| 1 | %BASIS "6-31G*" 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| 13 | % Note: He and Ne are unpublished basis sets taken from the Gaussian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 References
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| 16 | %-------- ----------
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| 17 | %Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).
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| 18 | %Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J.
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| 19 | % DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982).
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| 20 | %K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
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| 21 | % 109, 1223 (1998)
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| 22 | %**
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| 23 | % Note: He and Ne are unpublished basis sets taken from Gaussian.
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| 24 | %
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| 25 | %
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| 26 | % BASIS SET: (4s) -> [2s]
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| 27 | hydrogen: "6-31G*": [
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| 28 | (type: [am = s]
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| 29 | {exp coef:0} = {
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| 30 | 18.731137000 0.03349460
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| 31 | 2.825393700 0.23472695
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| 32 | 0.640121700 0.81375733
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| 33 | })
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| 34 | (type: [am = s]
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| 35 | {exp coef:0} = {
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| 36 | 0.161277800 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: "6-31G*": [
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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: "6-31G*": [
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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: (1d)
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| 76 | (type: [am = d]
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| 77 | {exp coef:0} = {
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| 78 | 0.20000000 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: "6-31G*": [
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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: (1d)
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| 104 | (type: [am = d]
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| 105 | {exp coef:0} = {
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| 106 | 0.40000000 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: "6-31G*": [
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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: (1d)
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| 132 | (type: [am = d]
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| 133 | {exp coef:0} = {
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| 134 | 0.60000000 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: "6-31G*": [
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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 | (type: [am = d]
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| 160 | {exp coef:0} = {
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| 161 | 0.80000000 1.00000000
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| 162 | })
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| 163 | ]
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| 164 | %
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| 165 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 166 | nitrogen: "6-31G*": [
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| 167 | (type: [am = s]
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| 168 | {exp coef:0} = {
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| 169 | 4173.511000000 0.00183480
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| 170 | 627.457900000 0.01399500
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| 171 | 142.902100000 0.06858700
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| 172 | 40.234330000 0.23224100
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| 173 | 12.820210000 0.46907000
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| 174 | 4.390437000 0.36045500
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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 | 11.626358000 -0.11496100 0.06758000
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| 179 | 2.716280000 -0.16911800 0.32390700
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| 180 | 0.772218000 1.14585200 0.74089500
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| 181 | })
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| 182 | (type: [am = p am = s]
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| 183 | {exp coef:1 coef:0} = {
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| 184 | 0.212031300 1.00000000 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: (10s,4p) -> [3s,2p]
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| 194 | oxygen: "6-31G*": [
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| 195 | (type: [am = s]
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| 196 | {exp coef:0} = {
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| 197 | 5484.671700000 0.00183110
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| 198 | 825.234950000 0.01395010
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| 199 | 188.046960000 0.06844510
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| 200 | 52.964500000 0.23271430
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| 201 | 16.897570000 0.47019300
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| 202 | 5.799635300 0.35852090
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| 203 | })
