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### DATE: 2015-07-06 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, Don Ward, donward@sandia.gov, CITATION: Zhou, Ward, and Foster, J. Comp. Chem., in press
2
6 1.20100000e+01 C
29 6.35500000e+01 Cu
2000 7 2000
1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-02 1.00e-05
1.99998421e+00
0.00000000e+00
2.37000000e+00
2.99999703e+00 0.00000000e+00 1.00000000e+00 1.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
3.73600000e+00
6.30356740e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00
5.00000000e-01 0.00000000e+00 1.00000000e+06
1.00000000e-01
9.96029190e-01 0.00000000e+00 1.00000000e+00 1.00000000e+00
0.00000000e+00 0.00000000e+00
5.88245233e-01 -4.29170149e+01 1.00000000e+06
3.16255710e-01 1.12568317e+00 6.20143374e-01 -2.96880277e+00 -2.06082024e+00
5.10346502e+00 1.32466267e+00 -2.46058693e+00
3.61196992e-01 7.99990382e-01 -1.61187374e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
5.82167916e-01 6.31300285e-01 -2.13468201e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
7.55570927e-01 5.50006907e-01 -3.05577833e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
-6.95073984e-03 6.63661868e-01 3.43288871e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00 0.00000000e+00
1.80469879e-01 -1.41771576e-03 3.62224426e-01 2.35730379e+00 -1.74062935e-01
-2.92505648e+00 -1.01927309e-03 1.20155830e+00
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3.16050548e-02 3.14809672e-02 3.13573057e-02 3.12340695e-02 3.11112578e-02
3.09888695e-02 3.08669039e-02 3.07453600e-02 3.06242369e-02 3.05035337e-02
3.03832496e-02 3.02633835e-02 3.01439346e-02 3.00249019e-02 2.99062845e-02
2.97880816e-02 2.96702920e-02 2.95529151e-02 2.94359497e-02 2.93193949e-02
2.92032498e-02 2.90875135e-02 2.89721849e-02 2.88572632e-02 2.87427474e-02
2.86286365e-02 2.85149295e-02 2.84016255e-02 2.82887235e-02 2.81762226e-02
2.80641218e-02 2.79524200e-02 2.78411164e-02 2.77302099e-02 2.76196995e-02
2.75095843e-02 2.73998633e-02 2.72905355e-02 2.71815999e-02 2.70730555e-02
2.69649013e-02 2.68571363e-02 2.67497595e-02 2.66427699e-02 2.65361666e-02
2.64299485e-02 2.63241145e-02 2.62186638e-02 2.61135953e-02 2.60089079e-02
2.59046007e-02 2.58006727e-02 2.56971228e-02 2.55939501e-02 2.54911535e-02
2.53887320e-02 2.52866846e-02 2.51850103e-02 2.50837080e-02 2.49827768e-02
2.48822155e-02 2.47820233e-02 2.46821991e-02 2.45827418e-02 2.44836505e-02
2.43849240e-02 2.42865615e-02 2.41885618e-02 2.40909240e-02 2.39936470e-02
2.38967298e-02 2.38001713e-02 2.37039706e-02 2.36081266e-02 2.35126384e-02
2.34175048e-02 2.33227248e-02 2.32282975e-02 2.31342218e-02 2.30404966e-02
2.29471210e-02 2.28540939e-02 2.27614143e-02 2.26690812e-02 2.25770936e-02
2.24854504e-02 2.23941505e-02 2.23031931e-02 2.22125770e-02 2.21223013e-02
2.20323649e-02 2.19427668e-02 2.18535059e-02 2.17645813e-02 2.16759920e-02
2.15877369e-02 2.14998149e-02 2.14122252e-02 2.13249666e-02 2.12380382e-02
2.11514389e-02 2.10651678e-02 2.09792237e-02 2.08936057e-02 2.08083129e-02
2.07233384e-02 2.06340982e-02 2.05366904e-02 2.04312291e-02 2.03178345e-02
2.01966328e-02 2.00677557e-02 1.99313406e-02 1.97875304e-02 1.96364730e-02
1.94783216e-02 1.93132342e-02 1.91413735e-02 1.89629069e-02 1.87780059e-02
1.85868465e-02 1.83896084e-02 1.81864754e-02 1.79776347e-02 1.77632771e-02
1.75435964e-02 1.73187898e-02 1.70890572e-02 1.68546010e-02 1.66156263e-02
1.63723405e-02 1.61249528e-02 1.58736746e-02 1.56187188e-02 1.53602999e-02
1.50986337e-02 1.48339369e-02 1.45664274e-02 1.42963236e-02 1.40238446e-02
1.37492097e-02 1.34726384e-02 1.31943502e-02 1.29145642e-02 1.26334994e-02
1.23513738e-02 1.20684048e-02 1.17848091e-02 1.15008019e-02 1.12165972e-02
1.09324076e-02 1.06484439e-02 1.03649153e-02 1.00820288e-02 9.79998947e-03
9.51899987e-03 9.23926025e-03 8.96096824e-03 8.68431868e-03 8.40950358e-03
8.13671186e-03 7.86612932e-03 7.59793844e-03 7.33231828e-03 7.06944434e-03
6.80948847e-03 6.55261871e-03 6.29899922e-03 6.04879014e-03 5.80214751e-03
5.55922317e-03 5.32016463e-03 5.08511503e-03 4.85421303e-03 4.62759272e-03
4.40538357e-03 4.18771032e-03 3.97469296e-03 3.76644662e-03 3.56308155e-03
3.36470304e-03 3.17141139e-03 2.98330186e-03 2.80046462e-03 2.62298473e-03
2.45094210e-03 2.28441147e-03 2.12346239e-03 1.96815920e-03 1.81856102e-03
1.67472174e-03 1.53669003e-03 1.40450932e-03 1.27821781e-03 1.15784852e-03
1.04342924e-03 9.34982607e-04 8.32526092e-04 7.36072044e-04 6.45627719e-04
5.61195316e-04 4.82772013e-04 4.10350018e-04 3.43916611e-04 2.83454197e-04
2.28940363e-04 1.80347935e-04 1.37645042e-04 1.00795180e-04 6.97572829e-05
4.44857950e-05 2.49307460e-05 1.10378308e-05 2.74849099e-06 0.00000000e+00
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