mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-17 20:20:49 +01:00
2136 lines
214 KiB
Plaintext
Executable File
2136 lines
214 KiB
Plaintext
Executable File
Ta:cc-pVDZ-PP
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Peterson's correlation consistent ECP basis set
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4
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0 1 2 3
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4 4 3 1
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8 7 6 1
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29.867000000000 18.720300000000 11.753300000000 4.570890000000 0.947840000000 0.434038000000 0.105031000000 0.038948000000
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0.028725000000 -0.009132000000 0.032472000000 0.000000000000
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-0.198581000000 0.063017000000 -0.172355000000 0.000000000000
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0.448288000000 -0.143748000000 0.334184000000 0.000000000000
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-0.798396000000 0.270536000000 -0.572558000000 0.000000000000
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0.886104000000 -0.401597000000 1.365261000000 0.000000000000
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0.413694000000 -0.319567000000 -0.603225000000 0.000000000000
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0.012146000000 0.665105000000 -1.731573000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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7.365240000000 4.754400000000 2.995950000000 0.994123000000 0.419600000000 0.118239000000 0.040101000000
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0.179682000000 -0.050878000000 -0.069767000000 0.000000000000
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-0.521100000000 0.149550000000 0.201655000000 0.000000000000
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0.191104000000 -0.050754000000 -0.048290000000 0.000000000000
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0.646455000000 -0.248379000000 -0.424720000000 0.000000000000
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0.424040000000 -0.147801000000 -0.127572000000 0.000000000000
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0.042560000000 0.541539000000 0.941543000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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7.561600000000 4.740870000000 1.169750000000 0.479310000000 0.183704000000 0.064409000000
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0.017869000000 -0.020584000000 0.000000000000
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-0.066136000000 0.078024000000 0.000000000000
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0.255458000000 -0.354400000000 0.000000000000
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0.445492000000 -0.515594000000 0.000000000000
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0.402967000000 0.420761000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.373500000000
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1.000000000000
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Ta:cc-pVTZ-PP
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Peterson's correlation consistent ECP basis set
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5
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0 1 2 3 4
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5 5 4 2 1
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10 9 8 2 1
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27.123600000000 16.969500000000 10.622800000000 6.644930000000 3.594800000000 1.050440000000 0.492835000000 0.148736000000 0.072228000000 0.030997000000
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0.031053000000 -0.009038000000 -0.003694000000 0.019939000000 0.000000000000
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-0.256246000000 0.077620000000 0.074199000000 -0.011983000000 0.000000000000
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0.753704000000 -0.235116000000 -0.266732000000 -0.126319000000 0.000000000000
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-0.622181000000 0.198568000000 0.163874000000 -0.107252000000 0.000000000000
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-0.470936000000 0.164353000000 0.454291000000 1.085815000000 0.000000000000
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0.795744000000 -0.336773000000 -1.038769000000 -3.369812000000 0.000000000000
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0.532076000000 -0.394846000000 -0.284023000000 3.216407000000 0.000000000000
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0.035952000000 0.223004000000 2.463173000000 0.328436000000 0.000000000000
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-0.013044000000 0.688639000000 -1.172465000000 -2.786158000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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15.527300000000 9.725930000000 5.238030000000 1.227020000000 0.605381000000 0.296314000000 0.130511000000 0.057116000000 0.024679000000
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-0.024784000000 0.006818000000 0.010047000000 0.020668000000 0.000000000000
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0.141271000000 -0.040294000000 -0.060151000000 -0.117783000000 0.000000000000
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-0.327328000000 0.096659000000 0.145277000000 0.283287000000 0.000000000000
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0.483439000000 -0.163371000000 -0.244829000000 -0.645177000000 0.000000000000
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0.483952000000 -0.214218000000 -0.363717000000 -0.669848000000 0.000000000000
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0.181262000000 -0.023254000000 0.065064000000 1.695286000000 0.000000000000
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0.018356000000 0.381455000000 0.763942000000 -0.051313000000 0.000000000000
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0.001401000000 0.552439000000 0.323732000000 -0.898572000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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12.191700000000 7.616130000000 4.759540000000 1.275900000000 0.592946000000 0.264287000000 0.112495000000 0.044780000000
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-0.001756000000 0.001468000000 -0.003480000000 0.000000000000
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0.022909000000 -0.024810000000 0.040819000000 0.000000000000
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-0.071590000000 0.082961000000 -0.131487000000 0.000000000000
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0.199775000000 -0.272571000000 0.587811000000 0.000000000000
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0.362873000000 -0.489072000000 0.402498000000 0.000000000000
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0.384630000000 -0.001635000000 -1.168584000000 0.000000000000
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0.250411000000 0.645382000000 0.160741000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.695100000000 0.208600000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.478000000000
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1.000000000000
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Ta:cc-pVQZ-PP
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Peterson's correlation consistent ECP basis set
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6
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0 1 2 3 4 5
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6 6 5 3 2 1
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14 11 10 3 2 1
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73.781300000000 46.058500000000 28.772900000000 17.969700000000 11.226300000000 7.003320000000 3.633410000000 1.910470000000 1.132510000000 0.637115000000 0.343012000000 0.130426000000 0.059724000000 0.027223000000
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0.001084000000 -0.000213000000 0.000988000000 0.000914000000 -0.013709000000 0.000000000000
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-0.010688000000 0.002559000000 -0.003378000000 -0.001879000000 0.081945000000 0.000000000000
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0.070238000000 -0.019398000000 -0.009638000000 -0.024277000000 -0.281923000000 0.000000000000
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-0.318800000000 0.094943000000 0.113385000000 0.194808000000 0.759478000000 0.000000000000
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0.750417000000 -0.232705000000 -0.323042000000 -0.540009000000 -1.478647000000 0.000000000000
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-0.523720000000 0.166998000000 0.197373000000 0.365002000000 1.426519000000 0.000000000000
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-0.560569000000 0.192781000000 0.472113000000 0.712713000000 -0.564173000000 0.000000000000
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0.041788000000 -0.015081000000 -0.241103000000 -0.153729000000 3.416595000000 0.000000000000
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0.589184000000 -0.234986000000 -0.126790000000 -1.516717000000 -10.151349000000 0.000000000000
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0.566400000000 -0.348700000000 -1.590628000000 -1.526762000000 10.477523000000 0.000000000000
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0.178811000000 -0.164702000000 1.158990000000 4.552391000000 -3.172680000000 0.000000000000
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0.006942000000 0.403367000000 1.737759000000 -2.730824000000 -3.362921000000 0.000000000000
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-0.003468000000 0.638668000000 -1.191778000000 -0.429594000000 5.132054000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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27.913600000000 17.453000000000 10.918000000000 5.030080000000 1.271750000000 0.651941000000 0.339356000000 0.177536000000 0.086388000000 0.041646000000 0.019731000000
