| 1 | %BASIS "6-311++G**" CARTESIAN
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| 2 | basis:(
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| 3 | %Elements References
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| 4 | %-------- ----------
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| 5 | %H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
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| 6 | % J. Chem. Phys. 72, 650 (1980)
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| 7 | %Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
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| 8 | %K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
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| 9 | % J. Chem. Phys. 107, 5016 (1997).
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| 10 | %Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
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| 11 | % R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
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| 12 | %I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
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| 13 | % 103, 1878 (1995)
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| 14 | %Elements References
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| 15 | %-------- ----------
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| 16 | %H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
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| 17 | % 650 (1980)
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| 18 | %Elements Reference
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| 19 | %-------- ----------
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| 20 | %H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
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| 21 | % (1983).
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| 22 | %
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| 23 | %
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| 24 | % BASIS SET: (5s) -> [3s]
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| 25 | hydrogen: "6-311++G**": [
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| 26 | (type: [am = s]
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| 27 | {exp coef:0} = {
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| 28 | 33.865000000 0.02549380
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| 29 | 5.094790000 0.19037300
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| 30 | 1.158790000 0.85216100
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| 31 | })
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| 32 | (type: [am = s]
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| 33 | {exp coef:0} = {
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| 34 | 0.325840000 1.00000000
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| 35 | })
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| 36 | (type: [am = s]
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| 37 | {exp coef:0} = {
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| 38 | 0.102741000 1.00000000
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| 39 | })
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| 40 | % AUGMENTING FUNCTIONS: (1p)
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| 41 | (type: [am = p]
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| 42 | {exp coef:0} = {
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| 43 | 0.75000000 1.00000000
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| 44 | })
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| 45 | % AUGMENTING FUNCTIONS: (Diffuse s)
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| 46 | (type: [am = s]
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| 47 | {exp coef:0} = {
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| 48 | 0.03600000 1.00000000
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| 49 | })
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| 50 | ]
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| 51 | %
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| 52 | % BASIS SET: (5s) -> [3s]
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| 53 | helium: "6-311++G**": [
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| 54 | (type: [am = s]
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| 55 | {exp coef:0} = {
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| 56 | 98.124300000 0.02874520
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| 57 | 14.768900000 0.20806100
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| 58 | 3.318830000 0.83763500
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| 59 | })
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| 60 | (type: [am = s]
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| 61 | {exp coef:0} = {
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| 62 | 0.874047000 1.00000000
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| 63 | })
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| 64 | (type: [am = s]
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| 65 | {exp coef:0} = {
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| 66 | 0.244564000 1.00000000
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| 67 | })
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| 68 | % AUGMENTING FUNCTIONS: (1p)
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| 69 | (type: [am = p]
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| 70 | {exp coef:0} = {
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| 71 | 0.75000000 1.00000000
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| 72 | })
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| 73 | ]
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| 74 | %
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| 75 | % BASIS SET: (11s,5p) -> [4s,3p]
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| 76 | lithium: "6-311++G**": [
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| 77 | (type: [am = s]
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| 78 | {exp coef:0} = {
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| 79 | 900.460000000 0.00228704
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| 80 | 134.433000000 0.01763500
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| 81 | 30.436500000 0.08734340
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| 82 | 8.626390000 0.28097700
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| 83 | 2.483320000 0.65874100
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| 84 | 0.303179000 0.11871200
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| 85 | })
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| 86 | (type: [am = p am = s]
