mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
4040 lines
386 KiB
Plaintext
Executable File
4040 lines
386 KiB
Plaintext
Executable File
B:cc-pVDZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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3 2 1
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9 4 1
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4570.000000000000 685.900000000000 156.500000000000 44.470000000000 14.480000000000 5.131000000000 1.898000000000 0.332900000000 0.104300000000
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0.000696000000 -0.000139000000 0.000000000000
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0.005353000000 -0.001097000000 0.000000000000
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0.027134000000 -0.005444000000 0.000000000000
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0.101380000000 -0.021916000000 0.000000000000
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0.272055000000 -0.059751000000 0.000000000000
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0.448403000000 -0.138732000000 0.000000000000
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0.290123000000 -0.131482000000 0.000000000000
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0.014322000000 0.539526000000 0.000000000000
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-0.003486000000 0.580774000000 1.000000000000
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6.001000000000 1.241000000000 0.336400000000 0.095380000000
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0.035481000000 0.000000000000
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0.198072000000 0.000000000000
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0.505230000000 0.000000000000
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0.479499000000 1.000000000000
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0.343000000000
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1.000000000000
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B:cc-pVTZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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4 3 2 1
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10 5 2 1
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5473.000000000000 820.900000000000 186.800000000000 52.830000000000 17.080000000000 5.999000000000 2.208000000000 0.587900000000 0.241500000000 0.086100000000
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0.000555000000 -0.000112000000 0.000000000000 0.000000000000
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0.004291000000 -0.000868000000 0.000000000000 0.000000000000
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0.021949000000 -0.004484000000 0.000000000000 0.000000000000
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0.084441000000 -0.017683000000 0.000000000000 0.000000000000
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0.238557000000 -0.053639000000 0.000000000000 0.000000000000
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0.435072000000 -0.119005000000 0.000000000000 0.000000000000
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0.341955000000 -0.165824000000 0.000000000000 0.000000000000
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0.036856000000 0.120107000000 1.000000000000 0.000000000000
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-0.009545000000 0.595981000000 0.000000000000 0.000000000000
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0.002368000000 0.411021000000 0.000000000000 1.000000000000
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12.050000000000 2.613000000000 0.747500000000 0.238500000000 0.076980000000
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0.013118000000 0.000000000000 0.000000000000
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0.079896000000 0.000000000000 0.000000000000
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0.277275000000 0.000000000000 0.000000000000
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0.504270000000 1.000000000000 0.000000000000
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0.353680000000 0.000000000000 1.000000000000
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0.661000000000 0.199000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.490000000000
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1.000000000000
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B:cc-pVQZ
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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5 4 3 2 1
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12 6 3 2 1
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23870.000000000000 3575.000000000000 812.800000000000 229.700000000000 74.690000000000 26.810000000000 10.320000000000 4.178000000000 1.727000000000 0.470400000000 0.189600000000 0.073940000000
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0.000088000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000
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0.000687000000 -0.000139000000 0.000000000000 0.000000000000 0.000000000000
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0.003600000000 -0.000725000000 0.000000000000 0.000000000000 0.000000000000
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0.014949000000 -0.003063000000 0.000000000000 0.000000000000 0.000000000000
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0.051435000000 -0.010581000000 0.000000000000 0.000000000000 0.000000000000
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0.143302000000 -0.031365000000 0.000000000000 0.000000000000 0.000000000000
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0.300935000000 -0.071012000000 0.000000000000 0.000000000000 0.000000000000
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0.403526000000 -0.132103000000 0.000000000000 0.000000000000 0.000000000000
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0.225340000000 -0.123072000000 0.000000000000 0.000000000000 0.000000000000
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0.015407000000 0.261819000000 1.000000000000 0.000000000000 0.000000000000
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-0.003955000000 0.586662000000 0.000000000000 1.000000000000 0.000000000000
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0.001124000000 0.290494000000 0.000000000000 0.000000000000 1.000000000000
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22.260000000000 5.058000000000 1.487000000000 0.507100000000 0.181200000000 0.064630000000
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0.005095000000 0.000000000000 0.000000000000 0.000000000000
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0.033206000000 0.000000000000 0.000000000000 0.000000000000
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0.132314000000 0.000000000000 0.000000000000 0.000000000000
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0.331818000000 1.000000000000 0.000000000000 0.000000000000
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0.472063000000 0.000000000000 1.000000000000 0.000000000000
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0.257979000000 0.000000000000 0.000000000000 1.000000000000
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1.110000000000 0.402000000000 0.145000000000
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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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0.882000000000 0.311000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.673000000000
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1.000000000000
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B:cc-pV5Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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6 5 4 3 2 1
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14 8 4 3 2 1
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68260.000000000000 10230.000000000000 2328.000000000000 660.400000000000 216.200000000000 78.600000000000 30.980000000000 12.960000000000 5.659000000000 2.556000000000 1.175000000000 0.424900000000 0.171200000000 0.069130000000
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0.000024000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000185000000 -0.000037000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000970000000 -0.000196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.004056000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.014399000000 -0.002923000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.043901000000 -0.009138000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.113057000000 -0.024105000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.233825000000 -0.054755000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.353960000000 -0.096943000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.301547000000 -0.137485000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.087521000000 -0.044565000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002819000000 0.324345000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000043000000 0.570414000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000078000000 0.243444000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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66.440000000000 15.710000000000 4.936000000000 1.770000000000 0.700800000000 0.290100000000 0.121100000000 0.049730000000
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0.000838000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.006409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.028081000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.092152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.224164000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.369915000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.374441000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.139086000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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2.010000000000 0.796000000000 0.316000000000 0.125000000000
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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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1.215000000000 0.525000000000 0.227000000000
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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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1.124000000000 0.461000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.834000000000
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1.000000000000
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B:cc-pV6Z
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Dunning's correlation consistent basis set
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7
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0 1 2 3 4 5 6
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7 6 5 4 3 2 1
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16 10 5 4 3 2 1