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0.004061000000 -0.000988000000 -0.001450000000 -0.003420000000 0.007718000000 0.000000000000
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-0.035863000000 0.009612000000 0.014369000000 0.029057000000 -0.055640000000 0.000000000000
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0.119934000000 -0.033836000000 -0.050946000000 -0.097545000000 0.174750000000 0.000000000000
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0.444567000000 -0.149674000000 -0.228298000000 -0.564360000000 1.928479000000 0.000000000000
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0.475010000000 -0.200763000000 -0.323398000000 -0.774252000000 -1.168744000000 0.000000000000
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0.211918000000 -0.081965000000 -0.109186000000 1.232360000000 -2.242262000000 0.000000000000
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0.036190000000 0.200106000000 0.531307000000 0.795521000000 3.081060000000 0.000000000000
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0.005455000000 0.466124000000 0.569013000000 -0.925799000000 -0.786663000000 0.000000000000
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-0.000194000000 0.410063000000 0.105673000000 -0.336050000000 -0.543660000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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47.239900000000 13.121200000000 7.941030000000 4.578910000000 1.372860000000 0.700600000000 0.347221000000 0.166986000000 0.077568000000 0.034058000000
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0.000026000000 0.000005000000 -0.000061000000 0.000604000000 0.000000000000
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-0.001481000000 0.001059000000 -0.000451000000 -0.011338000000 0.000000000000
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0.017809000000 -0.018810000000 0.024059000000 0.065921000000 0.000000000000
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-0.069084000000 0.080001000000 -0.116680000000 -0.213301000000 0.000000000000
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0.159648000000 -0.213805000000 0.437511000000 1.020293000000 0.000000000000
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0.298154000000 -0.425256000000 0.580763000000 -0.115146000000 0.000000000000
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0.348099000000 -0.227703000000 -0.690320000000 -1.738221000000 0.000000000000
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0.286749000000 0.396024000000 -0.682531000000 1.749820000000 0.000000000000
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0.143890000000 0.518878000000 0.645386000000 -0.207340000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.963400000000 0.365100000000 0.138400000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.897000000000 0.286200000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.553200000000
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1.000000000000
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Ta:cc-pV5Z-PP
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Peterson's correlation consistent ECP basis set
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7
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0 1 2 3 4 5 6
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7 7 6 4 3 2 1
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16 13 11 4 3 2 1
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127.886000000000 79.621900000000 47.356000000000 28.984900000000 18.100900000000 11.304900000000 7.061030000000 3.721950000000 1.967620000000 1.220730000000 0.709464000000 0.407667000000 0.230853000000 0.112447000000 0.054099000000 0.025589000000
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-0.000279000000 0.000043000000 0.000111000000 0.000000000000 0.000287000000 -0.002756000000 0.000000000000
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0.002077000000 -0.000406000000 -0.000882000000 -0.000430000000 -0.001925000000 0.014986000000 0.000000000000
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-0.012799000000 0.003099000000 0.005916000000 0.005736000000 0.010851000000 -0.056516000000 0.000000000000
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0.075018000000 -0.020929000000 -0.037585000000 -0.048154000000 -0.062992000000 0.197466000000 0.000000000000
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-0.323842000000 0.097032000000 0.171639000000 0.243905000000 0.283047000000 -0.638354000000 0.000000000000
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0.742798000000 -0.231527000000 -0.411150000000 -0.608509000000 -0.683500000000 1.398844000000 0.000000000000
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-0.496361000000 0.159863000000 0.290960000000 0.428232000000 0.475752000000 -1.105719000000 0.000000000000
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-0.560556000000 0.189650000000 0.326868000000 0.595507000000 0.626364000000 -1.140596000000 0.000000000000
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-0.014758000000 0.011386000000 0.094557000000 0.129350000000 1.166676000000 -1.004748000000 0.000000000000
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0.520674000000 -0.212512000000 -0.542469000000 -1.444116000000 -5.148001000000 13.144722000000 0.000000000000
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0.580016000000 -0.306544000000 -0.791322000000 -1.904206000000 1.135543000000 -22.492564000000 0.000000000000
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0.243938000000 -0.240918000000 -0.419027000000 3.278085000000 8.357362000000 15.858845000000 0.000000000000
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0.033616000000 0.038860000000 1.653250000000 1.405675000000 -9.138010000000 -1.412732000000 0.000000000000
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0.000325000000 0.462858000000 0.898983000000 -3.337911000000 2.039693000000 -6.849445000000 0.000000000000
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-0.002170000000 0.575237000000 -1.128031000000 0.421185000000 2.670970000000 6.699990000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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43.086400000000 26.216200000000 16.374700000000 10.228700000000 6.388560000000 3.882000000000 1.540220000000 0.863544000000 0.468476000000 0.243351000000 0.112667000000 0.051467000000 0.023055000000
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-0.000449000000 0.000083000000 0.000077000000 0.000067000000 0.000368000000 -0.016057000000 0.000000000000
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0.185886000000 -0.053287000000 -0.079342000000 -0.142968000000 -0.249669000000 0.174999000000 0.000000000000
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-0.223050000000 0.066150000000 0.098525000000 0.181339000000 0.331262000000 -0.249220000000 0.000000000000
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0.278419000000 -0.090043000000 -0.141236000000 -0.290592000000 -0.973718000000 -4.322540000000 0.000000000000
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0.467279000000 -0.175889000000 -0.263431000000 -0.831434000000 -1.421320000000 5.094114000000 0.000000000000
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0.338531000000 -0.162512000000 -0.292447000000 0.137848000000 3.794063000000 -0.763339000000 0.000000000000
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0.103488000000 0.066139000000 0.276378000000 1.601533000000 -1.937543000000 -3.172395000000 0.000000000000
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0.010606000000 0.419378000000 0.716941000000 -0.529711000000 -0.895552000000 3.703606000000 0.000000000000
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0.000863000000 0.507632000000 0.234751000000 -0.683916000000 1.172380000000 -1.902151000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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35.555300000000 15.254100000000 8.050700000000 4.485820000000 1.469900000000 0.834940000000 0.463994000000 0.248918000000 0.128916000000 0.064425000000 0.030269000000
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0.000065000000 -0.000016000000 0.000176000000 0.000238000000 -0.000706000000 0.000000000000
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0.015394000000 -0.016665000000 -0.020298000000 -0.028033000000 0.039536000000 0.000000000000
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-0.068714000000 0.080289000000 0.116278000000 0.164714000000 -0.290084000000 0.000000000000
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0.123091000000 -0.164450000000 -0.327160000000 -0.624718000000 2.092772000000 0.000000000000
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0.226378000000 -0.321639000000 -0.576658000000 -0.785768000000 -1.979975000000 0.000000000000
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0.292673000000 -0.338887000000 0.087695000000 1.788072000000 -1.105063000000 0.000000000000
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0.292150000000 0.056571000000 0.915131000000 -0.045951000000 3.075632000000 0.000000000000
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0.216218000000 0.463863000000 0.129461000000 -1.439240000000 -2.082177000000 0.000000000000
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0.096886000000 0.402644000000 -0.637231000000 0.596567000000 0.065774000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.204500000000 0.536100000000 0.238600000000 0.106200000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.323400000000 0.516300000000 0.201500000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.977900000000 0.350300000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
|
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0.649600000000
|
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1.000000000000
|
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Ta:aug-cc-pVDZ-PP
|
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Peterson's correlation consistent ECP basis set
|
|
|
|
4
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0 1 2 3
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5 5 4 2
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9 8 7 2