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| 204 | (type: [am = p am = s]
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| 205 | {exp coef:1 coef:0} = {
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| 206 | 15.539616000 -0.11077750 0.07087430
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| 207 | 3.599933600 -0.14802630 0.33975280
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| 208 | 1.013761800 1.13076700 0.72715860
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| 209 | })
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| 210 | (type: [am = p am = s]
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| 211 | {exp coef:1 coef:0} = {
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| 212 | 0.270005800 1.00000000 1.00000000
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| 213 | })
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| 214 | (type: [am = d]
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| 215 | {exp coef:0} = {
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| 216 | 0.80000000 1.00000000
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| 217 | })
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| 218 | ]
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| 219 | %
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| 220 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 221 | fluorine: "6-31G*": [
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| 222 | (type: [am = s]
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| 223 | {exp coef:0} = {
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| 224 | 7001.713090000 0.00181962
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| 225 | 1051.366090000 0.01391608
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| 226 | 239.285690000 0.06840532
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| 227 | 67.397445300 0.23318576
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| 228 | 21.519957300 0.47126744
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| 229 | 7.403101300 0.35661855
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| 230 | })
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| 231 | (type: [am = p am = s]
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| 232 | {exp coef:1 coef:0} = {
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| 233 | 20.847952800 -0.10850698 0.07162872
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| 234 | 4.808308340 -0.14645166 0.34591210
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| 235 | 1.344069860 1.12868858 0.72246996
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| 236 | })
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| 237 | (type: [am = p am = s]
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| 238 | {exp coef:1 coef:0} = {
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| 239 | 0.358151393 1.00000000 1.00000000
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| 240 | })
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| 241 | (type: [am = d]
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| 242 | {exp coef:0} = {
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| 243 | 0.80000000 1.00000000
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| 244 | })
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| 245 | ]
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| 246 | %
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| 247 | % BASIS SET: (10s,4p) -> [3s,2p]
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| 248 | neon: "6-31G*": [
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| 249 | (type: [am = s]
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| 250 | {exp coef:0} = {
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| 251 | 8425.851530000 0.00188435
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| 252 | 1268.519400000 0.01433690
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| 253 | 289.621414000 0.07010962
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| 254 | 81.859004000 0.23737327
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| 255 | 26.251507900 0.47300713
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| 256 | 9.094720510 0.34840124
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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 | 26.532131000 -0.10711829 0.07190959
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| 261 | 6.101755010 -0.14616382 0.34951337
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| 262 | 1.696271530 1.12777350 0.71994051
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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 | 0.445818700 1.00000000 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 | 0.80000000 1.00000000
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| 272 | })
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| 273 | ]
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| 274 | %
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| 275 | % BASIS SET: (16s,10p) -> [4s,3p]
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| 276 | sodium: "6-31G*": [
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| 277 | (type: [am = s]
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| 278 | {exp coef:0} = {
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| 279 | 9993.200000000 0.00193770
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| 280 | 1499.890000000 0.01480700
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| 281 | 341.951000000 0.07270600
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| 282 | 94.679700000 0.25262900
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| 283 | 29.734500000 0.49324200
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| 284 | 10.006300000 0.31316900
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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 | 150.963000000 -0.00354210 0.00500170
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| 289 | 35.587800000 -0.04395900 0.03551100
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| 290 | 11.168300000 -0.10975210 0.14282500
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| 291 | 3.902010000 0.18739800 0.33862000