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210400.000000 31500.0000000 7169.0000000 2030.0000000 662.5000000
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239.2000000 93.2600000 38.6400000 16.7800000 7.5410000
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3.4820000 1.6180000 0.6270000 0.2934000 0.1310000
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0.0581500
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0.0000058 0.0000000 0.0000000 0.0000000 -0.0000012 0.0000000 0.0000000
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0.0000453 0.0000000 0.0000000 0.0000000 -0.0000092 0.0000000 0.0000000
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0.0002384 0.0000000 0.0000000 0.0000000 -0.0000482 0.0000000 0.0000000
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0.0010057 0.0000000 0.0000000 0.0000000 -0.0002031 0.0000000 0.0000000
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0.0036450 0.0000000 0.0000000 0.0000000 -0.0007392 0.0000000 0.0000000
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0.0117363 0.0000000 0.0000000 0.0000000 -0.0023860 0.0000000 0.0000000
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0.0338070 0.0000000 0.0000000 0.0000000 -0.0069865 0.0000000 0.0000000
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0.0855659 0.0000000 0.0000000 0.0000000 -0.0181159 0.0000000 0.0000000
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0.1826032 0.0000000 0.0000000 0.0000000 -0.0412313 0.0000000 0.0000000
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0.3058376 0.0000000 0.0000000 0.0000000 -0.0778135 0.0000000 0.0000000
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0.3408035 0.0000000 0.0000000 0.0000000 -0.1212318 0.0000000 0.0000000
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0.1753504 1.0000000 0.0000000 0.0000000 -0.1084302 0.0000000 0.0000000
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0.0172183 0.0000000 1.0000000 0.0000000 0.1101651 0.0000000 0.0000000
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-0.0023198 0.0000000 0.0000000 1.0000000 0.4192185 0.0000000 0.0000000
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0.0010175 0.0000000 0.0000000 0.0000000 0.4725292 1.0000000 0.0000000
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-0.0001848 0.0000000 0.0000000 0.0000000 0.1429450 0.0000000 1.0000000
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192.5000000 45.6400000 14.7500000 5.5030000 2.2220000
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0.9590000 0.4314000 0.1969000 0.0903300 0.0406600
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0.0000000 0.0000000 0.0001349 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0011474 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0058479 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0211709 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0626687 0.0000000 0.0000000 0.0000000
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1.0000000 0.0000000 0.1530276 0.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.2779789 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.3588891 1.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.2795015 0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 0.0753265 0.0000000 0.0000000 1.0000000
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2.8860000 1.2670000 0.5560000 0.2440000 0.1070000
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1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
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1.6510000 0.8002000 0.3878000 0.1880000
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1.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 1.0000000
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1.6469000 0.7889000 0.3779000
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1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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1.3120000 0.5806000
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1.0000000 0.0000000
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0.0000000 1.0000000
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0.9847000
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1.0000000
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B:cc-pCVDZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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4 3 1
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10 5 1
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4570.000000000000 685.900000000000 156.500000000000 44.470000000000 14.480000000000 5.131000000000 1.898000000000 0.332900000000 0.104300000000 3.066000000000
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0.000696000000 -0.000139000000 0.000000000000 0.000000000000
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0.005353000000 -0.001097000000 0.000000000000 0.000000000000
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0.027134000000 -0.005444000000 0.000000000000 0.000000000000
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0.101380000000 -0.021916000000 0.000000000000 0.000000000000
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0.272055000000 -0.059751000000 0.000000000000 0.000000000000
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0.448403000000 -0.138732000000 0.000000000000 0.000000000000
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0.290123000000 -0.131482000000 0.000000000000 0.000000000000
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0.014322000000 0.539526000000 0.000000000000 0.000000000000
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-0.003486000000 0.580774000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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6.001000000000 1.241000000000 0.336400000000 0.095380000000 9.940000000000
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0.035481000000 0.000000000000 0.000000000000
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0.198072000000 0.000000000000 0.000000000000
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0.505230000000 0.000000000000 0.000000000000
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0.479499000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.343000000000
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1.000000000000
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B:cc-pCVTZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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6 5 3 1
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12 7 3 1
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5473.000000000000 820.900000000000 186.800000000000 52.830000000000 17.080000000000 5.999000000000 2.208000000000 0.587900000000 0.241500000000 0.086100000000 2.940000000000 8.311000000000
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0.000555000000 -0.000112000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.004291000000 -0.000868000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.021949000000 -0.004484000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.084441000000 -0.017683000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.238557000000 -0.053639000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.435072000000 -0.119005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.341955000000 -0.165824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.036856000000 0.120107000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.009545000000 0.595981000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002368000000 0.411021000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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12.050000000000 2.613000000000 0.747500000000 0.238500000000 0.076980000000 6.016000000000 22.891000000000
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|
0.013118000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.079896000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277275000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.504270000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353680000000 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
|
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|
|
0.661000000000 0.199000000000 13.015000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.490000000000
|
|
|
|
1.000000000000
|
|
|
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B:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 5 3 1
|
|
15 9 5 3 1
|
|
|
|
23870.000000000000 3575.000000000000 812.800000000000 229.700000000000 74.690000000000 26.810000000000 10.320000000000 4.178000000000 1.727000000000 0.470400000000 0.189600000000 0.073940000000 4.864000000000 13.288000000000 36.304000000000
|
|
|
|
0.000088000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000687000000 -0.000139000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003600000000 -0.000725000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014949000000 -0.003063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.051435000000 -0.010581000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.143302000000 -0.031365000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300935000000 -0.071012000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403526000000 -0.132103000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.225340000000 -0.123072000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015407000000 0.261819000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003955000000 0.586662000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001124000000 0.290494000000 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
|
|
|
|
22.260000000000 5.058000000000 1.487000000000 0.507100000000 0.181200000000 0.064630000000 5.489000000000 16.302000000000 48.418000000000
|
|
|
|
0.005095000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132314000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331818000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.472063000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257979000000 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
|
|
|
|
1.110000000000 0.402000000000 0.145000000000 6.640000000000 24.462000000000
|
|
|
|
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
|
|
|
|
0.882000000000 0.311000000000 18.794000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.673000000000
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 7 5 3 1
|
|
18 12 7 5 3 1
|
|
|
|
68260.000000000000 10230.000000000000 2328.000000000000 660.400000000000 216.200000000000 78.600000000000 30.980000000000 12.960000000000 5.659000000000 2.556000000000 1.175000000000 0.424900000000 0.171200000000 0.069130000000 6.411000000000 14.521000000000 32.890000000000 74.496000000000
|
|
|
|