|
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29.867000000000 18.720300000000 11.753300000000 4.570890000000 0.947840000000 0.434038000000 0.105031000000 0.038948000000 0.014400000000
|
|
|
|
0.028725000000 -0.009132000000 0.032472000000 0.000000000000 0.000000000000
|
|
-0.198581000000 0.063017000000 -0.172355000000 0.000000000000 0.000000000000
|
|
0.448288000000 -0.143748000000 0.334184000000 0.000000000000 0.000000000000
|
|
-0.798396000000 0.270536000000 -0.572558000000 0.000000000000 0.000000000000
|
|
0.886104000000 -0.401597000000 1.365261000000 0.000000000000 0.000000000000
|
|
0.413694000000 -0.319567000000 -0.603225000000 0.000000000000 0.000000000000
|
|
0.012146000000 0.665105000000 -1.731573000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.365240000000 4.754400000000 2.995950000000 0.994123000000 0.419600000000 0.118239000000 0.040101000000 0.013600000000
|
|
|
|
0.179682000000 -0.050878000000 -0.069767000000 0.000000000000 0.000000000000
|
|
-0.521100000000 0.149550000000 0.201655000000 0.000000000000 0.000000000000
|
|
0.191104000000 -0.050754000000 -0.048290000000 0.000000000000 0.000000000000
|
|
0.646455000000 -0.248379000000 -0.424720000000 0.000000000000 0.000000000000
|
|
0.424040000000 -0.147801000000 -0.127572000000 0.000000000000 0.000000000000
|
|
0.042560000000 0.541539000000 0.941543000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.561600000000 4.740870000000 1.169750000000 0.479310000000 0.183704000000 0.064409000000 0.022600000000
|
|
|
|
0.017869000000 -0.020584000000 0.000000000000 0.000000000000
|
|
-0.066136000000 0.078024000000 0.000000000000 0.000000000000
|
|
0.255458000000 -0.354400000000 0.000000000000 0.000000000000
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|
0.445492000000 -0.515594000000 0.000000000000 0.000000000000
|
|
0.402967000000 0.420761000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.373500000000 0.128600000000
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1.000000000000 0.000000000000
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|
0.000000000000 1.000000000000
|
|
|
|
Ta:aug-cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
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0 1 2 3 4
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6 6 5 3 2
|
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11 10 9 3 2
|
|
|
|
27.123600000000 16.969500000000 10.622800000000 6.644930000000 3.594800000000 1.050440000000 0.492835000000 0.148736000000 0.072228000000 0.030997000000 0.013300000000
|
|
|
|
0.031053000000 -0.009038000000 -0.003694000000 0.019939000000 0.000000000000 0.000000000000
|
|
-0.256246000000 0.077620000000 0.074199000000 -0.011983000000 0.000000000000 0.000000000000
|
|
0.753704000000 -0.235116000000 -0.266732000000 -0.126319000000 0.000000000000 0.000000000000
|
|
-0.622181000000 0.198568000000 0.163874000000 -0.107252000000 0.000000000000 0.000000000000
|
|
-0.470936000000 0.164353000000 0.454291000000 1.085815000000 0.000000000000 0.000000000000
|
|
0.795744000000 -0.336773000000 -1.038769000000 -3.369812000000 0.000000000000 0.000000000000
|
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0.532076000000 -0.394846000000 -0.284023000000 3.216407000000 0.000000000000 0.000000000000
|
|
0.035952000000 0.223004000000 2.463173000000 0.328436000000 0.000000000000 0.000000000000
|
|
-0.013044000000 0.688639000000 -1.172465000000 -2.786158000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.527300000000 9.725930000000 5.238030000000 1.227020000000 0.605381000000 0.296314000000 0.130511000000 0.057116000000 0.024679000000 0.010700000000
|
|
|
|
-0.024784000000 0.006818000000 0.010047000000 0.020668000000 0.000000000000 0.000000000000
|
|
0.141271000000 -0.040294000000 -0.060151000000 -0.117783000000 0.000000000000 0.000000000000
|
|
-0.327328000000 0.096659000000 0.145277000000 0.283287000000 0.000000000000 0.000000000000
|
|
0.483439000000 -0.163371000000 -0.244829000000 -0.645177000000 0.000000000000 0.000000000000
|
|
0.483952000000 -0.214218000000 -0.363717000000 -0.669848000000 0.000000000000 0.000000000000
|
|
0.181262000000 -0.023254000000 0.065064000000 1.695286000000 0.000000000000 0.000000000000
|
|
0.018356000000 0.381455000000 0.763942000000 -0.051313000000 0.000000000000 0.000000000000
|
|
0.001401000000 0.552439000000 0.323732000000 -0.898572000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.191700000000 7.616130000000 4.759540000000 1.275900000000 0.592946000000 0.264287000000 0.112495000000 0.044780000000 0.017800000000
|
|
|
|
-0.001756000000 0.001468000000 -0.003480000000 0.000000000000 0.000000000000
|
|
0.022909000000 -0.024810000000 0.040819000000 0.000000000000 0.000000000000
|
|
-0.071590000000 0.082961000000 -0.131487000000 0.000000000000 0.000000000000
|
|
0.199775000000 -0.272571000000 0.587811000000 0.000000000000 0.000000000000
|
|
0.362873000000 -0.489072000000 0.402498000000 0.000000000000 0.000000000000
|
|
0.384630000000 -0.001635000000 -1.168584000000 0.000000000000 0.000000000000
|
|
0.250411000000 0.645382000000 0.160741000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.695100000000 0.208600000000 0.070800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.478000000000 0.160400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:aug-cc-pVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 7 6 4 3 2
|
|
15 12 11 4 3 2
|
|
|
|
73.781300000000 46.058500000000 28.772900000000 17.969700000000 11.226300000000 7.003320000000 3.633410000000 1.910470000000 1.132510000000 0.637115000000 0.343012000000 0.130426000000 0.059724000000 0.027223000000 0.012400000000
|
|
|
|
0.001084000000 -0.000213000000 0.000988000000 0.000914000000 -0.013709000000 0.000000000000 0.000000000000
|
|
-0.010688000000 0.002559000000 -0.003378000000 -0.001879000000 0.081945000000 0.000000000000 0.000000000000
|
|
0.070238000000 -0.019398000000 -0.009638000000 -0.024277000000 -0.281923000000 0.000000000000 0.000000000000
|
|
-0.318800000000 0.094943000000 0.113385000000 0.194808000000 0.759478000000 0.000000000000 0.000000000000
|
|
0.750417000000 -0.232705000000 -0.323042000000 -0.540009000000 -1.478647000000 0.000000000000 0.000000000000
|
|
-0.523720000000 0.166998000000 0.197373000000 0.365002000000 1.426519000000 0.000000000000 0.000000000000
|
|
-0.560569000000 0.192781000000 0.472113000000 0.712713000000 -0.564173000000 0.000000000000 0.000000000000
|
|
0.041788000000 -0.015081000000 -0.241103000000 -0.153729000000 3.416595000000 0.000000000000 0.000000000000
|
|
0.589184000000 -0.234986000000 -0.126790000000 -1.516717000000 -10.151349000000 0.000000000000 0.000000000000
|
|
0.566400000000 -0.348700000000 -1.590628000000 -1.526762000000 10.477523000000 0.000000000000 0.000000000000
|
|
0.178811000000 -0.164702000000 1.158990000000 4.552391000000 -3.172680000000 0.000000000000 0.000000000000
|
|
0.006942000000 0.403367000000 1.737759000000 -2.730824000000 -3.362921000000 0.000000000000 0.000000000000
|
|
-0.003468000000 0.638668000000 -1.191778000000 -0.429594000000 5.132054000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.913600000000 17.453000000000 10.918000000000 5.030080000000 1.271750000000 0.651941000000 0.339356000000 0.177536000000 0.086388000000 0.041646000000 0.019731000000 0.009300000000
|
|
|
|
0.004061000000 -0.000988000000 -0.001450000000 -0.003420000000 0.007718000000 0.000000000000 0.000000000000
|
|
-0.035863000000 0.009612000000 0.014369000000 0.029057000000 -0.055640000000 0.000000000000 0.000000000000
|
|
0.119934000000 -0.033836000000 -0.050946000000 -0.097545000000 0.174750000000 0.000000000000 0.000000000000
|
|
-0.303645000000 0.089879000000 0.135946000000 0.260385000000 -0.476737000000 0.000000000000 0.000000000000
|
|
0.444567000000 -0.149674000000 -0.228298000000 -0.564360000000 1.928479000000 0.000000000000 0.000000000000
|
|
0.475010000000 -0.200763000000 -0.323398000000 -0.774252000000 -1.168744000000 0.000000000000 0.000000000000
|
|
0.211918000000 -0.081965000000 -0.109186000000 1.232360000000 -2.242262000000 0.000000000000 0.000000000000
|
|
0.036190000000 0.200106000000 0.531307000000 0.795521000000 3.081060000000 0.000000000000 0.000000000000
|
|
0.005455000000 0.466124000000 0.569013000000 -0.925799000000 -0.786663000000 0.000000000000 0.000000000000
|
|
-0.000194000000 0.410063000000 0.105673000000 -0.336050000000 -0.543660000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.239900000000 13.121200000000 7.941030000000 4.578910000000 1.372860000000 0.700600000000 0.347221000000 0.166986000000 0.077568000000 0.034058000000 0.015000000000
|
|
|
|
0.000026000000 0.000005000000 -0.000061000000 0.000604000000 0.000000000000 0.000000000000
|
|
-0.001481000000 0.001059000000 -0.000451000000 -0.011338000000 0.000000000000 0.000000000000
|
|
0.017809000000 -0.018810000000 0.024059000000 0.065921000000 0.000000000000 0.000000000000
|
|
-0.069084000000 0.080001000000 -0.116680000000 -0.213301000000 0.000000000000 0.000000000000
|
|
0.159648000000 -0.213805000000 0.437511000000 1.020293000000 0.000000000000 0.000000000000
|
|
0.298154000000 -0.425256000000 0.580763000000 -0.115146000000 0.000000000000 0.000000000000
|
|
0.348099000000 -0.227703000000 -0.690320000000 -1.738221000000 0.000000000000 0.000000000000
|
|
0.286749000000 0.396024000000 -0.682531000000 1.749820000000 0.000000000000 0.000000000000
|
|
0.143890000000 0.518878000000 0.645386000000 -0.207340000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.963400000000 0.365100000000 0.138400000000 0.049700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.897000000000 0.286200000000 0.101600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.553200000000 0.193400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:aug-cc-pV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 8 7 5 4 3 2
|
|
17 14 12 5 4 3 2
|
|
|
|
127.886000000000 79.621900000000 47.356000000000 28.984900000000 18.100900000000 11.304900000000 7.061030000000 3.721950000000 1.967620000000 1.220730000000 0.709464000000 0.407667000000 0.230853000000 0.112447000000 0.054099000000 0.025589000000 0.012100000000
|
|
|
|
-0.000279000000 0.000043000000 0.000111000000 0.000000000000 0.000287000000 -0.002756000000 0.000000000000 0.000000000000