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| 292 | 1.381770000 0.64669900 0.45157900
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| 293 | 0.466382000 0.30605800 0.27327100
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| 294 | })
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| 295 | (type: [am = p am = s]
|
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| 296 | {exp coef:1 coef:0} = {
|
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| 297 | 0.497966000 -0.24850300 -0.02302300
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| 298 | 0.084353000 -0.13170400 0.95035900
|
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| 299 | 0.066635000 1.23352000 0.05985800
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|---|
| 300 | })
|
|---|
| 301 | (type: [am = p am = s]
|
|---|
| 302 | {exp coef:1 coef:0} = {
|
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| 303 | 0.025954400 1.00000000 1.00000000
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| 304 | })
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| 305 | % AUGMENTING FUNCTIONS: (1d)
|
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| 306 | (type: [am = d]
|
|---|
| 307 | {exp coef:0} = {
|
|---|
| 308 | 0.17500000 1.00000000
|
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| 309 | })
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| 310 | ]
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| 311 | %
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| 312 | % BASIS SET: (16s,10p) -> [4s,3p]
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| 313 | magnesium: "6-31G*": [
|
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| 314 | (type: [am = s]
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| 315 | {exp coef:0} = {
|
|---|
| 316 | 11722.800000000 0.00197780
|
|---|
| 317 | 1759.930000000 0.01511400
|
|---|
| 318 | 400.846000000 0.07391100
|
|---|
| 319 | 112.807000000 0.24919100
|
|---|
| 320 | 35.999700000 0.48792800
|
|---|
| 321 | 12.182800000 0.31966200
|
|---|
| 322 | })
|
|---|
| 323 | (type: [am = p am = s]
|
|---|
| 324 | {exp coef:1 coef:0} = {
|
|---|
| 325 | 189.180000000 -0.00323720 0.00492810
|
|---|
| 326 | 45.211900000 -0.04100800 0.03498900
|
|---|
| 327 | 14.356300000 -0.11260000 0.14072500
|
|---|
| 328 | 5.138860000 0.14863300 0.33364200
|
|---|
| 329 | 1.906520000 0.61649700 0.44494000
|
|---|
| 330 | 0.705887000 0.36482900 0.26925400
|
|---|
| 331 | })
|
|---|
| 332 | (type: [am = p am = s]
|
|---|
| 333 | {exp coef:1 coef:0} = {
|
|---|
| 334 | 0.929340000 -0.21229000 -0.02241900
|
|---|
| 335 | 0.269035000 -0.10798500 0.19227000
|
|---|
| 336 | 0.117379000 1.17584000 0.84618100
|
|---|
| 337 | })
|
|---|
| 338 | (type: [am = p am = s]
|
|---|
| 339 | {exp coef:1 coef:0} = {
|
|---|
| 340 | 0.042106100 1.00000000 1.00000000
|
|---|
| 341 | })
|
|---|
| 342 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 343 | (type: [am = d]
|
|---|
| 344 | {exp coef:0} = {
|
|---|
| 345 | 0.17500000 1.00000000
|
|---|
| 346 | })
|
|---|
| 347 | ]
|
|---|
| 348 | %
|
|---|
| 349 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 350 | aluminum: "6-31G*": [
|
|---|
| 351 | (type: [am = s]
|
|---|
| 352 | {exp coef:0} = {
|
|---|
| 353 | 13983.100000000 0.00194267
|
|---|
| 354 | 2098.750000000 0.01485990
|
|---|
| 355 | 477.705000000 0.07284940
|
|---|
| 356 | 134.360000000 0.24683000
|
|---|
| 357 | 42.870900000 0.48725800
|
|---|
| 358 | 14.518900000 0.32349600
|
|---|
| 359 | })
|
|---|
| 360 | (type: [am = p am = s]
|
|---|
| 361 | {exp coef:1 coef:0} = {
|
|---|
| 362 | 239.668000000 -0.00292619 0.00460285
|
|---|
| 363 | 57.441900000 -0.03740800 0.03319900
|
|---|
| 364 | 18.285900000 -0.11448700 0.13628200
|
|---|
| 365 | 6.599140000 0.11563500 0.33047600
|
|---|
| 366 | 2.490490000 0.61259500 0.44914600
|
|---|
| 367 | 0.944540000 0.39379900 0.26570400
|
|---|
| 368 | })
|
|---|
| 369 | (type: [am = p am = s]
|
|---|
| 370 | {exp coef:1 coef:0} = {
|
|---|
| 371 | 1.277900000 -0.22760600 -0.01751300
|
|---|
| 372 | 0.397590000 0.00144583 0.24453300
|
|---|
| 373 | 0.160095000 1.09279000 0.80493400
|
|---|
| 374 | })
|
|---|
| 375 | (type: [am = p am = s]
|
|---|
| 376 | {exp coef:1 coef:0} = {
|
|---|
| 377 | 0.055657700 1.00000000 1.00000000
|
|---|
| 378 | })
|
|---|
| 379 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 380 | (type: [am = d]
|
|---|
| 381 | {exp coef:0} = {
|
|---|
| 382 | 0.32500000 1.00000000
|
|---|
| 383 | })
|
|---|
| 384 | ]
|
|---|
| 385 | %
|
|---|
| 386 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 387 | silicon: "6-31G*": [
|
|---|
| 388 | (type: [am = s]
|
|---|
| 389 | {exp coef:0} = {
|
|---|
| 390 | 16115.900000000 0.00195948
|
|---|
| 391 | 2425.580000000 0.01492880
|
|---|
| 392 | 553.867000000 0.07284780
|
|---|
| 393 | 156.340000000 0.24613000
|
|---|
| 394 | 50.068300000 0.48591400
|
|---|
| 395 | 17.017800000 0.32500200
|
|---|
| 396 | })
|
|---|
| 397 | (type: [am = p am = s]
|
|---|
| 398 | {exp coef:1 coef:0} = {
|
|---|
| 399 | 292.718000000 -0.00278094 0.00443826
|
|---|
| 400 | 69.873100000 -0.03571460 0.03266790
|
|---|
| 401 | 22.336300000 -0.11498500 0.13472100
|
|---|
| 402 | 8.150390000 0.09356340 0.32867800
|
|---|
| 403 | 3.134580000 0.60301700 0.44964000
|
|---|
| 404 | 1.225430000 0.41895900 0.26137200
|
|---|
| 405 | })
|
|---|
| 406 | (type: [am = p am = s]
|
|---|
| 407 | {exp coef:1 coef:0} = {
|
|---|
| 408 | 1.727380000 -0.24463000 -0.01779510
|
|---|
| 409 | 0.572922000 0.00431572 0.25353900
|
|---|
| 410 | 0.222192000 1.09818000 0.80066900
|
|---|
| 411 | })
|
|---|
| 412 | (type: [am = p am = s]
|
|---|
| 413 | {exp coef:1 coef:0} = {
|
|---|
| 414 | 0.077836900 1.00000000 1.00000000
|
|---|
| 415 | })
|
|---|
| 416 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 417 | (type: [am = d]
|
|---|
| 418 | {exp coef:0} = {
|
|---|
| 419 | 0.45000000 1.00000000
|
|---|
| 420 | })
|
|---|
| 421 | ]
|
|---|
| 422 | %
|
|---|
| 423 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 424 | phosphorus: "6-31G*": [
|
|---|
| 425 | (type: [am = s]
|
|---|
| 426 | {exp coef:0} = {
|
|---|
| 427 | 19413.300000000 0.00185160
|
|---|
| 428 | 2909.420000000 0.01420620
|
|---|
| 429 | 661.364000000 0.06999950
|
|---|