0.000024000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000185000000 -0.000037000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000970000000 -0.000196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004056000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014399000000 -0.002923000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043901000000 -0.009138000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.113057000000 -0.024105000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233825000000 -0.054755000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353960000000 -0.096943000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.301547000000 -0.137485000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087521000000 -0.044565000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002819000000 0.324345000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000043000000 0.570414000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000078000000 0.243444000000 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
|
|
|
|
66.440000000000 15.710000000000 4.936000000000 1.770000000000 0.700800000000 0.290100000000 0.121100000000 0.049730000000 5.172000000000 13.225000000000 33.816000000000 86.467000000000
|
|
|
|
0.000838000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.028081000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.092152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.224164000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369915000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374441000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.139086000000 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
|
|
|
|
2.010000000000 0.796000000000 0.316000000000 0.125000000000 7.066000000000 19.721000000000 55.042000000000
|
|
|
|
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
|
|
|
|
1.215000000000 0.525000000000 0.227000000000 9.994000000000 33.090000000000
|
|
|
|
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
|
|
|
|
1.124000000000 0.461000000000 24.020000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.834000000000
|
|
|
|
1.000000000000
|
|
|
|
B:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
10 5 2
|
|
|
|
4570.000000000000 685.900000000000 156.500000000000 44.470000000000 14.480000000000 5.131000000000 1.898000000000 0.332900000000 0.104300000000 0.031050000000
|
|
|
|
0.000696000000 -0.000139000000 0.000000000000 0.000000000000
|
|
0.005353000000 -0.001097000000 0.000000000000 0.000000000000
|
|
0.027134000000 -0.005444000000 0.000000000000 0.000000000000
|
|
0.101380000000 -0.021916000000 0.000000000000 0.000000000000
|
|
0.272055000000 -0.059751000000 0.000000000000 0.000000000000
|
|
0.448403000000 -0.138732000000 0.000000000000 0.000000000000
|
|
0.290123000000 -0.131482000000 0.000000000000 0.000000000000
|
|
0.014322000000 0.539526000000 0.000000000000 0.000000000000
|
|
-0.003486000000 0.580774000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.001000000000 1.241000000000 0.336400000000 0.095380000000 0.023780000000
|
|
|
|
0.035481000000 0.000000000000 0.000000000000
|
|
0.198072000000 0.000000000000 0.000000000000
|
|
0.505230000000 0.000000000000 0.000000000000
|
|
0.479499000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.343000000000 0.090400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 2
|
|
11 6 3 2
|
|
|
|
5473.000000000000 820.900000000000 186.800000000000 52.830000000000 17.080000000000 5.999000000000 2.208000000000 0.587900000000 0.241500000000 0.086100000000 0.029140000000
|
|
|
|
0.000555000000 -0.000112000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004291000000 -0.000868000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021949000000 -0.004484000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084441000000 -0.017683000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238557000000 -0.053639000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435072000000 -0.119005000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341955000000 -0.165824000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036856000000 0.120107000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.009545000000 0.595981000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002368000000 0.411021000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.050000000000 2.613000000000 0.747500000000 0.238500000000 0.076980000000 0.020960000000
|
|
|
|
0.013118000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079896000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277275000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.504270000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.353680000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.661000000000 0.199000000000 0.060400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.490000000000 0.163000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 3 2
|
|
13 7 4 3 2
|
|
|
|
23870.000000000000 3575.000000000000 812.800000000000 229.700000000000 74.690000000000 26.810000000000 10.320000000000 4.178000000000 1.727000000000 0.470400000000 0.189600000000 0.073940000000 0.027210000000
|
|
|
|
0.000088000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000687000000 -0.000139000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003600000000 -0.000725000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014949000000 -0.003063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.051435000000 -0.010581000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.143302000000 -0.031365000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300935000000 -0.071012000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403526000000 -0.132103000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.225340000000 -0.123072000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015407000000 0.261819000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003955000000 0.586662000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001124000000 0.290494000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
22.260000000000 5.058000000000 1.487000000000 0.507100000000 0.181200000000 0.064630000000 0.018780000000
|
|
|
|
0.005095000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132314000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331818000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.472063000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.257979000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.110000000000 0.402000000000 0.145000000000 0.046600000000
|
|
|
|
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
|
|
|
|
0.882000000000 0.311000000000 0.113000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.673000000000 0.273000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 4 3 2
|
|
15 9 5 4 3 2
|
|
|
|
68260.000000000000 10230.000000000000 2328.000000000000 660.400000000000 216.200000000000 78.600000000000 30.980000000000 12.960000000000 5.659000000000 2.556000000000 1.175000000000 0.424900000000 0.171200000000 0.069130000000 0.026100000000
|
|
|
|
0.000024000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000185000000 -0.000037000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000970000000 -0.000196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004056000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014399000000 -0.002923000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043901000000 -0.009138000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.113057000000 -0.024105000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233825000000 -0.054755000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353960000000 -0.096943000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.301547000000 -0.137485000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087521000000 -0.044565000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002819000000 0.324345000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000043000000 0.570414000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000078000000 0.243444000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
66.440000000000 15.710000000000 4.936000000000 1.770000000000 0.700800000000 0.290100000000 0.121100000000 0.049730000000 0.015700000000
|
|
|
|
0.000838000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.028081000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.092152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.224164000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369915000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374441000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.139086000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.010000000000 0.796000000000 0.316000000000 0.125000000000 0.043100000000
|
|
|
|
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
|
|
|
|
1.215000000000 0.525000000000 0.227000000000 0.084300000000
|
|
|
|
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
|
|
|
|
1.124000000000 0.461000000000 0.202000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.834000000000 0.384000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 2
|
|
17 11 6 5 4 3 2
|
|
|
|
210400.000000000000 31500.000000000000 7169.000000000000 2030.000000000000 662.500000000000 239.200000000000 93.260000000000 38.640000000000 16.780000000000 7.541000000000 3.482000000000 1.618000000000 0.627000000000 0.293400000000 0.131000000000 0.058150000000 0.023000000000
|
|
|
|
0.000005800000 -0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000045300000 -0.000009200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000238400000 -0.000048200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001005700000 -0.000203100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003645000000 -0.000739200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011736300000 -0.002386000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033807000000 -0.006986500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085565900000 -0.018115900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.182603200000 -0.041231300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.305837600000 -0.077813500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.340803500000 -0.121231800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175350400000 -0.108430200000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017218300000 0.110165100000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002319800000 0.419218500000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001017500000 0.472529200000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000184800000 0.142945000000 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
|
|
|
|
192.500000000000 45.640000000000 14.750000000000 5.503000000000 2.222000000000 0.959000000000 0.431400000000 0.196900000000 0.090330000000 0.040660000000 0.013650000000
|
|
|
|
0.000134900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001147400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005847900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021170900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062668700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.153027600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277978900000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.358889100000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279501500000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.075326500000 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
