 | 187.700000000 0.01315800
|
---|
470 | 43.630000000 0.09049400
|
---|
471 | 13.600000000 0.30505400
|
---|
472 | 4.766000000 0.71357900
|
---|
473 | })
|
---|
474 | (type: [am = p]
|
---|
475 | {exp coef:0} = {
|
---|
476 | 4.766000000 -0.79257300
|
---|
477 | 1.743000000 1.42998700
|
---|
478 | })
|
---|
479 | (type: [am = p]
|
---|
480 | {exp coef:0} = {
|
---|
481 | 0.419200000 1.00000000
|
---|
482 | })
|
---|
483 | (type: [am = p]
|
---|
484 | {exp coef:0} = {
|
---|
485 | 0.124500000 1.00000000
|
---|
486 | })
|
---|
487 | % AUGMENTING FUNCTIONS: (1d)
|
---|
488 | (type: [am = d]
|
---|
489 | {exp coef:0} = {
|
---|
490 | 0.60000000 1.00000000
|
---|
491 | })
|
---|
492 | ]
|
---|
493 | %
|
---|
494 | % BASIS SET: (11s,7p) -> [6s,4p]
|
---|
495 | sulfur: "DZP (Dunning)": [
|
---|
496 | (type: [am = s]
|
---|
497 | {exp coef:0} = {
|
---|
498 | 35710.000000000 0.00256500
|
---|
499 | 5397.000000000 0.01940500
|
---|
500 | 1250.000000000 0.09559500
|
---|
501 | 359.900000000 0.34579300
|
---|
502 | 119.200000000 0.63579400
|
---|
503 | })
|
---|
504 | (type: [am = s]
|
---|
505 | {exp coef:0} = {
|
---|
506 | 119.200000000 0.13009600
|
---|
507 | 43.980000000 0.65130100
|
---|
508 | 17.630000000 0.27195500
|
---|
509 | })
|
---|
510 | (type: [am = s]
|
---|
511 | {exp coef:0} = {
|
---|
512 | 5.420000000 1.00000000
|
---|
513 | })
|
---|
514 | (type: [am = s]
|
---|
515 | {exp coef:0} = {
|
---|
516 | 2.074000000 1.00000000
|
---|
517 | })
|
---|
518 | (type: [am = s]
|
---|
519 | {exp coef:0} = {
|
---|
520 | 0.424600000 1.00000000
|
---|
521 | })
|
---|
522 | (type: [am = s]
|
---|
523 | {exp coef:0} = {
|
---|
524 | 0.151900000 1.00000000
|
---|
525 | })
|
---|
526 | (type: [am = p]
|
---|
527 | {exp coef:0} = {
|
---|
528 | 212.900000000 0.01409100
|
---|
529 | 49.600000000 0.09668500
|
---|
530 | 15.520000000 0.32387400
|
---|
531 | 5.476000000 0.69175600
|
---|
532 | })
|
---|
533 | (type: [am = p]
|
---|
534 | {exp coef:0} = {
|
---|
535 | 5.476000000 -0.62673700
|
---|
536 | 2.044000000 1.37705100
|
---|
537 | })
|
---|
538 | (type: [am = p]
|
---|
539 | {exp coef:0} = {
|
---|
540 | 0.521800000 1.00000000
|
---|
541 | })
|
---|
542 | (type: [am = p]
|
---|
543 | {exp coef:0} = {
|
---|
544 | 0.150600000 1.00000000
|
---|
545 | })
|
---|
546 | % AUGMENTING FUNCTIONS: (1d)
|
---|
547 | (type: [am = d]
|
---|
548 | {exp coef:0} = {
|
---|
549 | 0.70000000 1.00000000
|
---|
550 | })
|
---|
551 | ]
|
---|
552 | %
|
---|
553 | % BASIS SET: (11s,7p) -> [6s,4p]
|
---|
554 | chlorine: "DZP (Dunning)": [
|
---|
555 | (type: [am = s]
|
---|
556 | {exp coef:0} = {
|
---|
557 | 40850.000000000 0.00253200
|
---|
558 | 6179.000000000 0.01920700
|
---|
559 | 1425.000000000 0.09525700
|
---|
560 | 409.200000000 0.34558900
|
---|
561 | 135.500000000 0.63640100
|
---|
562 | })
|
---|
563 | (type: [am = s]
|
---|
564 | {exp coef:0} = {
|
---|
565 | 135.500000000 0.12095600
|
---|
566 | 50.130000000 0.64851100
|
---|
567 | 20.210000000 0.27548700
|
---|
568 | })
|
---|
569 | (type: [am = s]
|
---|
570 | {exp coef:0} = {
|
---|
571 | 6.283000000 1.00000000
|
---|
572 | })
|
---|
573 | (type: [am = s]
|
---|
574 | {exp coef:0} = {
|
---|
575 | 2.460000000 1.00000000
|
---|
576 | })
|
---|
577 | (type: [am = s]
|
---|
578 | {exp coef:0} = {
|
---|
579 | 0.527100000 1.00000000
|
---|
580 | })
|
---|
581 | (type: [am = s]
|
---|
582 | {exp coef:0} = {
|
---|
583 | 0.188400000 1.00000000
|
---|
584 | })
|
---|
585 | (type: [am = p]
|
---|
586 | {exp coef:0} = {
|
---|
587 | 240.800000000 0.01459500
|
---|
588 | 56.560000000 0.09904700
|
---|
589 | 17.850000000 0.33046200
|
---|
590 | 6.350000000 0.68287400
|
---|
591 | })
|
---|
592 | (type: [am = p]
|
---|
593 | {exp coef:0} = {
|
---|
594 | 6.350000000 -0.56178500
|
---|
595 | 2.403000000 1.35190100
|
---|
596 | })
|
---|
597 | (type: [am = p]
|
---|
598 | {exp coef:0} = {
|
---|
599 | 0.641000000 1.00000000
|
---|
600 | })
|
---|
601 | (type: [am = p]
|
---|
602 | {exp coef:0} = {
|
---|
603 | 0.183800000 1.00000000
|
---|
604 | })
|
---|
605 | % AUGMENTING FUNCTIONS: (1d)
|
---|
606 | (type: [am = d]
|
---|
607 | {exp coef:0} = {
|
---|
608 | 0.75000000 1.00000000
|
---|
609 | })
|
---|
610 | ]
|
---|
611 | )
|
---|