| 430 | 185.759000000 0.24007900
|
|---|
| 431 | 59.194300000 0.48476200
|
|---|
| 432 | 20.031000000 0.33520000
|
|---|
| 433 | })
|
|---|
| 434 | (type: [am = p am = s]
|
|---|
| 435 | {exp coef:1 coef:0} = {
|
|---|
| 436 | 339.478000000 -0.00278217 0.00456462
|
|---|
| 437 | 81.010100000 -0.03604990 0.03369360
|
|---|
| 438 | 25.878000000 -0.11663100 0.13975500
|
|---|
| 439 | 9.452210000 0.09683280 0.33936200
|
|---|
| 440 | 3.665660000 0.61441800 0.45092100
|
|---|
| 441 | 1.467460000 0.40379800 0.23858600
|
|---|
| 442 | })
|
|---|
| 443 | (type: [am = p am = s]
|
|---|
| 444 | {exp coef:1 coef:0} = {
|
|---|
| 445 | 2.156230000 -0.25292300 -0.01776530
|
|---|
| 446 | 0.748997000 0.03285170 0.27405800
|
|---|
| 447 | 0.283145000 1.08125000 0.78542100
|
|---|
| 448 | })
|
|---|
| 449 | (type: [am = p am = s]
|
|---|
| 450 | {exp coef:1 coef:0} = {
|
|---|
| 451 | 0.099831700 1.00000000 1.00000000
|
|---|
| 452 | })
|
|---|
| 453 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 454 | (type: [am = d]
|
|---|
| 455 | {exp coef:0} = {
|
|---|
| 456 | 0.55000000 1.00000000
|
|---|
| 457 | })
|
|---|
| 458 | ]
|
|---|
| 459 | %
|
|---|
| 460 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 461 | sulfur: "6-31G*": [
|
|---|
| 462 | (type: [am = s]
|
|---|
| 463 | {exp coef:0} = {
|
|---|
| 464 | 21917.100000000 0.00186900
|
|---|
| 465 | 3301.490000000 0.01423000
|
|---|
| 466 | 754.146000000 0.06969600
|
|---|
| 467 | 212.711000000 0.23848700
|
|---|
| 468 | 67.989600000 0.48330700
|
|---|
| 469 | 23.051500000 0.33807400
|
|---|
| 470 | })
|
|---|
| 471 | (type: [am = p am = s]
|
|---|
| 472 | {exp coef:1 coef:0} = {
|
|---|
| 473 | 423.735000000 -0.00237670 0.00406100
|
|---|
| 474 | 100.710000000 -0.03169300 0.03068100
|
|---|
| 475 | 32.159900000 -0.11331700 0.13045200
|
|---|
| 476 | 11.807900000 0.05609000 0.32720500
|
|---|
| 477 | 4.631100000 0.59225500 0.45285100
|
|---|
| 478 | 1.870250000 0.45500600 0.25604200
|
|---|
| 479 | })
|
|---|
| 480 | (type: [am = p am = s]
|
|---|
| 481 | {exp coef:1 coef:0} = {
|
|---|
| 482 | 2.615840000 -0.25037400 -0.01451100
|
|---|
| 483 | 0.922167000 0.06695700 0.31026300
|
|---|
| 484 | 0.341287000 1.05451000 0.75448300
|
|---|
| 485 | })
|
|---|
| 486 | (type: [am = p am = s]
|
|---|
| 487 | {exp coef:1 coef:0} = {
|
|---|
| 488 | 0.117167000 1.00000000 1.00000000
|
|---|
| 489 | })
|
|---|
| 490 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 491 | (type: [am = d]
|
|---|
| 492 | {exp coef:0} = {
|
|---|
| 493 | 0.65000000 1.00000000
|
|---|
| 494 | })
|
|---|
| 495 | ]
|
|---|
| 496 | %
|
|---|
| 497 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 498 | chlorine: "6-31G*": [
|
|---|
| 499 | (type: [am = s]
|
|---|
| 500 | {exp coef:0} = {
|
|---|
| 501 | 25180.100000000 0.00183300
|
|---|
| 502 | 3780.350000000 0.01403400
|
|---|
| 503 | 860.474000000 0.06909700
|
|---|
| 504 | 242.145000000 0.23745200
|
|---|
| 505 | 77.334900000 0.48303400
|
|---|
| 506 | 26.247000000 0.33985600
|
|---|
| 507 | })
|
|---|
| 508 | (type: [am = p am = s]
|
|---|
| 509 | {exp coef:1 coef:0} = {
|
|---|
| 510 | 491.765000000 -0.00229740 0.00398940
|
|---|
| 511 | 116.984000000 -0.03071400 0.03031800
|
|---|
| 512 | 37.415300000 -0.11252800 0.12988000
|
|---|
| 513 | 13.783400000 0.04501600 0.32795100
|
|---|
| 514 | 5.452150000 0.58935300 0.45352700
|
|---|
| 515 | 2.225880000 0.46520600 0.25215400
|
|---|
| 516 | })
|
|---|
| 517 | (type: [am = p am = s]
|
|---|
| 518 | {exp coef:1 coef:0} = {
|
|---|
| 519 | 3.186490000 -0.25183000 -0.01429900
|
|---|
| 520 | 1.144270000 0.06158900 0.32357200
|
|---|
| 521 | 0.420377000 1.06018000 0.74350700
|
|---|
| 522 | })
|
|---|
| 523 | (type: [am = p am = s]
|
|---|
| 524 | {exp coef:1 coef:0} = {
|
|---|
| 525 | 0.142657000 1.00000000 1.00000000
|
|---|
| 526 | })
|
|---|
| 527 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 528 | (type: [am = d]
|
|---|
| 529 | {exp coef:0} = {
|
|---|
| 530 | 0.75000000 1.00000000
|
|---|
| 531 | })
|
|---|
| 532 | ]
|
|---|
| 533 | %
|
|---|
| 534 | % BASIS SET: (16s,10p) -> [4s,3p]
|
|---|
| 535 | argon: "6-31G*": [
|
|---|
| 536 | (type: [am = s]
|
|---|
| 537 | {exp coef:0} = {
|
|---|
| 538 | 28348.300000000 0.00182526
|
|---|
| 539 | 4257.620000000 0.01396860
|
|---|
| 540 | 969.857000000 0.06870730
|
|---|
| 541 | 273.263000000 0.23620400
|
|---|
| 542 | 87.369500000 0.48221400
|
|---|
| 543 | 29.686700000 0.34204300
|
|---|
| 544 | })
|
|---|
| 545 | (type: [am = p am = s]
|
|---|
| 546 | {exp coef:1 coef:0} = {
|
|---|
| 547 | 575.891000000 -0.00215972 0.00380665
|
|---|
| 548 | 136.816000000 -0.02907750 0.02923050
|
|---|
| 549 | 43.809800000 -0.11082700 0.12646700
|
|---|
| 550 | 16.209400000 0.02769990 0.32351000
|
|---|
| 551 | 6.460840000 0.57761300 0.45489600
|
|---|
| 552 | 2.651140000 0.48868800 0.25663000
|
|---|
| 553 | })
|
|---|
| 554 | (type: [am = p am = s]
|
|---|
| 555 | {exp coef:1 coef:0} = {
|
|---|
| 556 | 3.860280000 -0.25559200 -0.01591970
|
|---|
| 557 | 1.413730000 0.03780660 0.32464600
|
|---|
| 558 | 0.516646000 1.08056000 0.74399000
|
|---|
| 559 | })
|
|---|
| 560 | (type: [am = p am = s]
|
|---|
| 561 | {exp coef:1 coef:0} = {
|
|---|
| 562 | 0.173888000 1.00000000 1.00000000
|
|---|
| 563 | })
|
|---|
| 564 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 565 | (type: [am = d]
|
|---|
| 566 | {exp coef:0} = {
|
|---|
| 567 | 0.85000000 1.00000000
|
|---|
| 568 | })
|
|---|
| 569 | ]
|
|---|
| 570 | %
|
|---|
| 571 | % BASIS SET: (22s,16p) -> [5s,4p]
|
|---|
| 572 | potassium: "6-31G*": [
|
|---|
| 573 | (type: [am = s]
|
|---|
| 574 | {exp coef:0} = {
|
|---|
| 575 | 31594.420000000 0.00182801
|
|---|
| 576 | 4744.330000000 0.01399403
|
|---|
| 577 | 1080.419000000 0.06887129
|
|---|
| 578 | 304.233800000 0.23697600
|
|---|
| 579 | 97.245860000 0.48290400
|
|---|
| 580 | 33.024950000 0.34047950
|
|---|
| 581 | })
|
|---|
| 582 | (type: [am = p am = s]
|
|---|
| 583 | {exp coef:1 coef:0} = {
|
|---|
| 584 | 622.762500000 -0.00250298 0.00409464
|
|---|
| 585 | 147.883900000 -0.03315550 0.03145199
|
|---|
| 586 | 47.327350000 -0.12263870 0.13515580
|
|---|
| 587 | 17.514950000 0.05353643 0.33905000
|
|---|
| 588 | 6.922722000 0.61938600 0.46294550
|
|---|