|
|
|
|
2.886000000000 1.267000000000 0.556000000000 0.244000000000 0.107000000000 0.039200000000
|
|
|
|
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
|
|
|
|
1.651000000000 0.800200000000 0.387800000000 0.188000000000 0.073300000000
|
|
|
|
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
|
|
|
|
1.646900000000 0.788900000000 0.377900000000 0.162000000000
|
|
|
|
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
|
|
|
|
1.312000000000 0.580600000000 0.288000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.984700000000 0.500000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 6 2
|
|
|
|
4570.000000000000 685.900000000000 156.500000000000 44.470000000000 14.480000000000 5.131000000000 1.898000000000 0.332900000000 0.104300000000 3.066000000000 0.031050000000
|
|
|
|
0.000696000000 -0.000139000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005353000000 -0.001097000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027134000000 -0.005444000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.101380000000 -0.021916000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.272055000000 -0.059751000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.448403000000 -0.138732000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.290123000000 -0.131482000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014322000000 0.539526000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003486000000 0.580774000000 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
|
|
|
|
6.001000000000 1.241000000000 0.336400000000 0.095380000000 9.940000000000 0.023780000000
|
|
|
|
0.035481000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.198072000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.505230000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.479499000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.343000000000 0.090400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
13 8 4 2
|
|
|
|
5473.000000000000 820.900000000000 186.800000000000 52.830000000000 17.080000000000 5.999000000000 2.208000000000 0.587900000000 0.241500000000 0.086100000000 2.940000000000 8.311000000000 0.029140000000
|
|
|
|
0.000555000000 -0.000112000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004291000000 -0.000868000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021949000000 -0.004484000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084441000000 -0.017683000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238557000000 -0.053639000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435072000000 -0.119005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341955000000 -0.165824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036856000000 0.120107000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.009545000000 0.595981000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002368000000 0.411021000000 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
|
|
|
|
12.050000000000 2.613000000000 0.747500000000 0.238500000000 0.076980000000 6.016000000000 22.891000000000 0.020960000000
|
|
|
|
0.013118000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079896000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277275000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.504270000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353680000000 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
|
|
|
|
0.661000000000 0.199000000000 13.015000000000 0.060400000000
|
|
|
|
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
|
|
|
|
0.490000000000 0.163000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
16 10 6 4 2
|
|
|
|
23870.000000000000 3575.000000000000 812.800000000000 229.700000000000 74.690000000000 26.810000000000 10.320000000000 4.178000000000 1.727000000000 0.470400000000 0.189600000000 0.073940000000 4.864000000000 13.288000000000 36.304000000000 0.027210000000
|
|
|
|
0.000088000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000687000000 -0.000139000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003600000000 -0.000725000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014949000000 -0.003063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.051435000000 -0.010581000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.143302000000 -0.031365000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300935000000 -0.071012000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403526000000 -0.132103000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.225340000000 -0.123072000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015407000000 0.261819000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003955000000 0.586662000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001124000000 0.290494000000 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
|
|
|
|
22.260000000000 5.058000000000 1.487000000000 0.507100000000 0.181200000000 0.064630000000 5.489000000000 16.302000000000 48.418000000000 0.018780000000
|
|
|
|
0.005095000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132314000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331818000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.472063000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257979000000 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
|
|
|
|
1.110000000000 0.402000000000 0.145000000000 6.640000000000 24.462000000000 0.046600000000
|
|
|
|
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
|
|
|
|
0.882000000000 0.311000000000 18.794000000000 0.113000000000
|
|
|
|
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
|
|
|
|
0.673000000000 0.273000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
19 13 8 6 4 2
|
|
|
|
68260.000000000000 10230.000000000000 2328.000000000000 660.400000000000 216.200000000000 78.600000000000 30.980000000000 12.960000000000 5.659000000000 2.556000000000 1.175000000000 0.424900000000 0.171200000000 0.069130000000 6.411000000000 14.521000000000 32.890000000000 74.496000000000 0.026100000000
|
|
|
|
0.000024000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000185000000 -0.000037000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000970000000 -0.000196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004056000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014399000000 -0.002923000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043901000000 -0.009138000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.113057000000 -0.024105000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233825000000 -0.054755000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353960000000 -0.096943000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.301547000000 -0.137485000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087521000000 -0.044565000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002819000000 0.324345000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000043000000 0.570414000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000078000000 0.243444000000 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
|
|
|
|
66.440000000000 15.710000000000 4.936000000000 1.770000000000 0.700800000000 0.290100000000 0.121100000000 0.049730000000 5.172000000000 13.225000000000 33.816000000000 86.467000000000 0.015700000000
|
|
|
|
0.000838000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.028081000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.092152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.224164000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.369915000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374441000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.139086000000 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
|
|
|
|
2.010000000000 0.796000000000 0.316000000000 0.125000000000 7.066000000000 19.721000000000 55.042000000000 0.043100000000
|
|
|
|
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
|
|
|
|
1.215000000000 0.525000000000 0.227000000000 9.994000000000 33.090000000000 0.084300000000
|
|
|
|
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
|
|
|
|
1.124000000000 0.461000000000 24.020000000000 0.202000000000
|
|
|
|
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
|
|
|
|
0.834000000000 0.384000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pwCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 6 2
|
|
|
|
4570.000000000000 685.900000000000 156.500000000000 44.470000000000 14.480000000000 5.131000000000 2.463000000000 1.898000000000 0.332900000000 0.104300000000 0.031050000000
|
|
|
|
0.000696000000 0.000000000000 -0.000139000000 0.000000000000 0.000000000000
|
|
0.005353000000 0.000000000000 -0.001097000000 0.000000000000 0.000000000000
|
|
0.027134000000 0.000000000000 -0.005444000000 0.000000000000 0.000000000000
|
|
0.101380000000 0.000000000000 -0.021916000000 0.000000000000 0.000000000000
|
|
0.272055000000 0.000000000000 -0.059751000000 0.000000000000 0.000000000000
|
|
0.448403000000 0.000000000000 -0.138732000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.290123000000 0.000000000000 -0.131482000000 0.000000000000 0.000000000000
|
|
0.014322000000 0.000000000000 0.539526000000 0.000000000000 0.000000000000
|
|
-0.003486000000 0.000000000000 0.580774000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.001000000000 4.566000000000 1.241000000000 0.336400000000 0.095380000000 0.023780000000
|
|
|
|
0.000000000000 0.035481000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.198072000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.505230000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.479499000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.343000000000 0.090400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
13 8 4 2
|
|
|
|
5473.000000000000 820.900000000000 186.800000000000 52.830000000000 17.080000000000 6.430000000000 5.999000000000 2.454000000000 2.208000000000 0.587900000000 0.241500000000 0.086100000000 0.029140000000
|
|
|
|
0.000000000000 0.000555000000 0.000000000000 0.000000000000 -0.000112000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.004291000000 0.000000000000 0.000000000000 -0.000868000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021949000000 0.000000000000 0.000000000000 -0.004484000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.084441000000 0.000000000000 0.000000000000 -0.017683000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.238557000000 0.000000000000 0.000000000000 -0.053639000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.435072000000 0.000000000000 0.000000000000 -0.119005000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.341955000000 0.000000000000 0.000000000000 -0.165824000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.036856000000 0.000000000000 1.000000000000 0.120107000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.009545000000 0.000000000000 0.000000000000 0.595981000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.002368000000 0.000000000000 0.000000000000 0.411021000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.372000000000 12.050000000000 3.498000000000 2.613000000000 0.747500000000 0.238500000000 0.076980000000 0.020960000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.013118000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.079896000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.277275000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.504270000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.353680000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.029000000000 0.661000000000 0.199000000000 0.060400000000
