| 1 | %BASIS "STO-3G" SPHERICAL
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| 2 | basis:(
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| 3 | %Elements References
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| 4 | %-------- ----------
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| 5 | % H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
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| 6 | %Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople,
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| 7 | % J. Chem. Phys. 2769 (1970).
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| 8 | %K,Ca - : W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. Stewart,
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| 9 | %Ga - Kr: J. Am. Chem. Soc. 19, 2225 (1980).
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| 10 | %Sc - Zn: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983) + Gaussian.
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| 11 | % Y - Cd: W.J. Pietro and W.J. Hehre, J. Comp. Chem. 4, 241 (1983). + Gaussian
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| 12 | %
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| 13 | %
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| 14 | % BASIS SET: (3S) -> [1S]
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| 15 | hydrogen: "STO-3G": [
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| 16 | (type: [am = s]
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| 17 | {exp coef:0} = {
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| 18 | 3.425250910 0.15432897
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| 19 | 0.623913730 0.53532814
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| 20 | 0.168855400 0.44463454
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| 21 | })
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| 22 | ]
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| 23 | %
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| 24 | % BASIS SET: (3S) -> [1S]
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| 25 | helium: "STO-3G": [
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| 26 | (type: [am = s]
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| 27 | {exp coef:0} = {
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| 28 | 6.362421390 0.15432897
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| 29 | 1.158923000 0.53532814
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| 30 | 0.313649790 0.44463454
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| 31 | })
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| 32 | ]
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| 33 | %
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| 34 | % BASIS SET: (6S,3P) -> [2S,1P]
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| 35 | lithium: "STO-3G": [
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| 36 | (type: [am = s]
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| 37 | {exp coef:0} = {
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| 38 | 16.119575000 0.15432897
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| 39 | 2.936200700 0.53532814
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| 40 | 0.794650500 0.44463454
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| 41 | })
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| 42 | (type: [am = p am = s]
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| 43 | {exp coef:1 coef:0} = {
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| 44 | 0.636289700 -0.09996723 0.15591627
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| 45 | 0.147860100 0.39951283 0.60768372
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| 46 | 0.048088700 0.70011547 0.39195739
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| 47 | })
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| 48 | ]
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| 49 | %
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| 50 | % BASIS SET: (6S,3P) -> [2S,1P]
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| 51 | beryllium: "STO-3G": [
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| 52 | (type: [am = s]
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| 53 | {exp coef:0} = {
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| 54 | 30.167871000 0.15432897
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| 55 | 5.495115300 0.53532814
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| 56 | 1.487192700 0.44463454
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| 57 | })
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| 58 | (type: [am = p am = s]
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| 59 | {exp coef:1 coef:0} = {
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| 60 | 1.314833100 -0.09996723 0.15591627
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| 61 | 0.305538900 0.39951283 0.60768372
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| 62 | 0.099370700 0.70011547 0.39195739
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| 63 | })
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| 64 | ]
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| 65 | %
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| 66 | % BASIS SET: (6S,3P) -> [2S,1P]
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| 67 | boron: "STO-3G": [
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| 68 | (type: [am = s]
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| 69 | {exp coef:0} = {
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| 70 | 48.791113000 0.15432897
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| 71 | 8.887362200 0.53532814
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| 72 | 2.405267000 0.44463454
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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 | 2.236956100 -0.09996723 0.15591627
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| 77 | 0.519820500 0.39951283 0.60768372
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| 78 | 0.169061800 0.70011547 0.39195739
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| 79 | })
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| 80 | ]