| 589 | 2.768277000 0.43458780 0.22426380
|
|---|
| 590 | })
|
|---|
| 591 | (type: [am = p am = s]
|
|---|
| 592 | {exp coef:1 coef:0} = {
|
|---|
| 593 | 11.848020000 0.01277689 -0.01221377
|
|---|
| 594 | 4.079211000 0.20987670 -0.00690054
|
|---|
| 595 | 1.763481000 -0.00309527 0.20074660
|
|---|
| 596 | 0.788927000 -0.55938840 0.42813320
|
|---|
| 597 | 0.350387000 -0.51347600 0.39701560
|
|---|
| 598 | 0.146344000 -0.06598035 0.11047180
|
|---|
| 599 | })
|
|---|
| 600 | (type: [am = p am = s]
|
|---|
| 601 | {exp coef:1 coef:0} = {
|
|---|
| 602 | 0.716801000 -0.05237772 0.03164300
|
|---|
| 603 | 0.233741000 -0.27985030 -0.04046160
|
|---|
| 604 | 0.038675000 1.14154700 1.01202900
|
|---|
| 605 | })
|
|---|
| 606 | (type: [am = p am = s]
|
|---|
| 607 | {exp coef:1 coef:0} = {
|
|---|
| 608 | 0.016521000 1.00000000 1.00000000
|
|---|
| 609 | })
|
|---|
| 610 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 611 | (type: [am = d]
|
|---|
| 612 | {exp coef:0} = {
|
|---|
| 613 | 0.20000000 1.00000000
|
|---|
| 614 | })
|
|---|
| 615 | ]
|
|---|
| 616 | %
|
|---|
| 617 | % BASIS SET: (22s,16p) -> [5s,4p]
|
|---|
| 618 | calcium: "6-31G*": [
|
|---|
| 619 | (type: [am = s]
|
|---|
| 620 | {exp coef:0} = {
|
|---|
| 621 | 35264.860000000 0.00181350
|
|---|
| 622 | 5295.503000000 0.01388493
|
|---|
| 623 | 1206.020000000 0.06836162
|
|---|
| 624 | 339.683900000 0.23561880
|
|---|
| 625 | 108.626400000 0.48206390
|
|---|
| 626 | 36.921030000 0.34298190
|
|---|
| 627 | })
|
|---|
| 628 | (type: [am = p am = s]
|
|---|
| 629 | {exp coef:1 coef:0} = {
|
|---|
| 630 | 706.309600000 0.00244823 0.00402037
|
|---|
| 631 | 167.818700000 0.03241504 0.03100601
|
|---|
| 632 | 53.825580000 0.12262190 0.13372790
|
|---|
| 633 | 20.016380000 -0.04316965 0.33679830
|
|---|
| 634 | 7.970279000 -0.61269950 0.46312810
|
|---|
| 635 | 3.212059000 -0.44875400 0.22575320
|
|---|
| 636 | })
|
|---|
| 637 | (type: [am = p am = s]
|
|---|
| 638 | {exp coef:1 coef:0} = {
|
|---|
| 639 | 14.195180000 0.01084500 -0.01289621
|
|---|
| 640 | 4.880828000 0.20883330 -0.01025198
|
|---|
| 641 | 2.160390000 0.03150338 0.19597810
|
|---|
| 642 | 0.987899000 -0.55265180 0.43579330
|
|---|
| 643 | 0.449517000 -0.54379970 0.39964520
|
|---|
| 644 | 0.187387000 -0.06669342 0.09713636
|
|---|
| 645 | })
|
|---|
| 646 | (type: [am = p am = s]
|
|---|
| 647 | {exp coef:1 coef:0} = {
|
|---|
| 648 | 1.032271000 -0.04439720 -0.42986210
|
|---|
| 649 | 0.381171000 -0.32845630 0.00693583
|
|---|
| 650 | 0.065131000 1.16301000 0.97059330
|
|---|
| 651 | })
|
|---|
| 652 | (type: [am = p am = s]
|
|---|
| 653 | {exp coef:1 coef:0} = {
|
|---|
| 654 | 0.026010000 1.00000000 1.00000000
|
|---|
| 655 | })
|
|---|
| 656 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 657 | (type: [am = d]
|
|---|
| 658 | {exp coef:0} = {
|
|---|
| 659 | 0.20000000 1.00000000
|
|---|
| 660 | })
|
|---|
| 661 | ]
|
|---|
| 662 | %
|
|---|
| 663 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 664 | scandium: "6-31G*": [
|
|---|
| 665 | (type: [am = s]
|
|---|
| 666 | {exp coef:0} = {
|
|---|
| 667 | 39088.980000000 0.00180326
|
|---|
| 668 | 5869.792000000 0.01380769
|
|---|
| 669 | 1336.910000000 0.06800396
|
|---|
| 670 | 376.603100000 0.23470990
|
|---|
| 671 | 120.467900000 0.48156900
|
|---|
| 672 | 40.980320000 0.34456520
|
|---|
| 673 | })
|
|---|
| 674 | (type: [am = p am = s]
|
|---|
| 675 | {exp coef:1 coef:0} = {
|
|---|
| 676 | 786.285200000 0.00245186 0.00403953
|
|---|
| 677 | 186.887000000 0.03259579 0.03122570
|
|---|
| 678 | 60.009350000 0.12382420 0.13498330
|
|---|
| 679 | 22.258830000 -0.04359890 0.34247930
|
|---|
| 680 | 8.885149000 -0.61771810 0.46231130
|
|---|
| 681 | 3.609211000 -0.44328230 0.21775240
|
|---|
| 682 | })
|
|---|
| 683 | (type: [am = p am = s]
|
|---|
| 684 | {exp coef:1 coef:0} = {
|
|---|
| 685 | 29.843550000 -0.00258630 -0.00609665
|
|---|
| 686 | 9.542383000 0.07188424 -0.02628884
|
|---|
| 687 | 4.056790000 0.25032600 0.05091001
|
|---|
| 688 | 1.704703000 -0.29910030 0.37980970
|
|---|
| 689 | 0.706234000 -0.74468180 0.51708830
|
|---|
| 690 | 0.279536000 -0.17997760 0.18297720
|
|---|
| 691 | })
|
|---|
| 692 | (type: [am = p am = s]
|
|---|
| 693 | {exp coef:1 coef:0} = {
|
|---|
| 694 | 1.065609000 0.06482978 -0.29384400
|
|---|
| 695 | 0.425933000 0.32537560 0.09235323
|
|---|
| 696 | 0.076320000 -1.17080600 0.98479300
|
|---|
| 697 | })
|
|---|
| 698 | (type: [am = p am = s]
|
|---|
| 699 | {exp coef:1 coef:0} = {
|
|---|
| 700 | 0.029594000 1.00000000 1.00000000
|
|---|
| 701 | })
|
|---|
| 702 | (type: [am = d]
|
|---|
| 703 | {exp coef:0} = {
|
|---|
| 704 | 11.147010000 0.08747672
|
|---|
| 705 | 2.821043000 0.37956350
|
|---|
| 706 | 0.819620000 0.71803930
|
|---|
| 707 | })
|
|---|
| 708 | (type: [am = d]
|
|---|
| 709 | {exp coef:0} = {
|
|---|
| 710 | 0.221468000 1.00000000
|
|---|
| 711 | })
|
|---|
| 712 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 713 | (type: [(am = f puream = 1)]
|
|---|
| 714 | {exp coef:0} = {
|
|---|
| 715 | 0.80000000 1.00000000
|
|---|
| 716 | })
|
|---|
| 717 | ]
|
|---|
| 718 | %
|
|---|
| 719 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 720 | titanium: "6-31G*": [
|
|---|
| 721 | (type: [am = s]
|
|---|
| 722 | {exp coef:0} = {
|
|---|
| 723 | 43152.950000000 0.00179187
|
|---|
| 724 | 6479.571000000 0.01372392
|
|---|
| 725 | 1475.675000000 0.06762830
|
|---|
| 726 | 415.699100000 0.23376420
|
|---|
| 727 | 133.000600000 0.48106960
|
|---|
| 728 | 45.272220000 0.34622800
|
|---|
| 729 | })
|
|---|
| 730 | (type: [am = p am = s]
|
|---|
| 731 | {exp coef:1 coef:0} = {
|
|---|
| 732 | 874.682600000 0.00243101 0.00401768
|
|---|
| 733 | 207.978500000 0.03233027 0.03113966
|
|---|
| 734 | 66.879180000 0.12425200 0.13490770
|
|---|
| 735 | 24.873470000 -0.03903905 0.34316720
|
|---|
| 736 | 9.968441000 -0.61717890 0.46257600
|
|---|
| 737 | 4.063826000 -0.44730970 0.21546030
|
|---|
| 738 | })
|
|---|
| 739 | (type: [am = p am = s]
|
|---|
| 740 | {exp coef:1 coef:0} = {
|
|---|
| 741 | 33.643630000 -0.00294036 -0.00631162
|
|---|
| 742 | 10.875650000 0.07163103 -0.02697638
|
|---|
| 743 | 4.628225000 0.25289150 0.05316847
|
|---|
| 744 | 1.950126000 -0.29664010 0.38455490
|
|---|
| 745 | 0.809452000 -0.74322150 0.51276620