|
|
|
|
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
|
|
|
|
0.490000000000 0.163000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
16 10 6 4 2
|
|
|
|
23870.000000000000 3575.000000000000 812.800000000000 229.700000000000 74.690000000000 28.788000000000 26.810000000000 10.414000000000 10.320000000000 4.178000000000 3.768000000000 1.727000000000 0.470400000000 0.189600000000 0.073940000000 0.027210000000
|
|
|
|
0.000000000000 0.000000000000 0.000088000000 0.000000000000 0.000000000000 0.000000000000 -0.000018000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000687000000 0.000000000000 0.000000000000 0.000000000000 -0.000139000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003600000000 0.000000000000 0.000000000000 0.000000000000 -0.000725000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.014949000000 0.000000000000 0.000000000000 0.000000000000 -0.003063000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.051435000000 0.000000000000 0.000000000000 0.000000000000 -0.010581000000 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 0.143302000000 0.000000000000 0.000000000000 0.000000000000 -0.031365000000 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 0.300935000000 0.000000000000 0.000000000000 0.000000000000 -0.071012000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.403526000000 0.000000000000 0.000000000000 0.000000000000 -0.132103000000 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 0.225340000000 0.000000000000 0.000000000000 0.000000000000 -0.123072000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015407000000 0.000000000000 1.000000000000 0.000000000000 0.261819000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.003955000000 0.000000000000 0.000000000000 1.000000000000 0.586662000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001124000000 0.000000000000 0.000000000000 0.000000000000 0.290494000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
36.971000000000 22.260000000000 11.925000000000 5.058000000000 3.847000000000 1.487000000000 0.507100000000 0.181200000000 0.064630000000 0.018780000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005095000000 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 0.033206000000 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 0.132314000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.331818000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.472063000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.257979000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.574000000000 3.718000000000 1.110000000000 0.402000000000 0.145000000000 0.046600000000
|
|
|
|
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
|
|
|
|
3.692000000000 0.882000000000 0.311000000000 0.113000000000
|
|
|
|
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
|
|
|
|
0.673000000000 0.273000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pwCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
19 13 8 6 4 2
|
|
|
|
68260.000000000000 10230.000000000000 2328.000000000000 660.400000000000 216.200000000000 78.600000000000 63.419000000000 30.980000000000 28.595000000000 12.960000000000 12.894000000000 5.814000000000 5.659000000000 2.556000000000 1.175000000000 0.424900000000 0.171200000000 0.069130000000 0.026100000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000024000000 0.000000000000 0.000000000000 0.000000000000 -0.000005000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000185000000 0.000000000000 0.000000000000 0.000000000000 -0.000037000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000970000000 0.000000000000 0.000000000000 0.000000000000 -0.000196000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004056000000 0.000000000000 0.000000000000 0.000000000000 -0.000824000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.014399000000 0.000000000000 0.000000000000 0.000000000000 -0.002923000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.043901000000 0.000000000000 0.000000000000 0.000000000000 -0.009138000000 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 0.000000000000 0.000000000000 0.000000000000 0.113057000000 0.000000000000 0.000000000000 0.000000000000 -0.024105000000 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 0.000000000000 0.000000000000 0.233825000000 0.000000000000 0.000000000000 0.000000000000 -0.054755000000 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 0.353960000000 0.000000000000 0.000000000000 0.000000000000 -0.096943000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.301547000000 0.000000000000 0.000000000000 0.000000000000 -0.137485000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.087521000000 1.000000000000 0.000000000000 0.000000000000 -0.044565000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002819000000 0.000000000000 1.000000000000 0.000000000000 0.324345000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000043000000 0.000000000000 0.000000000000 1.000000000000 0.570414000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000078000000 0.000000000000 0.000000000000 0.000000000000 0.243444000000 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
|
|
|
|
68.613000000000 66.440000000000 26.548000000000 15.710000000000 10.272000000000 4.936000000000 3.974000000000 1.770000000000 0.700800000000 0.290100000000 0.121100000000 0.049730000000 0.015700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000838000000 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 0.000000000000 0.000000000000 0.000000000000 0.006409000000 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 0.000000000000 0.000000000000 0.028081000000 0.000000000000 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 0.000000000000 0.092152000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.224164000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.369915000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.374441000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.139086000000 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
|
|
|
|
43.437000000000 14.671000000000 4.955000000000 2.010000000000 0.796000000000 0.316000000000 0.125000000000 0.043100000000
|
|
|
|
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
|
|
|
|
20.450000000000 4.292000000000 1.215000000000 0.525000000000 0.227000000000 0.084300000000
|
|
|
|
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
|
|
|
|
4.388000000000 1.124000000000 0.461000000000 0.202000000000
|
|
|
|
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
|
|
|
|
0.834000000000 0.384000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 5 2
|
|
11 6 2
|
|
|
|
5473.000000000000 820.900000000000 186.800000000000 52.830000000000 17.080000000000 5.999000000000 2.208000000000 0.241500000000 0.587900000000 0.086100000000 0.029140000000
|
|
|
|
0.000555000000 -0.000112000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004291000000 -0.000868000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021949000000 -0.004484000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084441000000 -0.017683000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238557000000 -0.053639000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435072000000 -0.119005000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.341955000000 -0.165824000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.009545000000 0.595981000000 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
|
|
|
|
12.050000000000 2.613000000000 0.747500000000 0.238500000000 0.076980000000 0.020960000000
|
|
|
|
0.013118000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079896000000 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
|
|
|
|
0.842400000000 0.243400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 3 2
|
|
13 7 3 2
|
|
|
|
23870.000000000000 3575.000000000000 812.800000000000 229.700000000000 74.690000000000 26.810000000000 10.320000000000 4.178000000000 1.727000000000 0.470400000000 0.189600000000 0.073940000000 0.027210000000
|
|
|
|
0.000088000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000687000000 -0.000139000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003600000000 -0.000725000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014949000000 -0.003063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.051435000000 -0.010581000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.143302000000 -0.031365000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300935000000 -0.071012000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403526000000 -0.132103000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.225340000000 -0.123072000000 0.000000000000 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
|
|
|
|
22.260000000000 5.058000000000 1.487000000000 0.507100000000 0.181200000000 0.064630000000 0.018780000000
|
|
|
|
0.005095000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033206000000 0.000000000000 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
|
|
|
|
1.440300000000 0.533300000000 0.197500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.847900000000 0.248400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 7 4 3 2
|
|
15 9 4 3 2
|
|
|
|
68260.000000000000 10230.000000000000 2328.000000000000 660.400000000000 216.200000000000 78.600000000000 30.980000000000 12.960000000000 5.659000000000 2.556000000000 1.175000000000 0.424900000000 0.171200000000 0.069130000000 0.026100000000
|
|
|
|
0.000024000000 -0.000005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000185000000 -0.000037000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000970000000 -0.000196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004056000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014399000000 -0.002923000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043901000000 -0.009138000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.113057000000 -0.024105000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233825000000 -0.054755000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353960000000 -0.096943000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.301547000000 -0.137485000000 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
|
|
|
|
66.440000000000 15.710000000000 4.936000000000 1.770000000000 0.700800000000 0.290100000000 0.121100000000 0.049730000000 0.015700000000
|
|
|
|
0.000838000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.028081000000 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