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| 81 | %
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| 82 | % BASIS SET: (6S,3P) -> [2S,1P]
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| 83 | carbon: "STO-3G": [
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| 84 | (type: [am = s]
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| 85 | {exp coef:0} = {
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| 86 | 71.616837000 0.15432897
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| 87 | 13.045096000 0.53532814
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| 88 | 3.530512200 0.44463454
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| 89 | })
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| 90 | (type: [am = p am = s]
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| 91 | {exp coef:1 coef:0} = {
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| 92 | 2.941249400 -0.09996723 0.15591627
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| 93 | 0.683483100 0.39951283 0.60768372
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| 94 | 0.222289900 0.70011547 0.39195739
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| 95 | })
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| 96 | ]
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| 97 | %
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| 98 | % BASIS SET: (6S,3P) -> [2S,1P]
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| 99 | nitrogen: "STO-3G": [
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| 100 | (type: [am = s]
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| 101 | {exp coef:0} = {
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| 102 | 99.106169000 0.15432897
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| 103 | 18.052312000 0.53532814
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| 104 | 4.885660200 0.44463454
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| 105 | })
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| 106 | (type: [am = p am = s]
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| 107 | {exp coef:1 coef:0} = {
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| 108 | 3.780455900 -0.09996723 0.15591627
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| 109 | 0.878496600 0.39951283 0.60768372
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| 110 | 0.285714400 0.70011547 0.39195739
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| 111 | })
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| 112 | ]
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| 113 | %
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| 114 | % BASIS SET: (6S,3P) -> [2S,1P]
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| 115 | oxygen: "STO-3G": [
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| 116 | (type: [am = s]
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| 117 | {exp coef:0} = {
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| 118 | 130.709320000 0.15432897
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| 119 | 23.808861000 0.53532814
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| 120 | 6.443608300 0.44463454
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| 121 | })
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| 122 | (type: [am = p am = s]
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| 123 | {exp coef:1 coef:0} = {
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| 124 | 5.033151300 -0.09996723 0.15591627
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| 125 | 1.169596100 0.39951283 0.60768372
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| 126 | 0.380389000 0.70011547 0.39195739
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| 127 | })
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| 128 | ]
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| 129 | %
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| 130 | % BASIS SET: (6S,3P) -> [2S,1P]
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| 131 | fluorine: "STO-3G": [
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| 132 | (type: [am = s]
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| 133 | {exp coef:0} = {
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| 134 | 166.679130000 0.15432897
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| 135 | 30.360812000 0.53532814
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| 136 | 8.216820700 0.44463454
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| 137 | })
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| 138 | (type: [am = p am = s]
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| 139 | {exp coef:1 coef:0} = {
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| 140 | 6.464803200 -0.09996723 0.15591627
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| 141 | 1.502281200 0.39951283 0.60768372
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| 142 | 0.488588500 0.70011547 0.39195739
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| 143 | })
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| 144 | ]
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| 145 | %
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| 146 | % BASIS SET: (6S,3P) -> [2S,1P]
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| 147 | neon: "STO-3G": [
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| 148 | (type: [am = s]
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| 149 | {exp coef:0} = {
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| 150 | 207.015610000 0.15432897
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| 151 | 37.708151000 0.53532814
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| 152 | 10.205297000 0.44463454
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| 153 | })
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| 154 | (type: [am = p am = s]
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| 155 | {exp coef:1 coef:0} = {
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| 156 | 8.246315100 -0.09996723 0.15591627
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| 157 | 1.916266200 0.39951283 0.60768372