|
|---|
| 746 | 0.320474000 -0.18535200 0.18111350
|
|---|
| 747 | })
|
|---|
| 748 | (type: [am = p am = s]
|
|---|
| 749 | {exp coef:1 coef:0} = {
|
|---|
| 750 | 1.224148000 0.06351465 -0.21120700
|
|---|
| 751 | 0.484263000 0.31514040 0.07771998
|
|---|
| 752 | 0.084096000 -1.16259500 0.98982140
|
|---|
| 753 | })
|
|---|
| 754 | (type: [am = p am = s]
|
|---|
| 755 | {exp coef:1 coef:0} = {
|
|---|
| 756 | 0.032036000 1.00000000 1.00000000
|
|---|
| 757 | })
|
|---|
| 758 | (type: [am = d]
|
|---|
| 759 | {exp coef:0} = {
|
|---|
| 760 | 13.690850000 0.08589418
|
|---|
| 761 | 3.513154000 0.37846710
|
|---|
| 762 | 1.040434000 0.71612390
|
|---|
| 763 | })
|
|---|
| 764 | (type: [am = d]
|
|---|
| 765 | {exp coef:0} = {
|
|---|
| 766 | 0.286962000 1.00000000
|
|---|
| 767 | })
|
|---|
| 768 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 769 | (type: [(am = f puream = 1)]
|
|---|
| 770 | {exp coef:0} = {
|
|---|
| 771 | 0.80000000 1.00000000
|
|---|
| 772 | })
|
|---|
| 773 | ]
|
|---|
| 774 | %
|
|---|
| 775 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 776 | vanadium: "6-31G*": [
|
|---|
| 777 | (type: [am = s]
|
|---|
| 778 | {exp coef:0} = {
|
|---|
| 779 | 47354.330000000 0.00178451
|
|---|
| 780 | 7110.787000000 0.01366754
|
|---|
| 781 | 1619.591000000 0.06736122
|
|---|
| 782 | 456.337900000 0.23305520
|
|---|
| 783 | 146.060600000 0.48063160
|
|---|
| 784 | 49.757910000 0.34748020
|
|---|
| 785 | })
|
|---|
| 786 | (type: [am = p am = s]
|
|---|
| 787 | {exp coef:1 coef:0} = {
|
|---|
| 788 | 968.148400000 0.00241060 0.00399500
|
|---|
| 789 | 230.282100000 0.03207243 0.03104061
|
|---|
| 790 | 74.145910000 0.12459420 0.13477470
|
|---|
| 791 | 27.641070000 -0.03482177 0.34372790
|
|---|
| 792 | 11.114750000 -0.61673740 0.46287590
|
|---|
| 793 | 4.543113000 -0.45098440 0.21355470
|
|---|
| 794 | })
|
|---|
| 795 | (type: [am = p am = s]
|
|---|
| 796 | {exp coef:1 coef:0} = {
|
|---|
| 797 | 37.640500000 -0.00323320 -0.00649406
|
|---|
| 798 | 12.282380000 0.07130744 -0.02753453
|
|---|
| 799 | 5.233366000 0.25438200 0.05516284
|
|---|
| 800 | 2.208950000 -0.29338870 0.38796720
|
|---|
| 801 | 0.917880000 -0.74156950 0.50902580
|
|---|
| 802 | 0.363412000 -0.19094100 0.18038400
|
|---|
| 803 | })
|
|---|
| 804 | (type: [am = p am = s]
|
|---|
| 805 | {exp coef:1 coef:0} = {
|
|---|
| 806 | 1.392781000 0.06139703 -0.18912650
|
|---|
| 807 | 0.543913000 0.30611300 0.08005453
|
|---|
| 808 | 0.091476000 -1.15489000 0.98773990
|
|---|
| 809 | })
|
|---|
| 810 | (type: [am = p am = s]
|
|---|
| 811 | {exp coef:1 coef:0} = {
|
|---|
| 812 | 0.034312000 1.00000000 1.00000000
|
|---|
| 813 | })
|
|---|
| 814 | (type: [am = d]
|
|---|
| 815 | {exp coef:0} = {
|
|---|
| 816 | 16.050250000 0.08599899
|
|---|
| 817 | 4.160063000 0.38029960
|
|---|
| 818 | 1.243265000 0.71276590
|
|---|
| 819 | })
|
|---|
| 820 | (type: [am = d]
|
|---|
| 821 | {exp coef:0} = {
|
|---|
| 822 | 0.344277000 1.00000000
|
|---|
| 823 | })
|
|---|
| 824 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 825 | (type: [(am = f puream = 1)]
|
|---|
| 826 | {exp coef:0} = {
|
|---|
| 827 | 0.80000000 1.00000000
|
|---|
| 828 | })
|
|---|
| 829 | ]
|
|---|
| 830 | %
|
|---|
| 831 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 832 | chromium: "6-31G*": [
|
|---|
| 833 | (type: [am = s]
|
|---|
| 834 | {exp coef:0} = {
|
|---|
| 835 | 51789.810000000 0.00177618
|
|---|
| 836 | 7776.849000000 0.01360476
|
|---|
| 837 | 1771.385000000 0.06706925
|
|---|
| 838 | 499.158800000 0.23231040
|
|---|
| 839 | 159.798200000 0.48024100
|
|---|
| 840 | 54.470210000 0.34876530
|
|---|
| 841 | })
|
|---|
| 842 | (type: [am = p am = s]
|
|---|
| 843 | {exp coef:1 coef:0} = {
|
|---|
| 844 | 1064.328000000 0.00239967 0.00398700
|
|---|
| 845 | 253.213800000 0.03194886 0.03104662
|
|---|
| 846 | 81.609240000 0.12508680 0.13505180
|
|---|
| 847 | 30.481930000 -0.03221866 0.34488650
|
|---|
| 848 | 12.294390000 -0.61722840 0.46285710
|
|---|
| 849 | 5.037722000 -0.45259360 0.21104260
|
|---|
| 850 | })
|
|---|
| 851 | (type: [am = p am = s]
|
|---|
| 852 | {exp coef:1 coef:0} = {
|
|---|
| 853 | 41.562910000 -0.00345422 -0.00672250
|
|---|
| 854 | 13.676270000 0.07218428 -0.02806471
|
|---|
| 855 | 5.844390000 0.25448200 0.05820028
|
|---|
| 856 | 2.471609000 -0.29345340 0.39169880
|
|---|
| 857 | 1.028308000 -0.73854550 0.50478230
|
|---|
| 858 | 0.407250000 -0.19471570 0.17902900
|
|---|
| 859 | })
|
|---|
| 860 | (type: [am = p am = s]
|
|---|
| 861 | {exp coef:1 coef:0} = {
|
|---|
| 862 | 1.571464000 0.05892219 -0.19301000
|
|---|
| 863 | 0.605580000 0.29760550 0.09605620
|
|---|
| 864 | 0.098561000 -1.14750600 0.98176090
|
|---|
| 865 | })
|
|---|
| 866 | (type: [am = p am = s]
|
|---|
| 867 | {exp coef:1 coef:0} = {
|
|---|
| 868 | 0.036459000 1.00000000 1.00000000
|
|---|
| 869 | })
|
|---|
| 870 | (type: [am = d]
|
|---|
| 871 | {exp coef:0} = {
|
|---|
| 872 | 18.419300000 0.08650816
|
|---|
| 873 | 4.812661000 0.38266990
|
|---|
| 874 | 1.446447000 0.70937720
|
|---|
| 875 | })
|
|---|
| 876 | (type: [am = d]
|
|---|
| 877 | {exp coef:0} = {
|
|---|
| 878 | 0.400413000 1.00000000
|
|---|
| 879 | })
|
|---|
| 880 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 881 | (type: [(am = f puream = 1)]
|
|---|
| 882 | {exp coef:0} = {
|
|---|
| 883 | 0.80000000 1.00000000
|
|---|
| 884 | })
|
|---|
| 885 | ]
|
|---|
| 886 | %
|
|---|
| 887 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 888 | manganese: "6-31G*": [
|
|---|
| 889 | (type: [am = s]
|
|---|
| 890 | {exp coef:0} = {
|
|---|
| 891 | 56347.140000000 0.00177158
|
|---|
| 892 | 8460.943000000 0.01357081
|
|---|
| 893 | 1927.325000000 0.06690605
|
|---|
| 894 | 543.234300000 0.23185410
|
|---|
| 895 | 173.990500000 0.47990460
|
|---|
| 896 | 59.360050000 0.34957370
|
|---|
| 897 | })
|
|---|
| 898 | (type: [am = p am = s]
|
|---|
| 899 | {exp coef:1 coef:0} = {
|
|---|
| 900 | 1165.412000000 0.00238875 0.00397732
|
|---|
| 901 | 277.327600000 0.03181708 0.03103112
|
|---|
| 902 | 89.472780000 0.12546700 0.13518940
|
|---|
| 903 | 33.482560000 -0.02955431 0.34573870
|
|---|
| 904 | 13.540370000 -0.61751600 0.46292050
|
|---|
| 905 | 5.557972000 -0.45444580 0.20905920
|
|---|
| 906 | })
|
|---|