|
|
|
|
2.527800000000 0.985200000000 0.384000000000 0.149700000000
|
|
|
|
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
|
|
|
|
1.140100000000 0.431300000000 0.163100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.937500000000 0.330600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
6 3
|
|
|
|
48.791113200000 8.887362200000 2.405267000000 2.236956100000 0.519820500000 0.169061800000
|
|
|
|
0.154329000000 0.000000000000
|
|
0.535328100000 0.000000000000
|
|
0.444634500000 0.000000000000
|
|
0.000000000000 -0.099967200000
|
|
0.000000000000 0.399512800000
|
|
0.000000000000 0.700115500000
|
|
|
|
2.236956100000 0.519820500000 0.169061800000
|
|
|
|
0.155916300000
|
|
0.607683700000
|
|
0.391957400000
|
|
|
|
B:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
6 3
|
|
|
|
116.434000000000 17.431400000000 3.680160000000 2.281870000000 0.465248000000 0.124328000000
|
|
|
|
0.062960500000 0.000000000000 0.000000000000
|
|
0.363304000000 0.000000000000 0.000000000000
|
|
0.697255000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.368662000000 0.000000000000
|
|
0.000000000000 1.199440000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.281870000000 0.465248000000 0.124328000000
|
|
|
|
0.231152000000 0.000000000000
|
|
0.866764000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
10 4
|
|
|
|
2068.882250000000 310.649570000000 70.683033000000 19.861080300000 6.299304800000 2.127027000000 4.727971100000 1.190337700000 0.359411700000 0.126751200000
|
|
|
|
0.001866300000 0.000000000000 0.000000000000
|
|
0.014251500000 0.000000000000 0.000000000000
|
|
0.069551600000 0.000000000000 0.000000000000
|
|
0.232572900000 0.000000000000 0.000000000000
|
|
0.467078700000 0.000000000000 0.000000000000
|
|
0.363431400000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.130393800000 0.000000000000
|
|
0.000000000000 -0.130789000000 0.000000000000
|
|
0.000000000000 1.130944500000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.727971100000 1.190337700000 0.359411700000 0.126751200000
|
|
|
|
0.074597600000 0.000000000000
|
|
0.307846700000 0.000000000000
|
|
0.743456800000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
11 5
|
|
|
|
2858.890000000000 428.140000000000 97.528200000000 27.969300000000 8.215770000000 1.112780000000 13.241500000000 3.001660000000 0.912856000000 0.315454000000 0.098856300000
|
|
|
|
0.002153800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016582300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082187000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276618000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.629316000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.173770000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.117443000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.918002000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002651100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.241500000000 3.001660000000 0.912856000000 0.315454000000 0.098856300000
|
|
|
|
0.041810000000 0.000000000000 0.000000000000
|
|
0.236575000000 0.000000000000 0.000000000000
|
|
0.816214000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
B:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
10 4 1
|
|
|
|
2068.882250000000 310.649570000000 70.683033000000 19.861080300000 6.299304800000 2.127027000000 4.727971100000 1.190337700000 0.359411700000 0.126751200000
|
|
|
|
0.001866300000 0.000000000000 0.000000000000
|
|
0.014251500000 0.000000000000 0.000000000000
|
|
0.069551600000 0.000000000000 0.000000000000
|
|
0.232572900000 0.000000000000 0.000000000000
|
|
0.467078700000 0.000000000000 0.000000000000
|
|
0.363431400000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.130393800000 0.000000000000
|
|
0.000000000000 -0.130789000000 0.000000000000
|
|
0.000000000000 1.130944500000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.727971100000 1.190337700000 0.359411700000 0.126751200000
|
|
|
|
0.074597600000 0.000000000000
|
|
0.307846700000 0.000000000000
|
|
0.743456800000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.600000000000
|
|
|
|
1.000000000000
|
|
|
|
B:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
11 5 1
|
|
|
|
2858.890000000000 428.140000000000 97.528200000000 27.969300000000 8.215770000000 1.112780000000 13.241500000000 3.001660000000 0.912856000000 0.315454000000 0.098856300000
|
|
|
|
0.002153800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016582300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082187000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276618000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.629316000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.173770000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.117443000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.918002000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002651100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.241500000000 3.001660000000 0.912856000000 0.315454000000 0.098856300000
|
|
|
|
0.041810000000 0.000000000000 0.000000000000
|
|
0.236575000000 0.000000000000 0.000000000000
|
|
0.816214000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.401000000000
|
|
|
|
1.000000000000
|
|
|
|
B:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
11 5 1
|
|
|
|
2068.882300000000 310.649570000000 70.683033000000 19.861080000000 6.299304800000 2.127027000000 4.727971000000 1.190337700000 0.359411700000 0.126751200000 0.031500000000
|
|
|
|
0.001866300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014251500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069551600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232572900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.467078700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363431400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.130393800000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.130788900000 0.000000000000 0.000000000000
|
|
0.000000000000 1.130944400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.727971000000 1.190337700000 0.359411700000 0.126751200000 0.031500000000
|
|
|
|
0.074597600000 0.000000000000 0.000000000000
|
|
0.307846700000 0.000000000000 0.000000000000
|
|
0.743456800000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.600000000000
|
|
|
|
1.000000000000
|
|
|
|
B:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
12 6 1
|
|
|
|
2858.890000000000 428.140000000000 97.528200000000 27.969300000000 8.215770000000 1.112780000000 13.241500000000 3.001660000000 0.912856000000 0.315454000000 0.098856300000 0.031500000000
|
|
|
|
0.002153700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016582300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.082187000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.276618000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.629316000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.173770000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.117443000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.918002000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002651000000 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
|
|
|
|
13.241500000000 3.001660000000 0.912856000000 0.315454000000 0.098856300000 0.031500000000
|
|
|
|
0.041810000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.236575000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.816214000000 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
|
|
|
|
0.401000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
7 4 1
|
|
|
|
839.318300860000 126.264648430000 28.620600763000 7.879372271000 2.408885717200 0.251051090360 0.083648866069
|
|
|
|
-0.005592920107 0.000000000000 0.000000000000
|
|
-0.041565520771 0.000000000000 0.000000000000
|
|
-0.182998169830 0.000000000000 0.000000000000
|
|
-0.465403918660 0.000000000000 0.000000000000
|
|
-0.441738847910 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.033222361900 1.249915786600 0.338716763500 0.096415632351
|
|
|
|
-0.035603672456 0.000000000000
|
|
-0.198957757690 0.000000000000
|
|
-0.508502026180 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.500000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
7 4 1
|
|
|
|
839.318300860000 126.264648430000 28.620600763000 7.879372271000 2.408885717200 0.251051090360 0.083648866069
|
|
|
|
-0.005592920107 0.000000000000 0.000000000000
|
|
-0.041565520771 0.000000000000 0.000000000000
|
|
-0.182998169830 0.000000000000 0.000000000000
|
|
-0.465403918660 0.000000000000 0.000000000000
|
|
-0.441738847910 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.033222361900 1.249915786600 0.338716763500 0.096415632351
|
|
|
|
-0.035603672456 0.000000000000
|
|
-0.198957757690 0.000000000000
|
|
-0.508502026180 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.500000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
11 6 2 1
|
|
|
|
8564.866068699999 1284.151626300000 292.278716040000 82.775469176000 27.017939269000 9.814961966000 3.931855905900 1.659559971200 0.357629652390 0.142462774960 0.060560594768
|
|
|
|
0.000228371982 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001768257645 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009140708052 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036342638989 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110634584410 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233673443210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.418187779780 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.223254737980 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
|
|
|
|
22.453875803000 5.104505833000 1.498608134400 0.509278313150 0.181470777980 0.064621893904
|
|
|
|
0.005026557518 0.000000000000 0.000000000000
|
|
0.032801738965 0.000000000000 0.000000000000
|
|
0.131512307680 0.000000000000 0.000000000000
|
|
0.331971677690 0.000000000000 0.000000000000
|
|
0.000000000000 0.473143195700 0.000000000000
|
|
0.000000000000 0.000000000000 0.258027839430
|
|
|
|
0.661000000000 0.199000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.490000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
11 6 2 1
|
|
|
|
8564.866068699999 1284.151626300000 292.278716040000 82.775469176000 27.017939269000 9.814961966000 3.931855905900 1.659559971200 0.357629652390 0.142462774960 0.060560594768
|
|
|
|
0.000228371982 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001768257645 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009140708052 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036342638989 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110634584410 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233673443210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.418187779780 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.223254737980 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
|
|
|
|
22.453875803000 5.104505833000 1.498608134400 0.509278313150 0.181470777980 0.064621893904
|
|
|
|
0.005026557518 0.000000000000 0.000000000000
|
|
0.032801738965 0.000000000000 0.000000000000