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| 158 | 0.623229300 0.70011547 0.39195739
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| 159 | })
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| 160 | ]
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| 161 | %
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| 162 | % BASIS SET: (9S,6P) -> [3S,2P]
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| 163 | sodium: "STO-3G": [
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| 164 | (type: [am = s]
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| 165 | {exp coef:0} = {
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| 166 | 250.772430000 0.15432897
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| 167 | 45.678511000 0.53532814
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| 168 | 12.362388000 0.44463454
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| 169 | })
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| 170 | (type: [am = p am = s]
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| 171 | {exp coef:1 coef:0} = {
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| 172 | 12.040193000 -0.09996723 0.15591628
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| 173 | 2.797881900 0.39951283 0.60768372
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| 174 | 0.909958000 0.70011547 0.39195739
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| 175 | })
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| 176 | (type: [am = p am = s]
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| 177 | {exp coef:1 coef:0} = {
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| 178 | 1.478740600 -0.21962037 0.01058760
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| 179 | 0.412564900 0.22559543 0.59516701
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| 180 | 0.161475100 0.90039843 0.46200101
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| 181 | })
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| 182 | ]
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| 183 | %
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| 184 | % BASIS SET: (9S,6P) -> [3S,2P]
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| 185 | magnesium: "STO-3G": [
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| 186 | (type: [am = s]
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| 187 | {exp coef:0} = {
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| 188 | 299.237400000 0.15432897
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| 189 | 54.506470000 0.53532814
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| 190 | 14.751580000 0.44463454
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| 191 | })
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| 192 | (type: [am = p am = s]
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| 193 | {exp coef:1 coef:0} = {
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| 194 | 15.121820000 -0.09996723 0.15591628
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| 195 | 3.513987000 0.39951283 0.60768372
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| 196 | 1.142857000 0.70011547 0.39195739
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| 197 | })
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| 198 | (type: [am = p am = s]
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| 199 | {exp coef:1 coef:0} = {
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| 200 | 1.395448000 -0.21962037 0.01058760
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| 201 | 0.389326000 0.22559543 0.59516701
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| 202 | 0.152380000 0.90039843 0.46200101
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| 203 | })
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| 204 | ]
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| 205 | %
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| 206 | % BASIS SET: (9S,6P) -> [3S,2P]
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| 207 | aluminum: "STO-3G": [
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| 208 | (type: [am = s]
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| 209 | {exp coef:0} = {
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| 210 | 351.421476700 0.15432897
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| 211 | 64.011860670 0.53532814
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| 212 | 17.324107610 0.44463454
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| 213 | })
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| 214 | (type: [am = p am = s]
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| 215 | {exp coef:1 coef:0} = {
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| 216 | 18.899396210 -0.09996723 0.15591628
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| 217 | 4.391813233 0.39951283 0.60768372
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| 218 | 1.428353970 0.70011547 0.39195739
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| 219 | })
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| 220 | (type: [am = p am = s]
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| 221 | {exp coef:1 coef:0} = {
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| 222 | 1.395448293 -0.21962037 0.01058760
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| 223 | 0.389326532 0.22559543 0.59516701
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| 224 | 0.152379766 0.90039843 0.46200101
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| 225 | })
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| 226 | ]
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| 227 | %
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| 228 | % BASIS SET: (9S,6P) -> [3S,2P]
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| 229 | silicon: "STO-3G": [
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| 230 | (type: [am = s]
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| 231 | {exp coef:0} = {
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| 232 | 407.797551400 0.15432897
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| 233 | 74.280833050 0.53532814
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| 234 | 20.103292290 0.44463454