|
|
0.002077000000 -0.000406000000 -0.000882000000 -0.000430000000 -0.001925000000 0.014986000000 0.000000000000 0.000000000000
|
|
-0.012799000000 0.003099000000 0.005916000000 0.005736000000 0.010851000000 -0.056516000000 0.000000000000 0.000000000000
|
|
0.075018000000 -0.020929000000 -0.037585000000 -0.048154000000 -0.062992000000 0.197466000000 0.000000000000 0.000000000000
|
|
-0.323842000000 0.097032000000 0.171639000000 0.243905000000 0.283047000000 -0.638354000000 0.000000000000 0.000000000000
|
|
0.742798000000 -0.231527000000 -0.411150000000 -0.608509000000 -0.683500000000 1.398844000000 0.000000000000 0.000000000000
|
|
-0.496361000000 0.159863000000 0.290960000000 0.428232000000 0.475752000000 -1.105719000000 0.000000000000 0.000000000000
|
|
-0.560556000000 0.189650000000 0.326868000000 0.595507000000 0.626364000000 -1.140596000000 0.000000000000 0.000000000000
|
|
-0.014758000000 0.011386000000 0.094557000000 0.129350000000 1.166676000000 -1.004748000000 0.000000000000 0.000000000000
|
|
0.520674000000 -0.212512000000 -0.542469000000 -1.444116000000 -5.148001000000 13.144722000000 0.000000000000 0.000000000000
|
|
0.580016000000 -0.306544000000 -0.791322000000 -1.904206000000 1.135543000000 -22.492564000000 0.000000000000 0.000000000000
|
|
0.243938000000 -0.240918000000 -0.419027000000 3.278085000000 8.357362000000 15.858845000000 0.000000000000 0.000000000000
|
|
0.033616000000 0.038860000000 1.653250000000 1.405675000000 -9.138010000000 -1.412732000000 0.000000000000 0.000000000000
|
|
0.000325000000 0.462858000000 0.898983000000 -3.337911000000 2.039693000000 -6.849445000000 0.000000000000 0.000000000000
|
|
-0.002170000000 0.575237000000 -1.128031000000 0.421185000000 2.670970000000 6.699990000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
43.086400000000 26.216200000000 16.374700000000 10.228700000000 6.388560000000 3.882000000000 1.540220000000 0.863544000000 0.468476000000 0.243351000000 0.112667000000 0.051467000000 0.023055000000 0.010300000000
|
|
|
|
-0.000449000000 0.000083000000 0.000077000000 0.000067000000 0.000368000000 -0.016057000000 0.000000000000 0.000000000000
|
|
0.006305000000 -0.001537000000 -0.002060000000 -0.003270000000 -0.006688000000 0.083587000000 0.000000000000 0.000000000000
|
|
-0.048197000000 0.013164000000 0.019186000000 0.033463000000 0.059106000000 -0.186478000000 0.000000000000 0.000000000000
|
|
0.185886000000 -0.053287000000 -0.079342000000 -0.142968000000 -0.249669000000 0.174999000000 0.000000000000 0.000000000000
|
|
-0.223050000000 0.066150000000 0.098525000000 0.181339000000 0.331262000000 -0.249220000000 0.000000000000 0.000000000000
|
|
-0.162114000000 0.047865000000 0.074228000000 0.140705000000 0.247602000000 1.092038000000 0.000000000000 0.000000000000
|
|
0.278419000000 -0.090043000000 -0.141236000000 -0.290592000000 -0.973718000000 -4.322540000000 0.000000000000 0.000000000000
|
|
0.467279000000 -0.175889000000 -0.263431000000 -0.831434000000 -1.421320000000 5.094114000000 0.000000000000 0.000000000000
|
|
0.338531000000 -0.162512000000 -0.292447000000 0.137848000000 3.794063000000 -0.763339000000 0.000000000000 0.000000000000
|
|
0.103488000000 0.066139000000 0.276378000000 1.601533000000 -1.937543000000 -3.172395000000 0.000000000000 0.000000000000
|
|
0.010606000000 0.419378000000 0.716941000000 -0.529711000000 -0.895552000000 3.703606000000 0.000000000000 0.000000000000
|
|
0.000863000000 0.507632000000 0.234751000000 -0.683916000000 1.172380000000 -1.902151000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.555300000000 15.254100000000 8.050700000000 4.485820000000 1.469900000000 0.834940000000 0.463994000000 0.248918000000 0.128916000000 0.064425000000 0.030269000000 0.014200000000
|
|
|
|
0.000065000000 -0.000016000000 0.000176000000 0.000238000000 -0.000706000000 0.000000000000 0.000000000000
|
|
-0.001007000000 0.000752000000 -0.000227000000 -0.000299000000 0.002916000000 0.000000000000 0.000000000000
|
|
0.015394000000 -0.016665000000 -0.020298000000 -0.028033000000 0.039536000000 0.000000000000 0.000000000000
|
|
-0.068714000000 0.080289000000 0.116278000000 0.164714000000 -0.290084000000 0.000000000000 0.000000000000
|
|
0.123091000000 -0.164450000000 -0.327160000000 -0.624718000000 2.092772000000 0.000000000000 0.000000000000
|
|
0.226378000000 -0.321639000000 -0.576658000000 -0.785768000000 -1.979975000000 0.000000000000 0.000000000000
|
|
0.292673000000 -0.338887000000 0.087695000000 1.788072000000 -1.105063000000 0.000000000000 0.000000000000
|
|
0.292150000000 0.056571000000 0.915131000000 -0.045951000000 3.075632000000 0.000000000000 0.000000000000
|
|
0.216218000000 0.463863000000 0.129461000000 -1.439240000000 -2.082177000000 0.000000000000 0.000000000000
|
|
0.096886000000 0.402644000000 -0.637231000000 0.596567000000 0.065774000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.204500000000 0.536100000000 0.238600000000 0.106200000000 0.038600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.323400000000 0.516300000000 0.201500000000 0.072500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.977900000000 0.350300000000 0.124900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.649600000000 0.233100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
29.867000000000 18.720300000000 11.753300000000 4.570890000000 1.290300000000 0.947840000000 0.434038000000 0.105031000000 0.038948000000 0.014400000000
|
|
|
|
0.000000000000 0.028725000000 0.032472000000 -0.009132000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.198581000000 -0.172355000000 0.063017000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.448288000000 0.334184000000 -0.143748000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.798396000000 -0.572558000000 0.270536000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.886104000000 1.365261000000 -0.401597000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.413694000000 -0.603225000000 -0.319567000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.012146000000 -1.731573000000 0.665105000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.365240000000 4.754400000000 2.995950000000 1.888100000000 0.994123000000 0.419600000000 0.118239000000 0.040101000000 0.013600000000
|
|
|
|
0.000000000000 0.179682000000 -0.050878000000 -0.069767000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.521100000000 0.149550000000 0.201655000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.191104000000 -0.050754000000 -0.048290000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.646455000000 -0.248379000000 -0.424720000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.424040000000 -0.147801000000 -0.127572000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.042560000000 0.541539000000 0.941543000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.561600000000 4.740870000000 1.185800000000 1.169750000000 0.479310000000 0.183704000000 0.064409000000 0.022600000000
|
|
|
|
0.000000000000 -0.020584000000 0.017869000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.078024000000 -0.066136000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.354400000000 0.255458000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.515594000000 0.445492000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.420761000000 0.402967000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.084500000000 0.373500000000 0.128600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ta:aug-cc-pwCVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 7 4 3
|
|
13 12 11 4 3
|
|
|
|
27.123600000000 16.969500000000 10.622800000000 6.644930000000 3.594800000000 1.395900000000 1.050440000000 0.873500000000 0.492835000000 0.148736000000 0.072228000000 0.030997000000 0.013300000000
|
|
|
|
0.000000000000 0.000000000000 0.031053000000 -0.003694000000 -0.009038000000 0.019939000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.256246000000 0.074199000000 0.077620000000 -0.011983000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.753704000000 -0.266732000000 -0.235116000000 -0.126319000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.622181000000 0.163874000000 0.198568000000 -0.107252000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.470936000000 0.454291000000 0.164353000000 1.085815000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.795744000000 -1.038769000000 -0.336773000000 -3.369812000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.532076000000 -0.284023000000 -0.394846000000 3.216407000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.035952000000 2.463173000000 0.223004000000 0.328436000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.013044000000 -1.172465000000 0.688639000000 -2.786158000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.527300000000 9.725930000000 5.238030000000 1.711800000000 1.227020000000 0.669200000000 0.605381000000 0.296314000000 0.130511000000 0.057116000000 0.024679000000 0.010700000000
|
|
|
|
0.000000000000 0.000000000000 -0.024784000000 0.010047000000 0.020668000000 0.006818000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.141271000000 -0.060151000000 -0.117783000000 -0.040294000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.327328000000 0.145277000000 0.283287000000 0.096659000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.483439000000 -0.244829000000 -0.645177000000 -0.163371000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.483952000000 -0.363717000000 -0.669848000000 -0.214218000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.181262000000 0.065064000000 1.695286000000 -0.023254000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.018356000000 0.763942000000 -0.051313000000 0.381455000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001401000000 0.323732000000 -0.898572000000 0.552439000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.191700000000 7.616130000000 4.759540000000 2.187700000000 1.275900000000 0.628500000000 0.592946000000 0.264287000000 0.112495000000 0.044780000000 0.017800000000
|
|
|
|