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| 87 | {exp coef:1 coef:0} = {
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| 88 | 4.868900000 0.09332930 0.03276610
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| 89 | 0.856924000 0.94304500 0.15979200
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| 90 | 0.243227000 -0.00279827 0.88566700
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| 91 | })
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| 92 | (type: [am = p am = s]
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| 93 | {exp coef:1 coef:0} = {
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| 94 | 0.063507000 1.00000000 1.00000000
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| 95 | })
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| 96 | (type: [am = p am = s]
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| 97 | {exp coef:1 coef:0} = {
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| 98 | 0.024368300 1.00000000 1.00000000
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| 99 | })
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| 100 | % AUGMENTING FUNCTIONS: (1d)
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| 101 | (type: [(am = d puream = 1)]
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| 102 | {exp coef:0} = {
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| 103 | 0.20000000 1.00000000
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| 104 | })
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| 105 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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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 | 0.00740000 1.00000000 1.00000000
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| 109 | })
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| 110 | ]
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| 111 | %
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| 112 | % BASIS SET: (11s,5p) -> [4s,3p]
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| 113 | beryllium: "6-311++G**": [
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| 114 | (type: [am = s]
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| 115 | {exp coef:0} = {
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| 116 | 1682.800000000 0.00228574
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| 117 | 251.715000000 0.01759380
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| 118 | 57.411600000 0.08633150
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| 119 | 16.517100000 0.28183500
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| 120 | 4.853640000 0.64059400
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| 121 | 0.626863000 0.14446700
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| 122 | })
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| 123 | (type: [am = p am = s]
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| 124 | {exp coef:1 coef:0} = {
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| 125 | 8.309380000 0.10862100 0.03613440
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| 126 | 1.740750000 0.92730100 0.21695800
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| 127 | 0.485816000 -0.00297169 0.84183900
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| 128 | })
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| 129 | (type: [am = p am = s]
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| 130 | {exp coef:1 coef:0} = {
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| 131 | 0.163613000 1.00000000 1.00000000
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| 132 | })
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| 133 | (type: [am = p am = s]
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| 134 | {exp coef:1 coef:0} = {
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| 135 | 0.056728500 1.00000000 1.00000000
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| 136 | })
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| 137 | % AUGMENTING FUNCTIONS: (1d)
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| 138 | (type: [(am = d puream = 1)]
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| 139 | {exp coef:0} = {
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| 140 | 0.25500000 1.00000000
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| 141 | })
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| 142 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 143 | (type: [am = p am = s]
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| 144 | {exp coef:1 coef:0} = {
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| 145 | 0.02070000 1.00000000 1.00000000
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| 146 | })
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| 147 | ]
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| 148 | %
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| 149 | % BASIS SET: (11s,5p) -> [4s,3p]
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| 150 | boron: "6-311++G**": [
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| 151 | (type: [am = s]
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| 152 | {exp coef:0} = {
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| 153 | 2858.890000000 0.00215375
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| 154 | 428.140000000 0.01658230
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| 155 | 97.528200000 0.08218700
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| 156 | 27.969300000 0.27661800
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| 157 | 8.215770000 0.62931600
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| 158 | 1.112780000 0.17377000
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| 159 | })
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| 160 | (type: [am = p am = s]
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| 161 | {exp coef:1 coef:0} = {
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| 162 | 13.241500000 0.11744300 0.04181000
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| 163 | 3.001660000 0.91800200 0.23657500
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| 164 | 0.912856000 -0.00265105 0.81621400
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| 165 | })
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| 166 | (type: [am = p am = s]
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| 167 | {exp coef:1 coef:0} = {
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| 168 | 0.315454000 1.00000000 1.00000000
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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 | 0.098856300 1.00000000 1.00000000
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| 173 | })