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| 235 | })
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| 236 | (type: [am = p am = s]
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| 237 | {exp coef:1 coef:0} = {
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| 238 | 23.193656060 -0.09996723 0.15591628
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| 239 | 5.389706871 0.39951283 0.60768372
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| 240 | 1.752899952 0.70011547 0.39195739
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| 241 | })
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| 242 | (type: [am = p am = s]
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| 243 | {exp coef:1 coef:0} = {
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| 244 | 1.478740622 -0.21962037 0.01058760
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| 245 | 0.412564880 0.22559543 0.59516701
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| 246 | 0.161475098 0.90039843 0.46200101
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| 247 | })
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| 248 | ]
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| 249 | %
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| 250 | % BASIS SET: (9S,6P) -> [3S,2P]
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| 251 | phosphorus: "STO-3G": [
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| 252 | (type: [am = s]
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| 253 | {exp coef:0} = {
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| 254 | 468.365637800 0.15432897
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| 255 | 85.313385590 0.53532814
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| 256 | 23.089131560 0.44463454
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| 257 | })
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| 258 | (type: [am = p am = s]
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| 259 | {exp coef:1 coef:0} = {
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| 260 | 28.032639580 -0.09996723 0.15591628
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| 261 | 6.514182577 0.39951283 0.60768372
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| 262 | 2.118614352 0.70011547 0.39195739
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| 263 | })
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| 264 | (type: [am = p am = s]
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| 265 | {exp coef:1 coef:0} = {
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| 266 | 1.743103231 -0.21962037 0.01058760
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| 267 | 0.486321377 0.22559543 0.59516701
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| 268 | 0.190342891 0.90039843 0.46200101
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| 269 | })
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| 270 | ]
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| 271 | %
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| 272 | % BASIS SET: (9S,6P) -> [3S,2P]
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| 273 | sulfur: "STO-3G": [
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| 274 | (type: [am = s]
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| 275 | {exp coef:0} = {
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| 276 | 533.125735900 0.15432897
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| 277 | 97.109518300 0.53532814
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| 278 | 26.281625420 0.44463454
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| 279 | })
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| 280 | (type: [am = p am = s]
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| 281 | {exp coef:1 coef:0} = {
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| 282 | 33.329751730 -0.09996723 0.15591628
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| 283 | 7.745117521 0.39951283 0.60768372
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| 284 | 2.518952599 0.70011547 0.39195739
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| 285 | })
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| 286 | (type: [am = p am = s]
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| 287 | {exp coef:1 coef:0} = {
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| 288 | 2.029194274 -0.21962037 0.01058760
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| 289 | 0.566140052 0.22559543 0.59516701
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| 290 | 0.221583379 0.90039843 0.46200101
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| 291 | })
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| 292 | ]
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| 293 | %
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| 294 | % BASIS SET: (9S,6P) -> [3S,2P]
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| 295 | chlorine: "STO-3G": [
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| 296 | (type: [am = s]
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| 297 | {exp coef:0} = {
|
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| 298 | 601.345613600 0.15432897
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| 299 | 109.535854200 0.53532814
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| 300 | 29.644676860 0.44463454
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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 | 38.960418890 -0.09996723 0.15591628
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| 305 | 9.053563477 0.39951283 0.60768372
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| 306 | 2.944499834 0.70011547 0.39195739
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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 | 2.129386495 -0.21962037 0.01058760
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| 311 | 0.594093427 0.22559543 0.59516701
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| 312 | 0.232524141 0.90039843 0.46200101
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| 313 | })
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| 314 | ]
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| 315 | %