0.000000000000 0.000000000000 -0.001756000000 -0.003480000000 0.001468000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.022909000000 0.040819000000 -0.024810000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.071590000000 -0.131487000000 0.082961000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.199775000000 0.587811000000 -0.272571000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.362873000000 0.402498000000 -0.489072000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.384630000000 -1.168584000000 -0.001635000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.250411000000 0.160741000000 0.645382000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.354600000000 0.614200000000 0.208600000000 0.070800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.425000000000 0.478000000000 0.160400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ta:aug-cc-pwCVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 4 3
|
|
17 14 13 5 4 3
|
|
|
|
73.781300000000 46.058500000000 28.772900000000 17.969700000000 11.226300000000 7.003320000000 3.633410000000 1.910470000000 1.132510000000 0.637115000000 0.623700000000 0.390200000000 0.343012000000 0.130426000000 0.059724000000 0.027223000000 0.012400000000
|
|
|
|
0.000000000000 0.001084000000 0.000000000000 0.000988000000 -0.000213000000 0.000914000000 -0.013709000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.010688000000 0.000000000000 -0.003378000000 0.002559000000 -0.001879000000 0.081945000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.070238000000 0.000000000000 -0.009638000000 -0.019398000000 -0.024277000000 -0.281923000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.318800000000 0.000000000000 0.113385000000 0.094943000000 0.194808000000 0.759478000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.750417000000 0.000000000000 -0.323042000000 -0.232705000000 -0.540009000000 -1.478647000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.523720000000 0.000000000000 0.197373000000 0.166998000000 0.365002000000 1.426519000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.560569000000 0.000000000000 0.472113000000 0.192781000000 0.712713000000 -0.564173000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.041788000000 0.000000000000 -0.241103000000 -0.015081000000 -0.153729000000 3.416595000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.589184000000 0.000000000000 -0.126790000000 -0.234986000000 -1.516717000000 -10.151349000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.566400000000 0.000000000000 -1.590628000000 -0.348700000000 -1.526762000000 10.477523000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.178811000000 0.000000000000 1.158990000000 -0.164702000000 4.552391000000 -3.172680000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.006942000000 0.000000000000 1.737759000000 0.403367000000 -2.730824000000 -3.362921000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.003468000000 0.000000000000 -1.191778000000 0.638668000000 -0.429594000000 5.132054000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.913600000000 17.453000000000 10.918000000000 5.030080000000 1.668200000000 1.271750000000 1.042000000000 0.651941000000 0.339356000000 0.177536000000 0.086388000000 0.041646000000 0.019731000000 0.009300000000
|
|
|
|
0.000000000000 0.000000000000 0.004061000000 -0.001450000000 0.007718000000 -0.003420000000 -0.000988000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.035863000000 0.014369000000 -0.055640000000 0.029057000000 0.009612000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.119934000000 -0.050946000000 0.174750000000 -0.097545000000 -0.033836000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.303645000000 0.135946000000 -0.476737000000 0.260385000000 0.089879000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.444567000000 -0.228298000000 1.928479000000 -0.564360000000 -0.149674000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.475010000000 -0.323398000000 -1.168744000000 -0.774252000000 -0.200763000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.211918000000 -0.109186000000 -2.242262000000 1.232360000000 -0.081965000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.036190000000 0.531307000000 3.081060000000 0.795521000000 0.200106000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.005455000000 0.569013000000 -0.786663000000 -0.925799000000 0.466124000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000194000000 0.105673000000 -0.543660000000 -0.336050000000 0.410063000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.239900000000 13.121200000000 7.941030000000 4.578910000000 2.430400000000 1.372860000000 0.808100000000 0.700600000000 0.347221000000 0.166986000000 0.077568000000 0.034058000000 0.015000000000
|
|
|
|
0.000000000000 0.000000000000 0.000026000000 -0.000061000000 0.000604000000 0.000005000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001481000000 -0.000451000000 -0.011338000000 0.001059000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.017809000000 0.024059000000 0.065921000000 -0.018810000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.069084000000 -0.116680000000 -0.213301000000 0.080001000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.159648000000 0.437511000000 1.020293000000 -0.213805000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.298154000000 0.580763000000 -0.115146000000 -0.425256000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.348099000000 -0.690320000000 -1.738221000000 -0.227703000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.286749000000 -0.682531000000 1.749820000000 0.396024000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.143890000000 0.645386000000 -0.207340000000 0.518878000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.566300000000 0.776900000000 0.385300000000 0.138400000000 0.049700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.809400000000 0.805900000000 0.286200000000 0.101600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.582800000000 0.553200000000 0.193400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ta:aug-cc-pwCV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 10 9 6 5 4 3
|
|
19 16 14 6 5 4 3
|
|
|
|
127.886000000000 79.621900000000 47.356000000000 28.984900000000 18.100900000000 11.304900000000 7.061030000000 4.760000000000 3.721950000000 2.800000000000 1.967620000000 1.220730000000 0.709464000000 0.407667000000 0.230853000000 0.112447000000 0.054099000000 0.025589000000 0.012100000000
|
|
|
|
0.000000000000 0.000000000000 -0.000279000000 0.000111000000 0.000000000000 0.000043000000 0.000287000000 -0.002756000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002077000000 -0.000882000000 -0.000430000000 -0.000406000000 -0.001925000000 0.014986000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.012799000000 0.005916000000 0.005736000000 0.003099000000 0.010851000000 -0.056516000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.075018000000 -0.037585000000 -0.048154000000 -0.020929000000 -0.062992000000 0.197466000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.323842000000 0.171639000000 0.243905000000 0.097032000000 0.283047000000 -0.638354000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.742798000000 -0.411150000000 -0.608509000000 -0.231527000000 -0.683500000000 1.398844000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.496361000000 0.290960000000 0.428232000000 0.159863000000 0.475752000000 -1.105719000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.560556000000 0.326868000000 0.595507000000 0.189650000000 0.626364000000 -1.140596000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.014758000000 0.094557000000 0.129350000000 0.011386000000 1.166676000000 -1.004748000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.520674000000 -0.542469000000 -1.444116000000 -0.212512000000 -5.148001000000 13.144722000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.580016000000 -0.791322000000 -1.904206000000 -0.306544000000 1.135543000000 -22.492564000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.243938000000 -0.419027000000 3.278085000000 -0.240918000000 8.357362000000 15.858845000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.033616000000 1.653250000000 1.405675000000 0.038860000000 -9.138010000000 -1.412732000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000325000000 0.898983000000 -3.337911000000 0.462858000000 2.039693000000 -6.849445000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.002170000000 -1.128031000000 0.421185000000 0.575237000000 2.670970000000 6.699990000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
43.086400000000 26.216200000000 16.374700000000 10.228700000000 6.388560000000 4.407600000000 3.882000000000 2.755700000000 1.540220000000 0.863544000000 0.468476000000 0.243351000000 0.112667000000 0.051467000000 0.023055000000 0.010300000000
|
|
|
|
0.000000000000 0.000000000000 -0.000449000000 0.000077000000 0.000067000000 0.000368000000 0.000083000000 -0.016057000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.006305000000 -0.002060000000 -0.003270000000 -0.006688000000 -0.001537000000 0.083587000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.048197000000 0.019186000000 0.033463000000 0.059106000000 0.013164000000 -0.186478000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.185886000000 -0.079342000000 -0.142968000000 -0.249669000000 -0.053287000000 0.174999000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.223050000000 0.098525000000 0.181339000000 0.331262000000 0.066150000000 -0.249220000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.162114000000 0.074228000000 0.140705000000 0.247602000000 0.047865000000 1.092038000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.278419000000 -0.141236000000 -0.290592000000 -0.973718000000 -0.090043000000 -4.322540000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.467279000000 -0.263431000000 -0.831434000000 -1.421320000000 -0.175889000000 5.094114000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.338531000000 -0.292447000000 0.137848000000 3.794063000000 -0.162512000000 -0.763339000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.103488000000 0.276378000000 1.601533000000 -1.937543000000 0.066139000000 -3.172395000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.010606000000 0.716941000000 -0.529711000000 -0.895552000000 0.419378000000 3.703606000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000863000000 0.234751000000 -0.683916000000 1.172380000000 0.507632000000 -1.902151000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.555300000000 15.254100000000 8.050700000000 4.485820000000 3.553400000000 2.222000000000 1.469900000000 0.834940000000 0.463994000000 0.248918000000 0.128916000000 0.064425000000 0.030269000000 0.014200000000