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| 174 | % AUGMENTING FUNCTIONS: (1d)
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| 175 | (type: [(am = d puream = 1)]
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| 176 | {exp coef:0} = {
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| 177 | 0.40100000 1.00000000
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| 178 | })
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| 179 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 180 | (type: [am = p am = s]
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| 181 | {exp coef:1 coef:0} = {
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| 182 | 0.03150000 1.00000000 1.00000000
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| 183 | })
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| 184 | ]
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| 185 | %
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| 186 | % BASIS SET: (11s,5p) -> [4s,3p]
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| 187 | carbon: "6-311++G**": [
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| 188 | (type: [am = s]
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| 189 | {exp coef:0} = {
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| 190 | 4563.240000000 0.00196665
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| 191 | 682.024000000 0.01523060
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| 192 | 154.973000000 0.07612690
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| 193 | 44.455300000 0.26080100
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| 194 | 13.029000000 0.61646200
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| 195 | 1.827730000 0.22100600
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| 196 | })
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| 197 | (type: [am = p am = s]
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| 198 | {exp coef:1 coef:0} = {
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| 199 | 20.964200000 0.11466000 0.04024870
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| 200 | 4.803310000 0.91999900 0.23759400
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| 201 | 1.459330000 -0.00303068 0.81585400
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| 202 | })
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| 203 | (type: [am = p am = s]
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| 204 | {exp coef:1 coef:0} = {
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| 205 | 0.483456000 1.00000000 1.00000000
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| 206 | })
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| 207 | (type: [am = p am = s]
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| 208 | {exp coef:1 coef:0} = {
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| 209 | 0.145585000 1.00000000 1.00000000
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| 210 | })
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| 211 | % AUGMENTING FUNCTIONS: (1d)
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| 212 | (type: [(am = d puream = 1)]
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| 213 | {exp coef:0} = {
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| 214 | 0.62600000 1.00000000
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| 215 | })
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| 216 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 217 | (type: [am = p am = s]
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| 218 | {exp coef:1 coef:0} = {
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| 219 | 0.04380000 1.00000000 1.00000000
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| 220 | })
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| 221 | ]
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| 222 | %
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| 223 | % BASIS SET: (11s,5p) -> [4s,3p]
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| 224 | nitrogen: "6-311++G**": [
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| 225 | (type: [am = s]
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| 226 | {exp coef:0} = {
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| 227 | 6293.480000000 0.00196979
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| 228 | 949.044000000 0.01496130
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| 229 | 218.776000000 0.07350060
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| 230 | 63.691600000 0.24893700
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| 231 | 18.828200000 0.60246000
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| 232 | 2.720230000 0.25620200
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| 233 | })
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| 234 | (type: [am = p am = s]
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| 235 | {exp coef:1 coef:0} = {
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| 236 | 30.633100000 0.11190600 0.03831190
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| 237 | 7.026140000 0.92166600 0.23740300
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| 238 | 2.112050000 -0.00256919 0.81759200
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| 239 | })
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| 240 | (type: [am = p am = s]
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| 241 | {exp coef:1 coef:0} = {
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| 242 | 0.684009000 1.00000000 1.00000000
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| 243 | })
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| 244 | (type: [am = p am = s]
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| 245 | {exp coef:1 coef:0} = {
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| 246 | 0.200878000 1.00000000 1.00000000
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| 247 | })
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| 248 | % AUGMENTING FUNCTIONS: (1d)
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| 249 | (type: [(am = d puream = 1)]
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| 250 | {exp coef:0} = {
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| 251 | 0.91300000 1.00000000
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| 252 | })
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| 253 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 254 | (type: [am = p am = s]
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| 255 | {exp coef:1 coef:0} = {
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| 256 | 0.06390000 1.00000000 1.00000000
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| 257 | })
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| 258 | ]
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| 259 | %