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| 316 | % BASIS SET: (9S,6P) -> [3S,2P]
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| 317 | argon: "STO-3G": [
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| 318 | (type: [am = s]
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| 319 | {exp coef:0} = {
|
|---|
| 320 | 674.446518400 0.15432897
|
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| 321 | 122.851275300 0.53532814
|
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| 322 | 33.248349450 0.44463454
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| 323 | })
|
|---|
| 324 | (type: [am = p am = s]
|
|---|
| 325 | {exp coef:1 coef:0} = {
|
|---|
| 326 | 45.164243920 -0.09996723 0.15591628
|
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| 327 | 10.495199000 0.39951283 0.60768372
|
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| 328 | 3.413364448 0.70011547 0.39195739
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| 329 | })
|
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| 330 | (type: [am = p am = s]
|
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| 331 | {exp coef:1 coef:0} = {
|
|---|
| 332 | 2.621366518 -0.21962037 0.01058760
|
|---|
| 333 | 0.731354605 0.22559543 0.59516701
|
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| 334 | 0.286247236 0.90039843 0.46200101
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| 335 | })
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| 336 | ]
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| 337 | %
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| 338 | % BASIS SET: (12S,9P) -> [4S,3P]
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| 339 | potassium: "STO-3G": [
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| 340 | (type: [am = s]
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| 341 | {exp coef:0} = {
|
|---|
| 342 | 771.510368100 0.15432897
|
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| 343 | 140.531576600 0.53532814
|
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| 344 | 38.033328990 0.44463454
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| 345 | })
|
|---|
| 346 | (type: [am = p am = s]
|
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| 347 | {exp coef:1 coef:0} = {
|
|---|
| 348 | 52.402039790 -0.09996723 0.15591628
|
|---|
| 349 | 12.177107100 0.39951283 0.60768372
|
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| 350 | 3.960373165 0.70011547 0.39195739
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| 351 | })
|
|---|
| 352 | (type: [am = p am = s]
|
|---|
| 353 | {exp coef:1 coef:0} = {
|
|---|
| 354 | 3.651583985 -0.21962037 0.01058760
|
|---|
| 355 | 1.018782663 0.22559543 0.59516701
|
|---|
| 356 | 0.398744630 0.90039843 0.46200101
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| 357 | })
|
|---|
| 358 | (type: [am = p am = s]
|
|---|
| 359 | {exp coef:1 coef:0} = {
|
|---|
| 360 | 0.503982251 -0.30884412 -0.12154686
|
|---|
| 361 | 0.186001147 0.01960641 0.57152276
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| 362 | 0.082140067 1.13103444 0.54989495
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| 363 | })
|
|---|
| 364 | ]
|
|---|
| 365 | %
|
|---|
| 366 | % BASIS SET: (12S,9P) -> [4S,3P]
|
|---|
| 367 | calcium: "STO-3G": [
|
|---|
| 368 | (type: [am = s]
|
|---|
| 369 | {exp coef:0} = {
|
|---|
| 370 | 854.032495100 0.15432897
|
|---|
| 371 | 155.563085100 0.53532814
|
|---|
| 372 | 42.101441790 0.44463454
|
|---|
| 373 | })
|
|---|
| 374 | (type: [am = p am = s]
|
|---|
| 375 | {exp coef:1 coef:0} = {
|
|---|
| 376 | 59.560299440 -0.09996723 0.15591628
|
|---|
| 377 | 13.840532700 0.39951283 0.60768372
|
|---|
| 378 | 4.501370797 0.70011547 0.39195739
|
|---|
| 379 | })
|
|---|
| 380 | (type: [am = p am = s]
|
|---|
| 381 | {exp coef:1 coef:0} = {
|
|---|
| 382 | 4.374706256 -0.21962037 0.01058760
|
|---|
| 383 | 1.220531941 0.22559543 0.59516701
|
|---|
| 384 | 0.477707930 0.90039843 0.46200101
|
|---|
| 385 | })
|
|---|
| 386 | (type: [am = p am = s]
|
|---|
| 387 | {exp coef:1 coef:0} = {
|
|---|
| 388 | 0.455848976 -0.30884412 -0.12154686
|
|---|
| 389 | 0.168236941 0.01960641 0.57152276
|
|---|
| 390 | 0.074295207 1.13103444 0.54989495
|
|---|
| 391 | })
|
|---|
| 392 | ]
|
|---|
| 393 | %
|
|---|
| 394 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 395 | scandium: "STO-3G": [
|
|---|
| 396 | (type: [am = s]
|
|---|
| 397 | {exp coef:0} = {
|
|---|
| 398 | 941.662425000 0.15432897
|
|---|
| 399 | 171.524986200 0.53532814
|
|---|
| 400 | 46.421355160 0.44463454
|
|---|
| 401 | })
|
|---|
| 402 | (type: [am = p am = s]
|
|---|
| 403 | {exp coef:1 coef:0} = {
|
|---|
| 404 | 67.176687710 -0.09996723 0.15591628
|
|---|
| 405 | 15.610417540 0.39951283 0.60768372
|
|---|
| 406 | 5.076992278 0.70011547 0.39195739
|
|---|
| 407 | })
|
|---|
| 408 | (type: [am = p am = s]
|
|---|
| 409 | {exp coef:1 coef:0} = {
|
|---|
| 410 | 4.698159231 -0.22776350 0.00495151
|
|---|
| 411 | 1.433088313 0.21754360 0.57776647
|
|---|
| 412 | 0.552930024 0.91667696 0.48464604
|
|---|
| 413 | })
|
|---|
| 414 | (type: [(am = d puream = 1)]
|
|---|
| 415 | {exp coef:0} = {
|
|---|
| 416 | 0.551700068 0.21976795
|
|---|
| 417 | 0.168286106 0.65554736
|
|---|
| 418 | 0.064930011 0.28657326
|
|---|
| 419 | })
|
|---|
| 420 | (type: [am = p am = s]
|
|---|
| 421 | {exp coef:1 coef:0} = {
|
|---|
| 422 | 0.630932838 -0.30884412 -0.12154686
|
|---|
| 423 | 0.232853898 0.01960641 0.57152276
|
|---|
| 424 | 0.102830736 1.13103444 0.54989495
|
|---|
| 425 | })
|
|---|
| 426 | ]
|
|---|
| 427 | %
|
|---|
| 428 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 429 | titanium: "STO-3G": [
|
|---|
| 430 | (type: [am = s]
|
|---|
| 431 | {exp coef:0} = {
|
|---|
| 432 | 1033.571245000 0.15432897
|
|---|
| 433 | 188.266292600 0.53532814
|
|---|
| 434 | 50.952206010 0.44463454
|
|---|
| 435 | })
|
|---|
| 436 | (type: [am = p am = s]
|
|---|
| 437 | {exp coef:1 coef:0} = {
|
|---|
| 438 | 75.251204600 -0.09996723 0.15591628
|
|---|
| 439 | 17.486761620 0.39951283 0.60768372
|
|---|
| 440 | 5.687237606 0.70011547 0.39195739
|
|---|
| 441 | })
|
|---|
| 442 | (type: [am = p am = s]
|
|---|
| 443 | {exp coef:1 coef:0} = {
|
|---|
| 444 | 5.395535474 -0.22776350 0.00495151
|
|---|