|
|
|
|
0.000000000000 0.000000000000 0.000065000000 0.000238000000 0.000176000000 -0.000706000000 -0.000016000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001007000000 -0.000299000000 -0.000227000000 0.002916000000 0.000752000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015394000000 -0.028033000000 -0.020298000000 0.039536000000 -0.016665000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.068714000000 0.164714000000 0.116278000000 -0.290084000000 0.080289000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.123091000000 -0.624718000000 -0.327160000000 2.092772000000 -0.164450000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.226378000000 -0.785768000000 -0.576658000000 -1.979975000000 -0.321639000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.292673000000 1.788072000000 0.087695000000 -1.105063000000 -0.338887000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.292150000000 -0.045951000000 0.915131000000 3.075632000000 0.056571000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.216218000000 -1.439240000000 0.129461000000 -2.082177000000 0.463863000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.096886000000 0.596567000000 -0.637231000000 0.065774000000 0.402644000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.903800000000 1.019500000000 0.545900000000 0.292300000000 0.106200000000 0.038600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.151600000000 1.097200000000 0.559600000000 0.201500000000 0.072500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.002500000000 0.982400000000 0.350300000000 0.124900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.810200000000 0.649600000000 0.233100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ta:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 3 2
|
|
7 6 5
|
|
|
|
14.400000000000 12.000000000000 5.070147730200 0.860333564870 0.371589388940 0.107453362540 0.039142776556
|
|
|
|
0.993432967450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.651007797500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.418872000000 5.698410000000 1.177721196000 0.544785335550 0.223092701170 0.043100000000
|
|
|
|
0.269796951520 0.000000000000 0.000000000000
|
|
-0.469688744490 0.000000000000 0.000000000000
|
|
0.509051001550 0.000000000000 0.000000000000
|
|
0.522981611370 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.973879627800 1.452888481300 0.610429085440 0.242162765100 0.087909318337
|
|
|
|
-0.052799310714 0.000000000000
|
|
0.185583194710 0.000000000000
|
|
0.429590716310 0.000000000000
|
|
0.434972282315 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 2 1
|
|
7 6 5 1
|
|
|
|
14.400000000000 12.000000000000 5.070147730200 0.860333564870 0.371589388940 0.107453362540 0.039142776556
|
|
|
|
0.993432967450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.651007797500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.418872000000 5.698410000000 1.177721196000 0.544785335550 0.223092701170 0.043100000000
|
|
|
|
0.269796951520 0.000000000000 0.000000000000
|
|
-0.469688744490 0.000000000000 0.000000000000
|
|
0.509051001550 0.000000000000 0.000000000000
|
|
0.522981611370 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.973879627800 1.452888481300 0.610429085440 0.242162765100 0.087909318337
|
|
|
|
-0.052799310714 0.000000000000
|
|
0.185583194710 0.000000000000
|
|
0.429590716310 0.000000000000
|
|
0.434972282315 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.373860000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
9 7 5 1
|
|
|
|
24.473650944000 18.721372549000 11.500000000000 10.350000000000 3.843618008900 1.020226601600 0.467747818690 0.103231866700 0.038674461203
|
|
|
|
0.205903224880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.746707955140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.407136389700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.817548760900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.000000000000 12.008186536000 5.027876058300 1.193712418400 0.578897070530 0.272251988010 0.065000000000
|
|
|
|
-0.032577305616 0.000000000000 0.000000000000 0.000000000000
|
|
0.103362873650 0.000000000000 0.000000000000 0.000000000000
|
|
-0.285265216960 0.000000000000 0.000000000000 0.000000000000
|
|
0.517901411550 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.973879627800 1.452888481300 0.610429085440 0.242162765100 0.087909318337
|
|
|
|
-0.052799310714 0.000000000000 0.000000000000
|
|
0.185583194710 0.000000000000 0.000000000000
|
|
0.429590716310 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.373860000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
9 7 5 2 1
|
|
|
|
24.473650944000 18.721372549000 11.500000000000 10.350000000000 3.843618008900 1.020226601600 0.467747818690 0.103231866700 0.038674461203
|
|
|
|
0.205903224880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.746707955140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.407136389700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.817548760900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.000000000000 12.008186536000 5.027876058300 1.193712418400 0.578897070530 0.272251988010 0.065000000000
|
|
|
|
-0.032577305616 0.000000000000 0.000000000000 0.000000000000
|
|
0.103362873650 0.000000000000 0.000000000000 0.000000000000
|
|
-0.285265216960 0.000000000000 0.000000000000 0.000000000000
|
|
0.517901411550 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.973879627800 1.452888481300 0.610429085440 0.242162765100 0.087909318337
|
|
|
|
-0.052799310714 0.000000000000 0.000000000000
|
|
0.185583194710 0.000000000000 0.000000000000
|
|
0.429590716310 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.670660000000 0.210310000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.401650000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 6 3 1
|
|
|
|
24.473650944000 18.721372549000 11.500000000000 10.350000000000 3.812541461500 1.050743063000 0.497322757550 0.156026509700 0.075056442354 0.031632668803
|
|
|
|
0.205375158180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.744774456800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.406777100100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.822240033500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.000000000000 12.008186536000 5.027876058300 1.193712418400 0.578897070530 0.272251988010 0.100000000000 0.041700000000
|
|
|
|
-0.032577305616 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.103362873650 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.285265216960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.517901411550 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.141976295200 5.769686917100 1.219948394100 0.523660342460 0.213848087670 0.080254256735
|
|
|
|
0.088606814221 0.000000000000 0.000000000000 0.000000000000
|
|
-0.171569622210 0.000000000000 0.000000000000 0.000000000000
|
|
0.535476935050 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.950700000000 0.373860000000 0.147020000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.401650000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 2
|
|
10 8 6 3 2
|
|
|
|
24.473650944000 18.721372549000 11.500000000000 10.350000000000 3.812541461500 1.050743063000 0.497322757550 0.156026509700 0.075056442354 0.031632668803
|
|
|
|
0.205375158180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.744774456800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.406777100100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.822240033500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.000000000000 12.008186536000 5.027876058300 1.193712418400 0.578897070530 0.272251988010 0.100000000000 0.041700000000
|
|
|
|
-0.032577305616 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.103362873650 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.285265216960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.517901411550 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.141976295200 5.769686917100 1.219948394100 0.523660342460 0.213848087670 0.080254256735
|
|
|
|
0.088606814221 0.000000000000 0.000000000000 0.000000000000
|
|
-0.171569622210 0.000000000000 0.000000000000 0.000000000000
|
|
0.535476935050 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.950700000000 0.373860000000 0.147020000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.657770000000 0.243140000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
7 7 5 1
|
|
|
|
14.400000000000 12.000000000000 5.070147730200 0.860333564870 0.371589388940 0.107453362540 0.039142776556
|
|
|
|
0.993432967450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.651007797500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.418872000000 5.698410000000 1.177721196000 0.544785335550 0.223092701170 0.043100000000 0.098100000000
|
|
|
|
0.269796951520 0.000000000000 0.000000000000 0.000000000000
|
|
-0.469688744490 0.000000000000 0.000000000000 0.000000000000
|
|
0.509051001550 0.000000000000 0.000000000000 0.000000000000
|
|
0.522981611370 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.973879627800 1.452888481300 0.610429085440 0.242162765100 0.087909318337
|
|
|
|
-0.052799310714 0.000000000000
|
|
0.185583194710 0.000000000000
|
|
0.429590716310 0.000000000000
|
|
0.434972282315 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.373860000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 1
|
|
9 8 5 1
|
|
|
|
24.473650944000 18.721372549000 11.500000000000 10.350000000000 3.843618008900 1.020226601600 0.467747818690 0.103231866700 0.038674461203
|
|
|
|
0.205903224880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.746707955140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.407136389700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.817548760900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.000000000000 12.008186536000 5.027876058300 1.193712418400 0.578897070530 0.272251988010 0.065000000000 0.027701105074