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| 260 | % BASIS SET: (11s,5p) -> [4s,3p]
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| 261 | oxygen: "6-311++G**": [
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| 262 | (type: [am = s]
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| 263 | {exp coef:0} = {
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| 264 | 8588.500000000 0.00189515
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| 265 | 1297.230000000 0.01438590
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| 266 | 299.296000000 0.07073200
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| 267 | 87.377100000 0.24000100
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| 268 | 25.678900000 0.59479700
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| 269 | 3.740040000 0.28080200
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| 270 | })
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| 271 | (type: [am = p am = s]
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| 272 | {exp coef:1 coef:0} = {
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| 273 | 42.117500000 0.11388900 0.03651140
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| 274 | 9.628370000 0.92081100 0.23715300
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| 275 | 2.853320000 -0.00327447 0.81970200
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| 276 | })
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| 277 | (type: [am = p am = s]
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| 278 | {exp coef:1 coef:0} = {
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| 279 | 0.905661000 1.00000000 1.00000000
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| 280 | })
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| 281 | (type: [am = p am = s]
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| 282 | {exp coef:1 coef:0} = {
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| 283 | 0.255611000 1.00000000 1.00000000
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| 284 | })
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| 285 | % AUGMENTING FUNCTIONS: (1d)
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| 286 | (type: [(am = d puream = 1)]
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| 287 | {exp coef:0} = {
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| 288 | 1.29200000 1.00000000
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| 289 | })
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| 290 | % AUGMENTING FUNCTIONS: (Diffuse sp)
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| 291 | (type: [am = p am = s]
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| 292 | {exp coef:1 coef:0} = {
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| 293 | 0.08450000 1.00000000 1.00000000
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| 294 | })
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| 295 | ]
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| 296 | %
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| 297 | % BASIS SET: (11s,5p) -> [4s,3p]
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| 298 | fluorine: "6-311++G**": [
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| 299 | (type: [am = s]
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| 300 | {exp coef:0} = {
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| 301 | 11427.100000000 0.00180093
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| 302 | 1722.350000000 0.01374190
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| 303 | 395.746000000 0.06813340
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| 304 | 115.139000000 0.23332500
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| 305 | 33.602600000 0.58908600
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| 306 | 4.919010000 0.29950500
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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 | 55.444100000 0.11453600 0.03546090
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| 311 | 12.632300000 0.92051200 0.23745100
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| 312 | 3.717560000 -0.00337804 0.82045800
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| 313 | })
|
|---|
| 314 | (type: [am = p am = s]
|
|---|
| 315 | {exp coef:1 coef:0} = {
|
|---|
| 316 | 1.165450000 1.00000000 1.00000000
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| 317 | })
|
|---|
| 318 | (type: [am = p am = s]
|
|---|
| 319 | {exp coef:1 coef:0} = {
|
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| 320 | 0.321892000 1.00000000 1.00000000
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| 321 | })
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| 322 | % AUGMENTING FUNCTIONS: (1d)
|
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| 323 | (type: [(am = d puream = 1)]
|
|---|
| 324 | {exp coef:0} = {
|
|---|
| 325 | 1.75000000 1.00000000
|
|---|
| 326 | })
|
|---|
| 327 | % AUGMENTING FUNCTIONS: (Diffuse sp)
|
|---|
| 328 | (type: [am = p am = s]
|
|---|
| 329 | {exp coef:1 coef:0} = {
|
|---|
| 330 | 0.10760000 1.00000000 1.00000000
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| 331 | })
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| 332 | ]
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| 333 | %
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| 334 | % BASIS SET: (11s,5p) -> [4s,3p]
|
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| 335 | neon: "6-311++G**": [
|
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| 336 | (type: [am = s]
|
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| 337 | {exp coef:0} = {
|
|---|
| 338 | 13995.700000000 0.00183276
|
|---|
| 339 | 2117.100000000 0.01388270
|
|---|
| 340 | 490.425000000 0.06806870
|
|---|
| 341 | 143.833000000 0.23132800
|
|---|
| 342 | 41.926500000 0.58589000
|
|---|
| 343 | 6.156840000 0.30588300
|
|---|
| 344 | })
|
|---|
| 345 | (type: [am = p am = s]
|
|---|
| 346 | {exp coef:1 coef:0} = {
|
|---|
| 347 | 69.121100000 0.11914900 0.03565740
|
|---|
| 348 | 15.835000000 0.91737500 0.23947700
|
|---|
| 349 | 4.673260000 -0.00405839 0.81846100
|
|---|
| 350 | })
|
|---|
| 351 | (type: [am = p am = s]
|
|---|
| 352 | {exp coef:1 coef:0} = {
|
|---|
| 353 | 1.457560000 1.00000000 1.00000000
|
|---|
| 354 | })
|
|---|
| 355 | (type: [am = p am = s]
|
|---|
| 356 | {exp coef:1 coef:0} = {
|
|---|
| 357 | 0.397057000 1.00000000 1.00000000
|
|---|
| 358 | })
|
|---|
| 359 | % AUGMENTING FUNCTIONS: (1d)
|
|---|
| 360 | (type: [(am = d puream = 1)]
|
|---|
| 361 | {exp coef:0} = {
|
|---|
| 362 | 2.30400000 1.00000000
|
|---|
| 363 | })
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| 364 | ]
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| 365 | )
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