| 445 | 1.645810296 0.21754360 0.57776647
|
|---|
| 446 | 0.635004777 0.91667696 0.48464604
|
|---|
| 447 | })
|
|---|
| 448 | (type: [(am = d puream = 1)]
|
|---|
| 449 | {exp coef:0} = {
|
|---|
| 450 | 1.645981194 0.21976795
|
|---|
| 451 | 0.502076728 0.65554736
|
|---|
| 452 | 0.193716810 0.28657326
|
|---|
| 453 | })
|
|---|
| 454 | (type: [am = p am = s]
|
|---|
| 455 | {exp coef:1 coef:0} = {
|
|---|
| 456 | 0.712264025 -0.30884412 -0.12154686
|
|---|
| 457 | 0.262870220 0.01960641 0.57152276
|
|---|
| 458 | 0.116086261 1.13103444 0.54989495
|
|---|
| 459 | })
|
|---|
| 460 | ]
|
|---|
| 461 | %
|
|---|
| 462 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 463 | vanadium: "STO-3G": [
|
|---|
| 464 | (type: [am = s]
|
|---|
| 465 | {exp coef:0} = {
|
|---|
| 466 | 1130.762517000 0.15432897
|
|---|
| 467 | 205.969804100 0.53532814
|
|---|
| 468 | 55.743467110 0.44463454
|
|---|
| 469 | })
|
|---|
| 470 | (type: [am = p am = s]
|
|---|
| 471 | {exp coef:1 coef:0} = {
|
|---|
| 472 | 83.783850110 -0.09996723 0.15591628
|
|---|
| 473 | 19.469564930 0.39951283 0.60768372
|
|---|
| 474 | 6.332106784 0.70011547 0.39195739
|
|---|
| 475 | })
|
|---|
| 476 | (type: [am = p am = s]
|
|---|
| 477 | {exp coef:1 coef:0} = {
|
|---|
| 478 | 6.141151276 -0.22776350 0.00495151
|
|---|
| 479 | 1.873246881 0.21754360 0.57776647
|
|---|
| 480 | 0.722756883 0.91667696 0.48464604
|
|---|
| 481 | })
|
|---|
| 482 | (type: [(am = d puream = 1)]
|
|---|
| 483 | {exp coef:0} = {
|
|---|
| 484 | 2.964817927 0.21976795
|
|---|
| 485 | 0.904363968 0.65554736
|
|---|
| 486 | 0.348931734 0.28657326
|
|---|
| 487 | })
|
|---|
| 488 | (type: [am = p am = s]
|
|---|
| 489 | {exp coef:1 coef:0} = {
|
|---|
| 490 | 0.712264025 -0.30884412 -0.12154686
|
|---|
| 491 | 0.262870220 0.01960641 0.57152276
|
|---|
| 492 | 0.116086261 1.13103444 0.54989495
|
|---|
| 493 | })
|
|---|
| 494 | ]
|
|---|
| 495 | %
|
|---|
| 496 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 497 | chromium: "STO-3G": [
|
|---|
| 498 | (type: [am = s]
|
|---|
| 499 | {exp coef:0} = {
|
|---|
| 500 | 1232.320450000 0.15432897
|
|---|
| 501 | 224.468708200 0.53532814
|
|---|
| 502 | 60.749992510 0.44463454
|
|---|
| 503 | })
|
|---|
| 504 | (type: [am = p am = s]
|
|---|
| 505 | {exp coef:1 coef:0} = {
|
|---|
| 506 | 92.774624230 -0.09996723 0.15591628
|
|---|
| 507 | 21.558827490 0.39951283 0.60768372
|
|---|
| 508 | 7.011599810 0.70011547 0.39195739
|
|---|
| 509 | })
|
|---|
| 510 | (type: [am = p am = s]
|
|---|
| 511 | {exp coef:1 coef:0} = {
|
|---|
| 512 | 6.899488096 -0.22776350 0.00495151
|
|---|
| 513 | 2.104563782 0.21754360 0.57776647
|
|---|
| 514 | 0.812006134 0.91667696 0.48464604
|
|---|
| 515 | })
|
|---|
| 516 | (type: [(am = d puream = 1)]
|
|---|
| 517 | {exp coef:0} = {
|
|---|
| 518 | 4.241479241 0.21976795
|
|---|
| 519 | 1.293786360 0.65554736
|
|---|
| 520 | 0.499182999 0.28657326
|
|---|
| 521 | })
|
|---|
| 522 | (type: [am = p am = s]
|
|---|
| 523 | {exp coef:1 coef:0} = {
|
|---|
| 524 | 0.754778054 -0.30884412 -0.12154686
|
|---|
| 525 | 0.278560571 0.01960641 0.57152276
|
|---|
| 526 | 0.123015285 1.13103444 0.54989495
|
|---|
| 527 | })
|
|---|
| 528 | ]
|
|---|
| 529 | %
|
|---|
| 530 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 531 | manganese: "STO-3G": [
|
|---|
| 532 | (type: [am = s]
|
|---|
| 533 | {exp coef:0} = {
|
|---|
| 534 | 1337.153266000 0.15432897
|
|---|
| 535 | 243.564136500 0.53532814
|
|---|
| 536 | 65.917960620 0.44463454
|
|---|
| 537 | })
|
|---|
| 538 | (type: [am = p am = s]
|
|---|
| 539 | {exp coef:1 coef:0} = {
|
|---|
| 540 | 102.022002100 -0.09996723 0.15591628
|
|---|
| 541 | 23.707719230 0.39951283 0.60768372
|
|---|
| 542 | 7.710486098 0.70011547 0.39195739
|
|---|
| 543 | })
|
|---|
| 544 | (type: [am = p am = s]
|
|---|
| 545 | {exp coef:1 coef:0} = {
|
|---|
| 546 | 7.701960922 -0.22776350 0.00495151
|
|---|
| 547 | 2.349343572 0.21754360 0.57776647
|
|---|
| 548 | 0.906449787 0.91667696 0.48464604
|
|---|
| 549 | })
|
|---|
| 550 | (type: [(am = d puream = 1)]
|
|---|
| 551 | {exp coef:0} = {
|
|---|
| 552 | 5.426950461 0.21976795
|
|---|
| 553 | 1.655392868 0.65554736
|
|---|
| 554 | 0.638702032 0.28657326
|
|---|
| 555 | })
|
|---|
| 556 | (type: [am = p am = s]
|
|---|
| 557 | {exp coef:1 coef:0} = {
|
|---|
| 558 | 0.670982286 -0.30884412 -0.12154686
|
|---|
| 559 | 0.247634663 0.01960641 0.57152276
|
|---|
| 560 | 0.109358078 1.13103444 0.54989495
|
|---|
| 561 | })
|
|---|
| 562 | ]
|
|---|
| 563 | %
|
|---|
| 564 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 565 | iron: "STO-3G": [
|
|---|
| 566 | (type: [am = s]
|
|---|
| 567 | {exp coef:0} = {
|
|---|
| 568 | 1447.400411000 0.15432897
|
|---|
| 569 | 263.645791600 0.53532814
|
|---|
| 570 | 71.352840190 0.44463454
|
|---|
| 571 | })
|
|---|
| 572 | (type: [am = p am = s]
|
|---|
| 573 | {exp coef:1 coef:0} = {
|
|---|
| 574 | 111.919489100 -0.09996723 0.15591628
|
|---|
| 575 | 26.007682360 0.39951283 0.60768372
|
|---|
| 576 | 8.458505490 0.70011547 0.39195739
|
|---|
| 577 | })
|
|---|
| 578 | (type: [am = p am = s]
|
|---|
| 579 | {exp coef:1 coef:0} = {
|
|---|
| 580 | 8.548569754 -0.22776350 0.00495151
|
|---|
| 581 | 2.607586250 0.21754360 0.57776647
|
|---|
| 582 | 1.006087840 0.91667696 0.48464604
|
|---|
| 583 | })
|
|---|
| 584 | (type: [(am = d puream = 1)]
|
|---|
| 585 | {exp coef:0} = {
|
|---|
| 586 | 6.411803475 0.21976795
|
|---|
| 587 | 1.955804428 0.65554736
|
|---|
| 588 | 0.754610151 0.28657326
|
|---|
| 589 | })
|
|---|
| 590 | (type: [am = p am = s]
|
|---|
| 591 | {exp coef:1 coef:0} = {
|
|---|
| 592 | 0.592115681 -0.30884412 -0.12154686
|
|---|
| 593 | 0.218527925 0.01960641 0.57152276
|
|---|
| 594 | 0.096504236 1.13103444 0.54989495
|
|---|
| 595 | })
|
|---|
| 596 | ]
|
|---|
| 597 | %
|
|---|
| 598 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 599 | cobalt: "STO-3G": [
|
|---|
| 600 | (type: [am = s]
|
|---|
| 601 | {exp coef:0} = {
|
|---|
| 602 | 1557.298704000 0.15432897
|
|---|
| 603 | 283.663902900 0.53532814
|
|---|
| 604 | 76.770522340 0.44463454
|
|---|
| 605 | })
|
|---|
| 606 | (type: [am = p am = s]
|
|---|
| 607 | {exp coef:1 coef:0} = {
|
|---|
| 608 | 121.834474100 -0.09996723 0.15591628
|
|---|
| 609 | 28.311711640 0.39951283 0.60768372