|
|
|
|
-0.032577305616 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.103362873650 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.285265216960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.517901411550 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.973879627800 1.452888481300 0.610429085440 0.242162765100 0.087909318337
|
|
|
|
-0.052799310714 0.000000000000 0.000000000000
|
|
0.185583194710 0.000000000000 0.000000000000
|
|
0.429590716310 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.373860000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 3 2 1
|
|
9 8 5 2 1
|
|
|
|
24.473650944000 18.721372549000 11.500000000000 10.350000000000 3.843618008900 1.020226601600 0.467747818690 0.103231866700 0.038674461203
|
|
|
|
0.205903224880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.746707955140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.407136389700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.817548760900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.000000000000 12.008186536000 5.027876058300 1.193712418400 0.578897070530 0.272251988010 0.065000000000 0.027701105074
|
|
|
|
-0.032577305616 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.103362873650 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.285265216960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.517901411550 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.973879627800 1.452888481300 0.610429085440 0.242162765100 0.087909318337
|
|
|
|
-0.052799310714 0.000000000000 0.000000000000
|
|
0.185583194710 0.000000000000 0.000000000000
|
|
0.429590716310 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.670660000000 0.210310000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.401650000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 3 1
|
|
10 9 6 3 1
|
|
|
|
24.473650944000 18.721372549000 11.500000000000 10.350000000000 3.812541461500 1.050743063000 0.497322757550 0.156026509700 0.075056442354 0.031632668803
|
|
|
|
0.205375158180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.744774456800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.406777100100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.822240033500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.000000000000 12.008186536000 5.027876058300 1.193712418400 0.578897070530 0.272251988010 0.100000000000 0.041700000000 0.020413673674
|
|
|
|
-0.032577305616 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.103362873650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.285265216960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.517901411550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.141976295200 5.769686917100 1.219948394100 0.523660342460 0.213848087670 0.080254256735
|
|
|
|
0.088606814221 0.000000000000 0.000000000000 0.000000000000
|
|
-0.171569622210 0.000000000000 0.000000000000 0.000000000000
|
|
0.535476935050 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.950700000000 0.373860000000 0.147020000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.401650000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 3 2
|
|
10 9 6 3 2
|
|
|
|
24.473650944000 18.721372549000 11.500000000000 10.350000000000 3.812541461500 1.050743063000 0.497322757550 0.156026509700 0.075056442354 0.031632668803
|
|
|
|
0.205375158180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.744774456800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.406777100100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.822240033500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.000000000000 12.008186536000 5.027876058300 1.193712418400 0.578897070530 0.272251988010 0.100000000000 0.041700000000 0.020413673674
|
|
|
|
-0.032577305616 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.103362873650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.285265216960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.517901411550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.141976295200 5.769686917100 1.219948394100 0.523660342460 0.213848087670 0.080254256735
|
|
|
|
0.088606814221 0.000000000000 0.000000000000 0.000000000000
|
|
-0.171569622210 0.000000000000 0.000000000000 0.000000000000
|
|
0.535476935050 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.950700000000 0.373860000000 0.147020000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.657770000000 0.243140000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
5 6 3
|
|
|
|
2.044000000000 1.267000000000 0.415700000000 0.167100000000 0.048200000000
|
|
|
|
-1.310477900000 1.189731500000 0.000000000000
|
|
1.657992500000 -1.665046200000 0.000000000000
|
|
0.484833700000 -1.056333500000 0.000000000000
|
|
0.000000000000 1.184065200000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.565000000000 1.229000000000 0.424400000000 0.436000000000 0.084000000000 0.028000000000
|
|
|
|
-0.291723800000 0.000000000000 0.000000000000
|
|
0.757064900000 0.000000000000 0.000000000000
|
|
0.524008100000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.151301400000 0.000000000000
|
|
0.000000000000 1.061312300000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.894800000000 0.298900000000 0.093500000000
|
|
|
|
0.473107200000 0.000000000000
|
|
0.639920000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 6 3 2
|
|
8 7 6 5 4
|
|
|
|
4.819053360000 3.252725950000 2.240918650000 1.247015900000 0.518042380000 0.335780500000 0.171426400000 0.085353560000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.785545620000 3.602250410000 2.358108320000 1.154686630000 0.504288730000 0.304317960000 0.095029470000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.417327200000 2.278218130000 1.140229640000 0.523253760000 0.337827730000 0.140086300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.363923470000 1.910398150000 0.929829290000 0.469723450000 0.181612660000
|
|
|
|
-0.486534210000 0.000000000000 0.000000000000
|
|
2.124597300000 0.000000000000 0.000000000000
|
|
0.863351000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.657618940000 1.030012520000 0.439300920000 0.224362470000
|
|
|
|
1.545944430000 0.000000000000
|
|
1.888462890000 0.000000000000
|
|
-0.055830570000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 7 5 3 1
|
|
8 8 7 5 3 1
|
|
|
|
4.608450000000 3.217710000000 2.087650000000 1.532720000000 0.596228000000 0.373236000000 0.120768000000 0.038637900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.413600000000 4.554280000000 3.336280000000 1.760640000000 0.880820000000 0.209987000000 0.144727000000 0.049644700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.525520000000 4.523750000000 2.641150000000 1.179630000000 0.726413000000 0.224363000000 0.135997000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.932890000000 1.964000000000 0.964079000000 0.333080000000 0.154108000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.530950000000 0.821254000000 0.194886000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.721713000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 7 5 3 2
|
|
8 8 7 5 3 2
|
|
|
|
4.608450000000 3.217710000000 2.087650000000 1.532720000000 0.596228000000 0.373236000000 0.149784000000 0.035705300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.821890000000 3.902130000000 2.750470000000 1.823220000000 0.873784000000 0.427616000000 0.224276000000 0.098935600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.522230000000 4.403130000000 2.292090000000 1.198350000000 0.643839000000 0.235906000000 0.117734000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.115650000000 1.921540000000 1.019480000000 0.497597000000 0.187276000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.393930000000 0.557286000000 0.223158000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.083360000000 0.552796000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 8 7 5 4 3 1
|
|
8 8 7 5 4 3 1
|
|
|
|
5.335350000000 3.168960000000 1.966020000000 1.347320000000 0.596228000000 0.335902000000 0.139227000000 0.079209700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.501990000000 4.805830000000 2.897940000000 1.701440000000 0.876937000000 0.440178000000 0.234328000000 0.095097900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.853940000000 4.497450000000 2.203920000000 1.050410000000 0.679990000000 0.211311000000 0.165047000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.041170000000 1.803200000000 0.885286000000 0.437534000000 0.199302000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.497330000000 0.816112000000 0.327628000000 0.188549000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.308280000000 0.659013000000 0.371808000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.716067000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
4.007900000000 3.271790000000 2.418070000000 1.145180000000 0.539685000000 0.281342000000 0.163388000000 0.071832500000 0.037951000000 0.019915100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.300680000000 4.207120000000 2.824130000000 1.521080000000 0.806069000000 0.417590000000 0.162870000000 0.061391500000 0.027612000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.997180000000 4.196870000000 2.742880000000 1.188650000000 0.795478000000 0.327524000000 0.159510000000 0.064709800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.824740000000 2.209070000000 1.194570000000 0.727921000000 0.400656000000 0.193980000000 0.082110600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.101920000000 1.836970000000 0.932426000000 0.396829000000 0.190405000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.570600000000 1.363470000000 0.616461000000 0.292809000000 0.150952000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.135940000000 0.415338000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 3 1
|
|
9 9 8 5 3 1
|
|
|
|