|
|
0.131512307680 0.000000000000 0.000000000000
|
|
0.331971677690 0.000000000000 0.000000000000
|
|
0.000000000000 0.473143195700 0.000000000000
|
|
0.000000000000 0.000000000000 0.258027839430
|
|
|
|
0.661000000000 0.199000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.490000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 4 3 2 1
|
|
15 8 3 2 1
|
|
|
|
46447.667055999998 6957.688904200000 1583.442840300000 448.466010090000 146.286392620000 52.784386084000 20.519396170000 8.418565925800 36.510018312000 10.541854005000 3.600409138700 1.561702374900 0.449973707750 0.180752302370 0.071596696319
|
|
|
|
0.000038388681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000298367702 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001564547881 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006547677074 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023139008388 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069615799357 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.171196368760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.319131918370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.078990617244 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.789263842650 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
|
|
|
|
72.240462760000 16.807707208000 5.225941074700 1.850835067100 0.722067826630 0.294910180560 0.122011418390 0.049865393625
|
|
|
|
0.000865391704 0.000000000000 0.000000000000 0.000000000000
|
|
0.006876206737 0.000000000000 0.000000000000 0.000000000000
|
|
0.030976687148 0.000000000000 0.000000000000 0.000000000000
|
|
0.104323579130 0.000000000000 0.000000000000 0.000000000000
|
|
0.261641375770 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
|
|
|
|
1.110000000000 0.402000000000 0.145000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.882000000000 0.311000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.673000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 4 3 2 1
|
|
15 8 3 2 1
|
|
|
|
46447.667055999998 6957.688904200000 1583.442840300000 448.466010090000 146.286392620000 52.784386084000 20.519396170000 8.418565925800 36.510018312000 10.541854005000 3.600409138700 1.561702374900 0.449973707750 0.180752302370 0.071596696319
|
|
|
|
0.000038388681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000298367702 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001564547881 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006547677074 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023139008388 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069615799357 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.171196368760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.319131918370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.078990617244 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.789263842650 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
|
|
|
|
72.240462760000 16.807707208000 5.225941074700 1.850835067100 0.722067826630 0.294910180560 0.122011418390 0.049865393625
|
|
|
|
0.000865391704 0.000000000000 0.000000000000 0.000000000000
|
|
0.006876206737 0.000000000000 0.000000000000 0.000000000000
|
|
0.030976687148 0.000000000000 0.000000000000 0.000000000000
|
|
0.104323579130 0.000000000000 0.000000000000 0.000000000000
|
|
0.261641375770 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
|
|
|
|
1.110000000000 0.402000000000 0.145000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.882000000000 0.311000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.673000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 2 2
|
|
8 4 2
|
|
|
|
839.318300860000 126.264648430000 28.620600763000 7.879372271000 2.408885717200 0.251051090360 0.083648866069 0.042351565332
|
|
|
|
-0.005592920107 0.000000000000 0.000000000000 0.000000000000
|
|
-0.041565520771 0.000000000000 0.000000000000 0.000000000000
|
|
-0.182998169830 0.000000000000 0.000000000000 0.000000000000
|
|
-0.465403918660 0.000000000000 0.000000000000 0.000000000000
|
|
-0.441738847910 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
|
|
|
|
6.033222361900 1.249915786600 0.338716763500 0.096415632351
|
|
|
|
-0.035603672456 0.000000000000
|
|
-0.198957757690 0.000000000000
|
|
-0.508502026180 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.500000000000 0.074392443101
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 3 1
|
|
12 6 3 1
|
|
|
|
8564.866068699999 1284.151626300000 292.278716040000 82.775469176000 27.017939269000 9.814961966000 3.931855905900 1.659559971200 0.357629652390 0.142462774960 0.060560594768 0.031334737069
|
|
|
|
0.000228371982 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001768257645 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009140708052 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036342638989 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110634584410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233673443210 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.418187779780 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.223254737980 0.000000000000 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
|
|
|
|
22.453875803000 5.104505833000 1.498608134400 0.509278313150 0.181470777980 0.064621893904
|
|
|
|
0.005026557518 0.000000000000 0.000000000000
|
|
0.032801738965 0.000000000000 0.000000000000
|
|
0.131512307680 0.000000000000 0.000000000000
|
|
0.331971677690 0.000000000000 0.000000000000
|
|
0.000000000000 0.473143195700 0.000000000000
|
|
0.000000000000 0.000000000000 0.258027839430
|
|
|
|
0.661000000000 0.199000000000 0.059549085820
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.490000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 3 3 1
|
|
12 6 3 1
|
|
|
|
8564.866068699999 1284.151626300000 292.278716040000 82.775469176000 27.017939269000 9.814961966000 3.931855905900 1.659559971200 0.357629652390 0.142462774960 0.060560594768 0.031334737069
|
|
|
|
0.000228371982 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001768257645 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009140708052 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036342638989 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110634584410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.233673443210 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.418187779780 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.223254737980 0.000000000000 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
|
|
|
|
22.453875803000 5.104505833000 1.498608134400 0.509278313150 0.181470777980 0.064621893904
|
|
|
|
0.005026557518 0.000000000000 0.000000000000
|
|
0.032801738965 0.000000000000 0.000000000000
|
|
0.131512307680 0.000000000000 0.000000000000
|
|
0.331971677690 0.000000000000 0.000000000000
|
|
0.000000000000 0.473143195700 0.000000000000
|
|
0.000000000000 0.000000000000 0.258027839430
|
|
|
|
0.661000000000 0.199000000000 0.059549085820
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.490000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 4 2 1
|
|
16 8 4 2 1
|
|
|
|
46447.667055999998 6957.688904200000 1583.442840300000 448.466010090000 146.286392620000 52.784386084000 20.519396170000 8.418565925800 36.510018312000 10.541854005000 3.600409138700 1.561702374900 0.449973707750 0.180752302370 0.071596696319 0.029941402533
|
|
|
|
0.000038388681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000298367702 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001564547881 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006547677074 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023139008388 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069615799357 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.171196368760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.319131918370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.078990617244 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.789263842650 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
|
|
|
|
72.240462760000 16.807707208000 5.225941074700 1.850835067100 0.722067826630 0.294910180560 0.122011418390 0.049865393625
|
|
|
|
0.000865391704 0.000000000000 0.000000000000 0.000000000000
|
|
0.006876206737 0.000000000000 0.000000000000 0.000000000000
|
|
0.030976687148 0.000000000000 0.000000000000 0.000000000000
|
|
0.104323579130 0.000000000000 0.000000000000 0.000000000000
|
|
0.261641375770 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
|
|
|
|
1.110000000000 0.402000000000 0.145000000000 0.050896593879
|
|
|
|
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
|
|
|
|
0.882000000000 0.311000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.673000000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 4 2 1
|
|
16 8 4 2 1
|
|
|
|
46447.667055999998 6957.688904200000 1583.442840300000 448.466010090000 146.286392620000 52.784386084000 20.519396170000 8.418565925800 36.510018312000 10.541854005000 3.600409138700 1.561702374900 0.449973707750 0.180752302370 0.071596696319 0.029941402533
|
|
|
|
0.000038388681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000298367702 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001564547881 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006547677074 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023139008388 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069615799357 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.171196368760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.319131918370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.078990617244 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.789263842650 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
|
|
|
|
72.240462760000 16.807707208000 5.225941074700 1.850835067100 0.722067826630 0.294910180560 0.122011418390 0.049865393625
|
|
|
|
0.000865391704 0.000000000000 0.000000000000 0.000000000000
|
|
0.006876206737 0.000000000000 0.000000000000 0.000000000000
|
|
0.030976687148 0.000000000000 0.000000000000 0.000000000000
|
|
0.104323579130 0.000000000000 0.000000000000 0.000000000000
|
|
0.261641375770 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
|
|
|
|
1.110000000000 0.402000000000 0.145000000000 0.050896593879
|
|
|
|
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
|
|
|
|
0.882000000000 0.311000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.673000000000
|
|
|
|
1.000000000000
|
|
|
|
B:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
10 5
|
|
|
|
2788.000000000000 419.000000000000 96.470000000000 28.070000000000 9.376000000000 3.406000000000 1.306000000000 3.406000000000 0.324500000000 0.102200000000
|
|
|
|
0.001288000000 0.000000000000 0.000000000000
|
|
0.009835000000 0.000000000000 0.000000000000
|
|
0.047648000000 0.000000000000 0.000000000000
|
|
0.160069000000 0.000000000000 0.000000000000
|
|
0.362894000000 0.000000000000 0.000000000000
|
|
0.433582000000 0.000000000000 0.000000000000
|
|
0.140082000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.179330000000 0.000000000000
|
|