|
|---|
| 610 | 9.207847321 0.70011547 0.39195739
|
|---|
| 611 | })
|
|---|
| 612 | (type: [am = p am = s]
|
|---|
| 613 | {exp coef:1 coef:0} = {
|
|---|
| 614 | 9.480851678 -0.22776350 0.00495151
|
|---|
| 615 | 2.891961952 0.21754360 0.57776647
|
|---|
| 616 | 1.115808827 0.91667696 0.48464604
|
|---|
| 617 | })
|
|---|
| 618 | (type: [(am = d puream = 1)]
|
|---|
| 619 | {exp coef:0} = {
|
|---|
| 620 | 7.664527389 0.21976795
|
|---|
| 621 | 2.337925151 0.65554736
|
|---|
| 622 | 0.902044205 0.28657326
|
|---|
| 623 | })
|
|---|
| 624 | (type: [am = p am = s]
|
|---|
| 625 | {exp coef:1 coef:0} = {
|
|---|
| 626 | 0.592115681 -0.30884412 -0.12154686
|
|---|
| 627 | 0.218527925 0.01960641 0.57152276
|
|---|
| 628 | 0.096504236 1.13103444 0.54989495
|
|---|
| 629 | })
|
|---|
| 630 | ]
|
|---|
| 631 | %
|
|---|
| 632 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 633 | nickel: "STO-3G": [
|
|---|
| 634 | (type: [am = s]
|
|---|
| 635 | {exp coef:0} = {
|
|---|
| 636 | 1679.771028000 0.15432897
|
|---|
| 637 | 305.972389600 0.53532814
|
|---|
| 638 | 82.808069430 0.44463454
|
|---|
| 639 | })
|
|---|
| 640 | (type: [am = p am = s]
|
|---|
| 641 | {exp coef:1 coef:0} = {
|
|---|
| 642 | 132.858889900 -0.09996723 0.15591628
|
|---|
| 643 | 30.873548780 0.39951283 0.60768372
|
|---|
| 644 | 10.041036270 0.70011547 0.39195739
|
|---|
| 645 | })
|
|---|
| 646 | (type: [am = p am = s]
|
|---|
| 647 | {exp coef:1 coef:0} = {
|
|---|
| 648 | 10.330743350 -0.22776350 0.00495151
|
|---|
| 649 | 3.151206003 0.21754360 0.57776647
|
|---|
| 650 | 1.215833241 0.91667696 0.48464604
|
|---|
| 651 | })
|
|---|
| 652 | (type: [(am = d puream = 1)]
|
|---|
| 653 | {exp coef:0} = {
|
|---|
| 654 | 8.627722755 0.21976795
|
|---|
| 655 | 2.631730438 0.65554736
|
|---|
| 656 | 1.015403419 0.28657326
|
|---|
| 657 | })
|
|---|
| 658 | (type: [am = p am = s]
|
|---|
| 659 | {exp coef:1 coef:0} = {
|
|---|
| 660 | 0.630932838 -0.30884412 -0.12154686
|
|---|
| 661 | 0.232853898 0.01960641 0.57152276
|
|---|
| 662 | 0.102830736 1.13103444 0.54989495
|
|---|
| 663 | })
|
|---|
| 664 | ]
|
|---|
| 665 | %
|
|---|
| 666 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 667 | copper: "STO-3G": [
|
|---|
| 668 | (type: [am = s]
|
|---|
| 669 | {exp coef:0} = {
|
|---|
| 670 | 1801.806730000 0.15432897
|
|---|
| 671 | 328.201345000 0.53532814
|
|---|
| 672 | 88.824092280 0.44463454
|
|---|
| 673 | })
|
|---|
| 674 | (type: [am = p am = s]
|
|---|
| 675 | {exp coef:1 coef:0} = {
|
|---|
| 676 | 144.121218400 -0.09996723 0.15591628
|
|---|
| 677 | 33.490671730 0.39951283 0.60768372
|
|---|
| 678 | 10.892205880 0.70011547 0.39195739
|
|---|
| 679 | })
|
|---|
| 680 | (type: [am = p am = s]
|
|---|
| 681 | {exp coef:1 coef:0} = {
|
|---|
| 682 | 11.307754020 -0.22776350 0.00495151
|
|---|
| 683 | 3.449225397 0.21754360 0.57776647
|
|---|
| 684 | 1.330818388 0.91667696 0.48464604
|
|---|
| 685 | })
|
|---|
| 686 | (type: [(am = d puream = 1)]
|
|---|
| 687 | {exp coef:0} = {
|
|---|
| 688 | 9.647911930 0.21976795
|
|---|
| 689 | 2.942920654 0.65554736
|
|---|
| 690 | 1.135470278 0.28657326
|
|---|
| 691 | })
|
|---|
| 692 | (type: [am = p am = s]
|
|---|
| 693 | {exp coef:1 coef:0} = {
|
|---|
| 694 | 0.630932838 -0.30884412 -0.12154686
|
|---|
| 695 | 0.232853898 0.01960641 0.57152276
|
|---|
| 696 | 0.102830736 1.13103444 0.54989495
|
|---|
| 697 | })
|
|---|
| 698 | ]
|
|---|
| 699 | %
|
|---|
| 700 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 701 | zinc: "STO-3G": [
|
|---|
| 702 | (type: [am = s]
|
|---|
| 703 | {exp coef:0} = {
|
|---|
| 704 | 1929.432301000 0.15432897
|
|---|
| 705 | 351.448502100 0.53532814
|
|---|
| 706 | 95.115680210 0.44463454
|
|---|
| 707 | })
|
|---|
| 708 | (type: [am = p am = s]
|
|---|
| 709 | {exp coef:1 coef:0} = {
|
|---|
| 710 | 155.841675500 -0.09996723 0.15591628
|
|---|
| 711 | 36.214253910 0.39951283 0.60768372
|
|---|
| 712 | 11.777999340 0.70011547 0.39195739
|
|---|
| 713 | })
|
|---|
| 714 | (type: [am = p am = s]
|
|---|
| 715 | {exp coef:1 coef:0} = {
|
|---|
| 716 | 12.281527440 -0.22776350 0.00495151
|
|---|
| 717 | 3.746257327 0.21754360 0.57776647
|
|---|
| 718 | 1.445422541 0.91667696 0.48464604
|
|---|
| 719 | })
|
|---|
| 720 | (type: [(am = d puream = 1)]
|
|---|
| 721 | {exp coef:0} = {
|
|---|
| 722 | 10.947370770 0.21976795
|
|---|
| 723 | 3.339297018 0.65554736
|
|---|
| 724 | 1.288404602 0.28657326
|
|---|
| 725 | })
|
|---|
| 726 | (type: [am = p am = s]
|
|---|
| 727 | {exp coef:1 coef:0} = {
|
|---|
| 728 | 0.889713885 -0.30884412 -0.12154686
|
|---|
| 729 | 0.328360379 0.01960641 0.57152276
|
|---|
| 730 | 0.145007406 1.13103444 0.54989495
|
|---|
| 731 | })
|
|---|
| 732 | ]
|
|---|
| 733 | %
|
|---|
| 734 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 735 | gallium: "STO-3G": [
|
|---|
| 736 | (type: [am = s]
|
|---|
| 737 | {exp coef:0} = {
|
|---|
| 738 | 2061.424532000 0.15432897
|
|---|
| 739 | 375.491051700 0.53532814
|
|---|
| 740 | 101.622532400 0.44463454
|
|---|
| 741 | })
|
|---|
| 742 | (type: [am = p am = s]
|
|---|
| 743 | {exp coef:1 coef:0} = {
|
|---|
| 744 | 167.761868000 -0.09996723 0.15591628
|
|---|
| 745 | 38.984250280 0.39951283 0.60768372
|
|---|
| 746 | 12.678888130 0.70011547 0.39195739
|
|---|
| 747 | })
|
|---|
| 748 | (type: [am = p am = s]
|
|---|
| 749 | {exp coef:1 coef:0} = {
|
|---|
| 750 | 12.615055200 -0.22776350 0.00495151
|
|---|
| 751 | 3.847993927 0.21754360 0.57776647
|
|---|
| 752 | 1.484675684 0.91667696 0.48464604
|
|---|
| 753 | })
|
|---|
| 754 | (type: [(am = d puream = 1)]
|
|---|
| 755 | {exp coef:0} = {
|
|---|
| 756 | 12.615055200 0.21976795
|
|---|
| 757 | 3.847993927 0.65554736
|
|---|
| 758 | 1.484675684 0.28657326
|
|---|
| 759 | })
|
|---|
| 760 | (type: [am = p am = s]
|
|---|
| 761 | {exp coef:1 coef:0} = {
|
|---|
| 762 | 0.798524374 -0.30884412 -0.12154686
|
|---|
| 763 | 0.294705714 0.01960641 0.57152276
|
|---|
| 764 | 0.130145151 1.13103444 0.54989495
|
|---|
| 765 | })
|
|---|
| 766 | ]
|
|---|
| 767 | %
|
|---|
| 768 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 769 | germanium: "STO-3G": [
|
|---|
| 770 | (type: [am = s]
|
|---|
| 771 | {exp coef:0} = {
|
|---|
| 772 | 2196.384229000 0.15432897
|
|---|
| 773 | 400.074129200 0.53532814
|