4.608450000000 3.217710000000 2.087650000000 1.532720000000 0.596228000000 0.373236000000 0.120768000000 0.038637900000 0.022620000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.413600000000 4.554280000000 3.336280000000 1.760640000000 0.880820000000 0.209987000000 0.144727000000 0.049644700000 0.025752800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.525520000000 4.523750000000 2.641150000000 1.179630000000 0.726413000000 0.224363000000 0.135997000000 0.033839800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.932890000000 1.964000000000 0.964079000000 0.333080000000 0.154108000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.530950000000 0.821254000000 0.194886000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.721713000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 3 2
|
|
9 9 8 5 3 2
|
|
|
|
4.608450000000 3.217710000000 2.087650000000 1.532720000000 0.596228000000 0.373236000000 0.149784000000 0.035705300000 0.002153520000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.821890000000 3.902130000000 2.750470000000 1.823220000000 0.873784000000 0.427616000000 0.224276000000 0.098935600000 0.077944600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.522230000000 4.403130000000 2.292090000000 1.198350000000 0.643839000000 0.235906000000 0.117734000000 0.074532000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.115650000000 1.921540000000 1.019480000000 0.497597000000 0.187276000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.393930000000 0.557286000000 0.223158000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.083360000000 0.552796000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 9 8 5 4 3 1
|
|
9 9 8 5 4 3 1
|
|
|
|
5.335350000000 3.168960000000 1.966020000000 1.347320000000 0.596228000000 0.335902000000 0.139227000000 0.079209700000 0.002153520000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.501990000000 4.805830000000 2.897940000000 1.701440000000 0.876937000000 0.440178000000 0.234328000000 0.095097900000 0.077944600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.853940000000 4.497450000000 2.203920000000 1.050410000000 0.679990000000 0.211311000000 0.165047000000 0.074532000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.041170000000 1.803200000000 0.885286000000 0.437534000000 0.199302000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.497330000000 0.816112000000 0.327628000000 0.188549000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.308280000000 0.659013000000 0.371808000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.716067000000
|
|
|
|
1.000000000000
|
|
|
|
Ta:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 10 9 7 5 5 2
|
|
11 10 9 7 5 5 2
|
|
|
|
4.007900000000 3.271790000000 2.418070000000 1.145180000000 0.539685000000 0.281342000000 0.163388000000 0.071832500000 0.037951000000 0.019915100000 0.008119720000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.300680000000 4.207120000000 2.824130000000 1.521080000000 0.806069000000 0.417590000000 0.162870000000 0.061391500000 0.027612000000 0.010561900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.997180000000 4.196870000000 2.742880000000 1.188650000000 0.795478000000 0.327524000000 0.159510000000 0.064709800000 0.023321400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.824740000000 2.209070000000 1.194570000000 0.727921000000 0.400656000000 0.193980000000 0.082110600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.101920000000 1.836970000000 0.932426000000 0.396829000000 0.190405000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.570600000000 1.363470000000 0.616461000000 0.292809000000 0.150952000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.135940000000 0.415338000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 9 9 7 4 3 2
|
|
13 12 11 9 5 3 2
|
|
|
|
29.633097600000 18.287475300000 11.285951300000 6.965135500000 4.298601800000 2.652958000000 1.637337900000 1.010532500000 0.623685400000 0.384931500000 0.237576300000 0.146630400000 0.090499300000
|
|
|
|
0.101921729300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.538668693500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.836330078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.126648600000 28.394009000000 15.769365000000 8.758080600000 4.864184800000 2.701573200000 1.500472700000 0.833380400000 0.462872600000 0.257088000000 0.142791800000 0.079309500000
|
|
|
|
0.014526364800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.050093701600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.069234649900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.996236000700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
31.228929000000 17.343573500000 9.632268600000 5.349658800000 2.971187700000 1.650211500000 0.916544600000 0.509062500000 0.282742500000 0.157040900000 0.087223700000
|
|
|
|
0.004764832800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.129305761300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.991593322100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.518277900000 8.766361700000 4.652467700000 2.468888800000 1.246577600000 0.598873800000 0.317810800000 0.160471200000 0.085159600000
|
|
|
|
0.032302230700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046528942200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.998394522900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.342909000000 1.948777700000 0.888418300000 0.408930700000 0.188835300000
|
|
|
|
0.082908374500 0.000000000000 0.000000000000 0.000000000000
|
|
-0.646023755500 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.758801363200 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.859623812400 0.920875610300 0.456012600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.478717288400 0.579321500000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ta:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 5 5 2 3
|
|
11 5 5 3 3
|
|
|
|
22.852713200000 13.713991500000 8.411845000000 5.201192500000 2.954514800000 1.808517500000 1.063833800000 0.545908900000 0.236715300000 0.127373200000 0.074925400000
|
|
|
|
0.000000000000 0.325981300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -2.049075100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 4.877888400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -3.626345300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-2.616503000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 2.173744300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.670858900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.522316900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.195069800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.043471700000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002822800000
|
|
|
|
4.940641200000 1.898829900000 0.719525100000 0.270371800000 0.101313800000
|
|
|
|
0.018601900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.051628900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.048257900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.002173900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.003854800000
|
|
|
|
2.762985100000 1.104937400000 0.465931100000 0.203109600000 0.089548000000
|
|
|
|
0.007024000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.035355100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002839600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.000546800000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000963900000
|
|
|
|
1.116302800000 0.458578800000 0.196055600000
|
|
|
|
-0.013558700000 0.000000000000
|
|
0.011137900000 0.000000000000
|
|
0.000000000000 0.000230300000
|
|
|
|
1.484438700000 0.560350200000 0.211049900000
|
|
|
|
0.015831600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.007663500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002167700000
|
|
|
|
Ta:def2-ECP-60
|
|
Stuttgart-Koeln ECP
|
|
*
|
|
NCORE = 60 LMAX =3
|
|
f-ul
|
|
12.017960940000 2 2.017881110000
|
|
s-ul
|
|
1345.880647030000 2 14.546407700000
|
|
36.766806200000 2 7.273203800000
|
|
-12.017960940000 2 2.017881110000
|
|
p-ul
|
|
378.425301450000 2 9.935565290000
|
|
22.293090860000 2 4.967782430000
|
|
-12.017960940000 2 2.017881110000
|
|
d-ul
|
|
104.883955710000 2 6.347376910000
|
|
8.755848050000 2 3.173688460000
|
|
-12.017960940000 2 2.017881110000
|
|
*
|
|
|
|
Ta:LANL2DZ-ECP-60
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 60 LMAX =4
|
|
g-ul
|
|
-60.000000000000 1 768.226753300000
|
|
-629.712931300000 2 173.594021800000
|
|
-221.175050300000 2 43.704226800000
|
|
-83.476968300000 2 11.618131900000
|
|
-17.837027500000 2 4.031461800000
|
|
-0.816060900000 2 1.090537800000
|
|
s-ul
|
|
3.000000000000 0 365.411155900000
|
|
33.979898500000 1 697.130091500000
|
|
1242.577624400000 2 271.781037900000
|
|
706.166388400000 2 87.307426300000
|
|
276.246456300000 2 22.749233900000
|
|
513.228313200000 2 3.868008200000
|
|
-412.960191600000 2 3.671889100000
|
|
p-ul
|
|
2.000000000000 0 228.210736700000
|
|
61.817416300000 1 62.618546200000
|
|
194.497547900000 2 19.646567000000
|
|
307.834667100000 2 3.365155900000
|
|
-230.634638100000 2 3.149723600000
|
|
d-ul
|
|
3.000000000000 0 151.275555400000
|
|
55.267097800000 1 67.979491100000
|
|
236.295754500000 2 34.747470600000
|
|
134.475507200000 2 11.565642500000
|
|
41.140118300000 2 3.293014800000
|
|
f-ul
|
|
4.000000000000 0 82.836802900000
|
|
50.753376000000 1 38.071987200000
|
|
162.031287700000 2 17.454703400000
|
|
72.061929800000 2 5.678593100000
|
|
6.000989500000 2 1.581404100000
|
|
*
|
|
|
|
Ta:MCDHF-ECP-60
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 60 LMAX =5
|
|
h-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
454.600649000000 2 10.318069000000
|
|
2.837975000000 4 10.540267000000
|
|
-0.814736000000 2 2.574726000000
|
|
p-ul
|
|
96.910783000000 2 8.743342000000
|
|
195.850432000000 2 7.916223000000
|
|
4.812524000000 4 9.275736000000
|
|
6.338512000000 4 8.101675000000
|
|
-0.459173000000 2 2.077127000000
|
|
-0.644586000000 2 2.750372000000
|
|
d-ul
|
|
45.969976000000 2 5.447314000000
|
|
69.638972000000 2 5.212545000000
|
|
0.802933000000 4 5.884358000000
|
|
0.429595000000 4 5.649579000000
|
|
-0.307227000000 2 1.388180000000
|
|
-0.461560000000 2 1.294398000000
|
|
f-ul
|
|
5.757773000000 2 2.161275000000
|
|
7.678167000000 2 2.125939000000
|
|
g-ul
|
|
-5.684066000000 2 3.145920000000
|
|
-7.062313000000 2 3.127942000000
|
|
*
|
|
|