| 907 | (type: [am = p am = s]
|
|---|
| 908 | {exp coef:1 coef:0} = {
|
|---|
| 909 | 45.835320000 -0.00366586 -0.00688758
|
|---|
| 910 | 15.187770000 0.07231971 -0.02846816
|
|---|
| 911 | 6.500710000 0.25444860 0.06031832
|
|---|
| 912 | 2.751583000 -0.29103800 0.39389610
|
|---|
| 913 | 1.145404000 -0.73598600 0.50137690
|
|---|
| 914 | 0.453687000 -0.19976170 0.17922640
|
|---|
| 915 | })
|
|---|
| 916 | (type: [am = p am = s]
|
|---|
| 917 | {exp coef:1 coef:0} = {
|
|---|
| 918 | 1.757999000 0.05628572 -0.50350240
|
|---|
| 919 | 0.667022000 0.28974910 0.23450110
|
|---|
| 920 | 0.105129000 -1.14065300 0.91412570
|
|---|
| 921 | })
|
|---|
| 922 | (type: [am = p am = s]
|
|---|
| 923 | {exp coef:1 coef:0} = {
|
|---|
| 924 | 0.038418000 1.00000000 1.00000000
|
|---|
| 925 | })
|
|---|
| 926 | (type: [am = d]
|
|---|
| 927 | {exp coef:0} = {
|
|---|
| 928 | 20.943550000 0.08672702
|
|---|
| 929 | 5.510486000 0.38418830
|
|---|
| 930 | 1.665038000 0.70690710
|
|---|
| 931 | })
|
|---|
| 932 | (type: [am = d]
|
|---|
| 933 | {exp coef:0} = {
|
|---|
| 934 | 0.461733000 1.00000000
|
|---|
| 935 | })
|
|---|
| 936 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 937 | (type: [(am = f puream = 1)]
|
|---|
| 938 | {exp coef:0} = {
|
|---|
| 939 | 0.80000000 1.00000000
|
|---|
| 940 | })
|
|---|
| 941 | ]
|
|---|
| 942 | %
|
|---|
| 943 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 944 | iron: "6-31G*": [
|
|---|
| 945 | (type: [am = s]
|
|---|
| 946 | {exp coef:0} = {
|
|---|
| 947 | 61132.620000000 0.00176611
|
|---|
| 948 | 9179.342000000 0.01353038
|
|---|
| 949 | 2090.857000000 0.06673128
|
|---|
| 950 | 589.247900000 0.23148230
|
|---|
| 951 | 188.754300000 0.47970580
|
|---|
| 952 | 64.446290000 0.35019760
|
|---|
| 953 | })
|
|---|
| 954 | (type: [am = p am = s]
|
|---|
| 955 | {exp coef:1 coef:0} = {
|
|---|
| 956 | 1259.980000000 0.00243801 0.00402802
|
|---|
| 957 | 299.876100000 0.03224048 0.03144647
|
|---|
| 958 | 96.849170000 0.12657240 0.13683170
|
|---|
| 959 | 36.310200000 -0.03139902 0.34872360
|
|---|
| 960 | 14.729960000 -0.62075930 0.46179310
|
|---|
| 961 | 6.066075000 -0.45029140 0.20430580
|
|---|
| 962 | })
|
|---|
| 963 | (type: [am = p am = s]
|
|---|
| 964 | {exp coef:1 coef:0} = {
|
|---|
| 965 | 50.434850000 -0.00387326 -0.00701713
|
|---|
| 966 | 16.839290000 0.07196598 -0.02877660
|
|---|
| 967 | 7.192086000 0.25565910 0.06181383
|
|---|
| 968 | 3.053420000 -0.28828370 0.39549460
|
|---|
| 969 | 1.273643000 -0.73428220 0.49890590
|
|---|
| 970 | 0.504091000 -0.20493530 0.17912510
|
|---|
| 971 | })
|
|---|
| 972 | (type: [am = p am = s]
|
|---|
| 973 | {exp coef:1 coef:0} = {
|
|---|
| 974 | 1.950316000 0.05694869 -0.45937960
|
|---|
| 975 | 0.736721000 0.28829150 0.28521390
|
|---|
| 976 | 0.114177000 -1.13815900 0.90764850
|
|---|
| 977 | })
|
|---|
| 978 | (type: [am = p am = s]
|
|---|
| 979 | {exp coef:1 coef:0} = {
|
|---|
| 980 | 0.041148000 1.00000000 1.00000000
|
|---|
| 981 | })
|
|---|
| 982 | (type: [am = d]
|
|---|
| 983 | {exp coef:0} = {
|
|---|
| 984 | 23.149940000 0.08876935
|
|---|
| 985 | 6.122368000 0.38963190
|
|---|
| 986 | 1.846601000 0.70148160
|
|---|
| 987 | })
|
|---|
| 988 | (type: [am = d]
|
|---|
| 989 | {exp coef:0} = {
|
|---|
| 990 | 0.504361000 1.00000000
|
|---|
| 991 | })
|
|---|
| 992 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 993 | (type: [(am = f puream = 1)]
|
|---|
| 994 | {exp coef:0} = {
|
|---|
| 995 | 0.80000000 1.00000000
|
|---|
| 996 | })
|
|---|
| 997 | ]
|
|---|
| 998 | %
|
|---|
| 999 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 1000 | cobalt: "6-31G*": [
|
|---|
| 1001 | (type: [am = s]
|
|---|
| 1002 | {exp coef:0} = {
|
|---|
| 1003 | 66148.990000000 0.00175979
|
|---|
| 1004 | 9933.077000000 0.01348162
|
|---|
| 1005 | 2262.816000000 0.06649342
|
|---|
| 1006 | 637.915400000 0.23079390
|
|---|
| 1007 | 204.412200000 0.47929190
|
|---|
| 1008 | 69.825380000 0.35140970
|
|---|
| 1009 | })
|
|---|
| 1010 | (type: [am = p am = s]
|
|---|
| 1011 | {exp coef:1 coef:0} = {
|
|---|
| 1012 | 1378.841000000 0.00237628 0.00397149
|
|---|
| 1013 | 328.269400000 0.03167450 0.03108174
|
|---|
| 1014 | 106.094600000 0.12628880 0.13574390
|
|---|
| 1015 | 39.832750000 -0.02584552 0.34768270
|
|---|
| 1016 | 16.186220000 -0.61834910 0.46263400
|
|---|
| 1017 | 6.667788000 -0.45670080 0.20516320
|
|---|
| 1018 | })
|
|---|
| 1019 | (type: [am = p am = s]
|
|---|
| 1020 | {exp coef:1 coef:0} = {
|
|---|
| 1021 | 54.523550000 -0.00399300 -0.00729077
|
|---|
| 1022 | 18.297830000 0.07409663 -0.02926027
|
|---|
| 1023 | 7.867348000 0.25420000 0.06564150
|
|---|
| 1024 | 3.340534000 -0.29216570 0.40006520
|
|---|
| 1025 | 1.393756000 -0.73187030 0.49502360
|
|---|
| 1026 | 0.551326000 -0.20407840 0.17582400
|
|---|
| 1027 | })
|
|---|
| 1028 | (type: [am = p am = s]
|
|---|
| 1029 | {exp coef:1 coef:0} = {
|
|---|
| 1030 | 2.151947000 0.05379843 -0.21654960
|
|---|
| 1031 | 0.811063000 0.27599710 0.12404880
|
|---|
| 1032 | 0.121017000 -1.12969200 0.97240640
|
|---|
| 1033 | })
|
|---|
| 1034 | (type: [am = p am = s]
|
|---|
| 1035 | {exp coef:1 coef:0} = {
|
|---|
| 1036 | 0.043037000 1.00000000 1.00000000
|
|---|
| 1037 | })
|
|---|
| 1038 | (type: [am = d]
|
|---|
| 1039 | {exp coef:0} = {
|
|---|
| 1040 | 25.593060000 0.09004748
|
|---|
| 1041 | 6.800990000 0.39317030
|
|---|
| 1042 | 2.051647000 0.69768440
|
|---|
| 1043 | })
|
|---|
| 1044 | (type: [am = d]
|
|---|
| 1045 | {exp coef:0} = {
|
|---|
| 1046 | 0.555671000 1.00000000
|
|---|
| 1047 | })
|
|---|
| 1048 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 1049 | (type: [(am = f puream = 1)]
|
|---|
| 1050 | {exp coef:0} = {
|
|---|
| 1051 | 0.80000000 1.00000000
|
|---|
| 1052 | })
|
|---|
| 1053 | ]
|
|---|
| 1054 | %
|
|---|
| 1055 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 1056 | nickel: "6-31G*": [
|
|---|
| 1057 | (type: [am = s]
|
|---|
| 1058 | {exp coef:0} = {
|
|---|
| 1059 | 71396.350000000 0.00175300
|
|---|
| 1060 | 10720.840000000 0.01343122
|
|---|
| 1061 | 2442.129000000 0.06627041
|
|---|
| 1062 | 688.426500000 0.23025080
|
|---|
| 1063 | 220.615300000 0.47901860
|
|---|
| 1064 | 75.393730000 0.35234440
|
|---|
| 1065 | })
|
|---|
| 1066 | (type: [am = p am = s]