|---|
| 774 | 108.275672600 0.44463454
|
|---|
| 775 | })
|
|---|
| 776 | (type: [am = p am = s]
|
|---|
| 777 | {exp coef:1 coef:0} = {
|
|---|
| 778 | 180.389038000 -0.09996723 0.15591628
|
|---|
| 779 | 41.918533040 0.39951283 0.60768372
|
|---|
| 780 | 13.633207950 0.70011547 0.39195739
|
|---|
| 781 | })
|
|---|
| 782 | (type: [am = p am = s]
|
|---|
| 783 | {exp coef:1 coef:0} = {
|
|---|
| 784 | 14.196656190 -0.22776350 0.00495151
|
|---|
| 785 | 4.330432640 0.21754360 0.57776647
|
|---|
| 786 | 1.670815538 0.91667696 0.48464604
|
|---|
| 787 | })
|
|---|
| 788 | (type: [(am = d puream = 1)]
|
|---|
| 789 | {exp coef:0} = {
|
|---|
| 790 | 14.196656190 0.21976795
|
|---|
| 791 | 4.330432640 0.65554736
|
|---|
| 792 | 1.670815538 0.28657326
|
|---|
| 793 | })
|
|---|
| 794 | (type: [am = p am = s]
|
|---|
| 795 | {exp coef:1 coef:0} = {
|
|---|
| 796 | 0.985832560 -0.30884412 -0.12154686
|
|---|
| 797 | 0.363834215 0.01960641 0.57152276
|
|---|
| 798 | 0.160673025 1.13103444 0.54989495
|
|---|
| 799 | })
|
|---|
| 800 | ]
|
|---|
| 801 | %
|
|---|
| 802 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 803 | arsenic: "STO-3G": [
|
|---|
| 804 | (type: [am = s]
|
|---|
| 805 | {exp coef:0} = {
|
|---|
| 806 | 2337.065673000 0.15432897
|
|---|
| 807 | 425.699429800 0.53532814
|
|---|
| 808 | 115.210879000 0.44463454
|
|---|
| 809 | })
|
|---|
| 810 | (type: [am = p am = s]
|
|---|
| 811 | {exp coef:1 coef:0} = {
|
|---|
| 812 | 193.197053500 -0.09996723 0.15591628
|
|---|
| 813 | 44.894840400 0.39951283 0.60768372
|
|---|
| 814 | 14.601195480 0.70011547 0.39195739
|
|---|
| 815 | })
|
|---|
| 816 | (type: [am = p am = s]
|
|---|
| 817 | {exp coef:1 coef:0} = {
|
|---|
| 818 | 15.871635840 -0.22776350 0.00495151
|
|---|
| 819 | 4.841354819 0.21754360 0.57776647
|
|---|
| 820 | 1.867945198 0.91667696 0.48464604
|
|---|
| 821 | })
|
|---|
| 822 | (type: [(am = d puream = 1)]
|
|---|
| 823 | {exp coef:0} = {
|
|---|
| 824 | 15.871635840 0.21976795
|
|---|
| 825 | 4.841354819 0.65554736
|
|---|
| 826 | 1.867945198 0.28657326
|
|---|
| 827 | })
|
|---|
| 828 | (type: [am = p am = s]
|
|---|
| 829 | {exp coef:1 coef:0} = {
|
|---|
| 830 | 1.107681464 -0.30884412 -0.12154686
|
|---|
| 831 | 0.408804124 0.01960641 0.57152276
|
|---|
| 832 | 0.180532211 1.13103444 0.54989495
|
|---|
| 833 | })
|
|---|
| 834 | ]
|
|---|
| 835 | %
|
|---|
| 836 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 837 | selenium: "STO-3G": [
|
|---|
| 838 | (type: [am = s]
|
|---|
| 839 | {exp coef:0} = {
|
|---|
| 840 | 2480.626814000 0.15432897
|
|---|
| 841 | 451.849270800 0.53532814
|
|---|
| 842 | 122.288046400 0.44463454
|
|---|
| 843 | })
|
|---|
| 844 | (type: [am = p am = s]
|
|---|
| 845 | {exp coef:1 coef:0} = {
|
|---|
| 846 | 206.157878000 -0.09996723 0.15591628
|
|---|
| 847 | 47.906657270 0.39951283 0.60768372
|
|---|
| 848 | 15.580731800 0.70011547 0.39195739
|
|---|
| 849 | })
|
|---|
| 850 | (type: [am = p am = s]
|
|---|
| 851 | {exp coef:1 coef:0} = {
|
|---|
| 852 | 17.639994140 -0.22776350 0.00495151
|
|---|
| 853 | 5.380760465 0.21754360 0.57776647
|
|---|
| 854 | 2.076064666 0.91667696 0.48464604
|
|---|
| 855 | })
|
|---|
| 856 | (type: [(am = d puream = 1)]
|
|---|
| 857 | {exp coef:0} = {
|
|---|
| 858 | 17.639994140 0.21976795
|
|---|
| 859 | 5.380760465 0.65554736
|
|---|
| 860 | 2.076064666 0.28657326
|
|---|
| 861 | })
|
|---|
| 862 | (type: [am = p am = s]
|
|---|
| 863 | {exp coef:1 coef:0} = {
|
|---|
| 864 | 1.214644297 -0.30884412 -0.12154686
|
|---|
| 865 | 0.448280136 0.01960641 0.57152276
|
|---|
| 866 | 0.197965235 1.13103444 0.54989495
|
|---|
| 867 | })
|
|---|
| 868 | ]
|
|---|
| 869 | %
|
|---|
| 870 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 871 | bromine: "STO-3G": [
|
|---|
| 872 | (type: [am = s]
|
|---|
| 873 | {exp coef:0} = {
|
|---|
| 874 | 2629.997471000 0.15432897
|
|---|
| 875 | 479.057322400 0.53532814
|
|---|
| 876 | 129.651607000 0.44463454
|
|---|
| 877 | })
|
|---|
| 878 | (type: [am = p am = s]
|
|---|
| 879 | {exp coef:1 coef:0} = {
|
|---|
| 880 | 219.835025500 -0.09996723 0.15591628
|
|---|
| 881 | 51.084932220 0.39951283 0.60768372
|
|---|
| 882 | 16.614405460 0.70011547 0.39195739
|
|---|
| 883 | })
|
|---|
| 884 | (type: [am = p am = s]
|
|---|
| 885 | {exp coef:1 coef:0} = {
|
|---|
| 886 | 19.501731090 -0.22776350 0.00495151
|
|---|
| 887 | 5.948649577 0.21754360 0.57776647
|
|---|
| 888 | 2.295173940 0.91667696 0.48464604
|
|---|
| 889 | })
|
|---|
| 890 | (type: [(am = d puream = 1)]
|
|---|
| 891 | {exp coef:0} = {
|
|---|
| 892 | 19.501731090 0.21976795
|
|---|
| 893 | 5.948649577 0.65554736
|
|---|
| 894 | 2.295173940 0.28657326
|
|---|
| 895 | })
|
|---|
| 896 | (type: [am = p am = s]
|
|---|
| 897 | {exp coef:1 coef:0} = {
|
|---|
| 898 | 1.396037488 -0.30884412 -0.12154686
|
|---|
| 899 | 0.515225632 0.01960641 0.57152276
|
|---|
| 900 | 0.227529071 1.13103444 0.54989495
|
|---|
| 901 | })
|
|---|
| 902 | ]
|
|---|
| 903 | %
|
|---|
| 904 | % BASIS SET: (12S,9P,3D) -> [4S,3P,1D]
|
|---|
| 905 | krypton: "STO-3G": [
|
|---|
| 906 | (type: [am = s]
|
|---|
| 907 | {exp coef:0} = {
|
|---|
| 908 | 2782.160055000 0.15432897
|
|---|
| 909 | 506.773927000 0.53532814
|
|---|
| 910 | 137.152801900 0.44463454
|
|---|
| 911 | })
|
|---|
| 912 | (type: [am = p am = s]
|
|---|
| 913 | {exp coef:1 coef:0} = {
|
|---|
| 914 | 233.951411800 -0.09996723 0.15591628
|
|---|
| 915 | 54.365276810 0.39951283 0.60768372
|
|---|
| 916 | 17.681275330 0.70011547 0.39195739
|
|---|
| 917 | })
|
|---|
| 918 | (type: [am = p am = s]
|
|---|
| 919 | {exp coef:1 coef:0} = {
|
|---|
| 920 | 21.456846710 -0.22776350 0.00495151
|
|---|
| 921 | 6.545022156 0.21754360 0.57776647
|
|---|
| 922 | 2.525273021 0.91667696 0.48464604
|
|---|
| 923 | })
|
|---|
| 924 | (type: [(am = d puream = 1)]
|
|---|
| 925 | {exp coef:0} = {
|
|---|
| 926 | 21.456846710 0.21976795
|
|---|
| 927 | 6.545022156 0.65554736
|
|---|
| 928 | 2.525273021 0.28657326
|
|---|
| 929 | })
|
|---|
| 930 | (type: [am = p am = s]
|
|---|
| 931 | {exp coef:1 coef:0} = {
|
|---|
| 932 | 1.590049336 -0.30884412 -0.12154686
|
|---|
| 933 | 0.586828205 0.01960641 0.57152276
|
|---|
| 934 | 0.259149523 1.13103444 0.54989495
|
|---|
| 935 | })
|
|---|
| 936 | ]
|
|---|
| 937 | )
|
|---|