|
|---|
| 1067 | {exp coef:1 coef:0} = {
|
|---|
| 1068 | 1492.532000000 0.00237071 0.00396755
|
|---|
| 1069 | 355.401300000 0.03160566 0.03109479
|
|---|
| 1070 | 114.953400000 0.12663350 0.13595170
|
|---|
| 1071 | 43.220430000 -0.02417037 0.34851360
|
|---|
| 1072 | 17.597100000 -0.61877750 0.46254980
|
|---|
| 1073 | 7.257765000 -0.45767700 0.20351860
|
|---|
| 1074 | })
|
|---|
| 1075 | (type: [am = p am = s]
|
|---|
| 1076 | {exp coef:1 coef:0} = {
|
|---|
| 1077 | 59.352610000 -0.00416200 -0.00742145
|
|---|
| 1078 | 20.021810000 0.07425111 -0.02953410
|
|---|
| 1079 | 8.614561000 0.25413600 0.06731852
|
|---|
| 1080 | 3.660531000 -0.29034770 0.40166600
|
|---|
| 1081 | 1.528111000 -0.73021210 0.49266230
|
|---|
| 1082 | 0.604057000 -0.20760570 0.17568930
|
|---|
| 1083 | })
|
|---|
| 1084 | (type: [am = p am = s]
|
|---|
| 1085 | {exp coef:1 coef:0} = {
|
|---|
| 1086 | 2.379276000 0.05157888 -0.18876630
|
|---|
| 1087 | 0.885839000 0.27076110 0.10151990
|
|---|
| 1088 | 0.128529000 -1.12477000 0.97909060
|
|---|
| 1089 | })
|
|---|
| 1090 | (type: [am = p am = s]
|
|---|
| 1091 | {exp coef:1 coef:0} = {
|
|---|
| 1092 | 0.045195000 1.00000000 1.00000000
|
|---|
| 1093 | })
|
|---|
| 1094 | (type: [am = d]
|
|---|
| 1095 | {exp coef:0} = {
|
|---|
| 1096 | 28.191470000 0.09098881
|
|---|
| 1097 | 7.523584000 0.39582080
|
|---|
| 1098 | 2.271228000 0.69471540
|
|---|
| 1099 | })
|
|---|
| 1100 | (type: [am = d]
|
|---|
| 1101 | {exp coef:0} = {
|
|---|
| 1102 | 0.611603000 1.00000000
|
|---|
| 1103 | })
|
|---|
| 1104 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 1105 | (type: [(am = f puream = 1)]
|
|---|
| 1106 | {exp coef:0} = {
|
|---|
| 1107 | 0.80000000 1.00000000
|
|---|
| 1108 | })
|
|---|
| 1109 | ]
|
|---|
| 1110 | %
|
|---|
| 1111 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 1112 | copper: "6-31G*": [
|
|---|
| 1113 | (type: [am = s]
|
|---|
| 1114 | {exp coef:0} = {
|
|---|
| 1115 | 76794.380000000 0.00174816
|
|---|
| 1116 | 11530.700000000 0.01339602
|
|---|
| 1117 | 2626.575000000 0.06610885
|
|---|
| 1118 | 740.490300000 0.22982650
|
|---|
| 1119 | 237.352800000 0.47876750
|
|---|
| 1120 | 81.158180000 0.35307390
|
|---|
| 1121 | })
|
|---|
| 1122 | (type: [am = p am = s]
|
|---|
| 1123 | {exp coef:1 coef:0} = {
|
|---|
| 1124 | 1610.814000000 0.00236405 0.00396331
|
|---|
| 1125 | 383.636700000 0.03153635 0.03110223
|
|---|
| 1126 | 124.173300000 0.12694520 0.13613500
|
|---|
| 1127 | 46.746780000 -0.02262840 0.34929140
|
|---|
| 1128 | 19.065690000 -0.61920800 0.46247800
|
|---|
| 1129 | 7.871567000 -0.45853930 0.20201020
|
|---|
| 1130 | })
|
|---|
| 1131 | (type: [am = p am = s]
|
|---|
| 1132 | {exp coef:1 coef:0} = {
|
|---|
| 1133 | 64.457320000 -0.00433108 -0.00752373
|
|---|
| 1134 | 21.852120000 0.07412307 -0.02975687
|
|---|
| 1135 | 9.405343000 0.25421080 0.06849654
|
|---|
| 1136 | 3.999168000 -0.28748430 0.40271410
|
|---|
| 1137 | 1.670297000 -0.72914360 0.49084900
|
|---|
| 1138 | 0.659627000 -0.21139510 0.17592680
|
|---|
| 1139 | })
|
|---|
| 1140 | (type: [am = p am = s]
|
|---|
| 1141 | {exp coef:1 coef:0} = {
|
|---|
| 1142 | 2.600088000 0.05027577 -0.17029110
|
|---|
| 1143 | 0.963094000 0.26500400 0.09310133
|
|---|
| 1144 | 0.136161000 -1.12015500 0.98143360
|
|---|
| 1145 | })
|
|---|
| 1146 | (type: [am = p am = s]
|
|---|
| 1147 | {exp coef:1 coef:0} = {
|
|---|
| 1148 | 0.047332000 1.00000000 1.00000000
|
|---|
| 1149 | })
|
|---|
| 1150 | (type: [am = d]
|
|---|
| 1151 | {exp coef:0} = {
|
|---|
| 1152 | 30.853410000 0.09199905
|
|---|
| 1153 | 8.264985000 0.39850210
|
|---|
| 1154 | 2.495332000 0.69178970
|
|---|
| 1155 | })
|
|---|
| 1156 | (type: [am = d]
|
|---|
| 1157 | {exp coef:0} = {
|
|---|
| 1158 | 0.667658000 1.00000000
|
|---|
| 1159 | })
|
|---|
| 1160 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 1161 | (type: [(am = f puream = 1)]
|
|---|
| 1162 | {exp coef:0} = {
|
|---|
| 1163 | 0.80000000 1.00000000
|
|---|
| 1164 | })
|
|---|
| 1165 | ]
|
|---|
| 1166 | %
|
|---|
| 1167 | % BASIS SET: (22s,16p,4d) -> [5s,4p,2d]
|
|---|
| 1168 | zinc: "6-31G*": [
|
|---|
| 1169 | (type: [am = s]
|
|---|
| 1170 | {exp coef:0} = {
|
|---|
| 1171 | 82400.940000000 0.00174333
|
|---|
| 1172 | 12372.550000000 0.01335966
|
|---|
| 1173 | 2818.351000000 0.06594365
|
|---|
| 1174 | 794.571700000 0.22941510
|
|---|
| 1175 | 254.723200000 0.47854530
|
|---|
| 1176 | 87.138800000 0.35377530
|
|---|
| 1177 | })
|
|---|
| 1178 | (type: [am = p am = s]
|
|---|
| 1179 | {exp coef:1 coef:0} = {
|
|---|
| 1180 | 1732.569000000 0.00236146 0.00396313
|
|---|
| 1181 | 412.714900000 0.03150177 0.03113411
|
|---|
| 1182 | 133.678000000 0.12727740 0.13639310
|
|---|
| 1183 | 50.385850000 -0.02145928 0.35012660
|
|---|
| 1184 | 20.583580000 -0.61976520 0.46231790
|
|---|
| 1185 | 8.505940000 -0.45901800 0.20049950
|
|---|
| 1186 | })
|
|---|
| 1187 | (type: [am = p am = s]
|
|---|
| 1188 | {exp coef:1 coef:0} = {
|
|---|
| 1189 | 69.364920000 -0.00444010 -0.00768926
|
|---|
| 1190 | 23.620820000 0.07505253 -0.02997982
|
|---|
| 1191 | 10.184710000 0.25331110 0.07082411
|
|---|
| 1192 | 4.334082000 -0.28818970 0.40461410
|
|---|
| 1193 | 1.810918000 -0.72670520 0.48823250
|
|---|
| 1194 | 0.714841000 -0.21334390 0.17519700
|
|---|
| 1195 | })
|
|---|
| 1196 | (type: [am = p am = s]
|
|---|
| 1197 | {exp coef:1 coef:0} = {
|
|---|
| 1198 | 2.823842000 0.04898543 -0.15867630
|
|---|
| 1199 | 1.039543000 0.25927930 0.08379327
|
|---|
| 1200 | 0.143264000 -1.11571100 0.98405470
|
|---|
| 1201 | })
|
|---|
| 1202 | (type: [am = p am = s]
|
|---|
| 1203 | {exp coef:1 coef:0} = {
|
|---|
| 1204 | 0.049296000 1.00000000 1.00000000
|
|---|
| 1205 | })
|
|---|
| 1206 | (type: [am = d]
|
|---|
| 1207 | {exp coef:0} = {
|
|---|
| 1208 | 33.707640000 0.09262648
|
|---|
| 1209 | 9.061106000 0.40029800
|
|---|
| 1210 | 2.738383000 0.68966080
|
|---|
| 1211 | })
|
|---|
| 1212 | (type: [am = d]
|
|---|
| 1213 | {exp coef:0} = {
|
|---|
| 1214 | 0.730294000 1.00000000
|
|---|
| 1215 | })
|
|---|
| 1216 | % AUGMENTING FUNCTIONS: (1f)
|
|---|
| 1217 | (type: [(am = f puream = 1)]
|
|---|
| 1218 | {exp coef:0} = {
|
|---|
| 1219 | 0.80000000 1.00000000
|
|---|
| 1220 | })
|
|---|
| 1221 | ]
|
|---|
| 1222 | )
|
|---|