0.000000000000 1.062594000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.340000000000 2.436000000000 0.683600000000 0.213400000000 0.070110000000
|
|
|
|
0.017988000000 0.000000000000
|
|
0.110343000000 0.000000000000
|
|
0.383072000000 0.000000000000
|
|
0.647895000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 5 4 2
|
|
7 5 4 2
|
|
|
|
53.624169220000 10.647681740000 4.020907710000 1.203717510000 0.557431690000 0.267324260000 0.117427280000
|
|
|
|
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
|
|
|
|
16.721776900000 5.115312130000 1.363875580000 0.542194820000 0.215048960000
|
|
|
|
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
|
|
|
|
2.479679140000 0.773259390000 0.373356870000 0.167851450000
|
|
|
|
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
|
|
|
|
2.527724620000 0.565053050000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 5 3 1
|
|
8 6 5 3 1
|
|
|
|
143.766072920000 32.415359994000 12.299693925000 4.566409191700 1.500975845500 0.850366909680 0.398389665800 0.183132232420
|
|
|
|
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
|
|
|
|
16.165630974000 4.149989358600 1.466888875200 0.712149118910 0.386372245290 0.179316606310
|
|
|
|
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
|
|
|
|
6.424445391400 2.294292411300 0.885215633750 0.365482958530 0.153357059450
|
|
|
|
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
|
|
|
|
2.010344970700 0.712658551380 0.348458808010
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.759321442710
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 1
|
|
8 7 6 5 3 1
|
|
|
|
157.114916130000 32.881671170000 7.639259740000 4.901104210000 1.657612720000 0.783598150000 0.321564870000 0.172016630000
|
|
|
|
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
|
|
|
|
39.926216980000 10.022342580000 3.795521900000 1.687383030000 0.737441110000 0.336594530000 0.158492300000
|
|
|
|
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
|
|
|
|
14.831087490000 4.053247890000 1.343136190000 0.680469830000 0.470131470000 0.244681290000
|
|
|
|
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
|
|
|
|
4.297756930000 1.757108850000 1.090730890000 0.473903240000 0.212749530000
|
|
|
|
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
|
|
|
|
1.704946100000 0.874472170000 0.474416510000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.961444830000
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 8 7 6 4 3 1
|
|
10 8 7 6 4 3 1
|
|
|
|
142.715000000000 34.757300000000 9.063320000000 4.124940000000 2.103280000000 1.043310000000 0.591867000000 0.387495000000 0.193579000000 0.100115000000
|
|
|
|
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
|
|
|
|
36.802300000000 9.892560000000 3.548920000000 1.677110000000 0.926420000000 0.445473000000 0.248681000000 0.140195000000
|
|
|
|
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
|
|
|
|
10.808500000000 4.554610000000 2.202870000000 1.056650000000 0.495164000000 0.264649000000 0.165073000000
|
|
|
|
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
|
|
|
|
4.908970000000 2.483560000000 1.421170000000 0.724300000000 0.398860000000 0.242397000000
|
|
|
|
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
|
|
|
|
3.560170000000 1.364190000000 0.662307000000 0.393770000000
|
|
|
|
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
|
|
|
|
1.852370000000 0.994333000000 0.625900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.130180000000
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
12 10 8 7 6 4 3 1
|
|
12 10 8 7 6 4 3 1
|
|
|
|
390.176000000000 92.338700000000 32.823300000000 12.670900000000 6.403950000000 3.531500000000 1.752660000000 0.905040000000 0.489542000000 0.282331000000 0.158266000000 0.089953600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
62.766700000000 18.388900000000 6.975390000000 2.815220000000 1.649490000000 0.993205000000 0.607027000000 0.362547000000 0.188652000000 0.112936000000
|
|
|
|
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
|
|
|
|
10.288200000000 3.699380000000 2.378010000000 1.528170000000 0.811515000000 0.414180000000 0.219562000000 0.121978000000
|
|
|
|
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
|
|
|
|
6.796200000000 2.828620000000 1.929990000000 1.024530000000 0.554579000000 0.314816000000 0.181999000000
|
|
|
|
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
|
|
|
|
5.349700000000 2.301810000000 1.634140000000 0.976490000000 0.555067000000 0.277420000000
|
|
|
|
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
|
|
|
|
2.767360000000 1.572940000000 0.861123000000 0.572423000000
|
|
|
|
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
|
|
|
|
1.915490000000 1.106100000000 0.718853000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.289550000000
|
|
|
|
1.000000000000
|
|
|
|
B:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 6 5 3
|
|
8 6 5 3
|
|
|
|
53.624169220000 10.647681740000 4.020907710000 1.203717510000 0.557431690000 0.267324260000 0.117427280000 0.035662215800
|
|
|
|
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
|
|
|
|
16.721776900000 5.115312130000 1.363875580000 0.542194820000 0.215048960000 0.085272067300
|
|
|
|
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
|
|
|
|
2.479679140000 0.773259390000 0.373356870000 0.167851450000 0.054313682500
|
|
|
|
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
|
|
|
|
2.527724620000 0.565053050000 0.184760719510
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 6 4 2
|
|
9 7 6 4 2
|
|
|
|
143.766072920000 32.415359994000 12.299693925000 4.566409191700 1.500975845500 0.850366909680 0.398389665800 0.183132232420 0.063060508500
|
|
|
|
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
|
|
|
|
16.165630974000 4.149989358600 1.466888875200 0.712149118910 0.386372245290 0.179316606310 0.064508175700
|
|
|
|
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
|
|
|
|
6.424445391400 2.294292411300 0.885215633750 0.365482958530 0.153357059450 0.064348794200
|
|
|
|
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
|
|
|
|
2.010344970700 0.712658551380 0.348458808010 0.120243926660
|
|
|
|
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
|
|
|
|
0.759321442710 0.250231897800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 6 4 2
|
|
9 8 7 6 4 2
|
|
|
|
157.114916130000 32.881671170000 7.639259740000 4.901104210000 1.657612720000 0.783598150000 0.321564870000 0.172016630000 0.051789335400
|
|
|
|
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
|
|
|
|
39.926216980000 10.022342580000 3.795521900000 1.687383030000 0.737441110000 0.336594530000 0.158492300000 0.058922032900
|
|
|
|
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
|
|
|
|
14.831087490000 4.053247890000 1.343136190000 0.680469830000 0.470131470000 0.244681290000 0.086437718900
|
|
|
|
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
|
|
|
|
4.297756930000 1.757108850000 1.090730890000 0.473903240000 0.212749530000 0.075619629600
|
|
|
|
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
|
|
|
|
1.704946100000 0.874472170000 0.474416510000 0.204313538730
|
|
|
|
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
|
|
|
|
0.961444830000 0.428452469360
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 9 8 7 5 4 2
|
|
11 9 8 7 5 4 2
|
|
|
|
142.715000000000 34.757300000000 9.063320000000 4.124940000000 2.103280000000 1.043310000000 0.591867000000 0.387495000000 0.193579000000 0.100115000000 0.050000000000
|
|
|
|
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
|
|
|
|
36.802300000000 9.892560000000 3.548920000000 1.677110000000 0.926420000000 0.445473000000 0.248681000000 0.140195000000 0.065000000000
|
|
|
|
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
|
|
|
|
10.808500000000 4.554610000000 2.202870000000 1.056650000000 0.495164000000 0.264649000000 0.165073000000 0.070000000000
|
|
|
|
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
|
|
|
|
4.908970000000 2.483560000000 1.421170000000 0.724300000000 0.398860000000 0.242397000000 0.085000000000
|
|
|
|
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
|
|
|
|
3.560170000000 1.364190000000 0.662307000000 0.393770000000 0.139679000000
|
|
|
|
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
|
|
|
|
1.852370000000 0.994333000000 0.625900000000 0.289652000000
|
|
|
|
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
|
|
|
|
1.130180000000 0.528448000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 11 9 8 7 5 4 2
|
|
13 11 9 8 7 5 4 2
|
|
|
|
390.176000000000 92.338700000000 32.823300000000 12.670900000000 6.403950000000 3.531500000000 1.752660000000 0.905040000000 0.489542000000 0.282331000000 0.158266000000 0.089953600000 0.050850200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
62.766700000000 18.388900000000 6.975390000000 2.815220000000 1.649490000000 0.993205000000 0.607027000000 0.362547000000 0.188652000000 0.112936000000 0.066955300000
|
|
|
|
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
|
|
|
|
10.288200000000 3.699380000000 2.378010000000 1.528170000000 0.811515000000 0.414180000000 0.219562000000 0.121978000000 0.055556100000
|
|
|
|
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
|
|
|
|
6.796200000000 2.828620000000 1.929990000000 1.024530000000 0.554579000000 0.314816000000 0.181999000000 0.072083700000
|
|
|
|
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
|
|
|
|
5.349700000000 2.301810000000 1.634140000000 0.976490000000 0.555067000000 0.277420000000 0.116737000000
|
|
|
|
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
|
|
|
|
2.767360000000 1.572940000000 0.861123000000 0.572423000000 0.242555000000
|
|
|
|
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
|
|
|
|
1.915490000000 1.106100000000 0.718853000000 0.346063000000
|
|
|
|
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
|
|
|
|
1.289550000000 0.641524000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
11 8 6 3
|
|
11 8 6 3
|
|
|
|
53.624169220000 10.647681740000 4.020907710000 1.203717510000 0.557431690000 0.267324260000 0.117427280000 160.683000000000 23.343300000000 6.402800000000 0.035662215781
|
|
|
|
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
|
|
|
|
16.721776900000 5.115312130000 1.363875580000 0.542194820000 0.215048960000 52.528000000000 9.248630000000 0.085272067267
|
|
|
|
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
|
|
|
|
2.479679140000 0.773259390000 0.373356870000 0.167851450000 5.981200000000 0.054313682527
|
|
|
|
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
|
|
|
|
2.527724620000 0.565053050000 0.184760719510
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 10 8 5 2
|
|
13 10 8 5 2
|
|
|
|
143.766072920000 32.415359994000 12.299693925000 4.566409191700 1.500975845500 0.850366909680 0.398389665800 0.183132232420 308.379000000000 41.320400000000 14.173500000000 3.161470000000 0.063060508493
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.165630974000 4.149989358600 1.466888875200 0.712149118910 0.386372245290 0.179316606310 41.367100000000 10.487100000000 2.109900000000 0.064508175700
|
|
|
|
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
|
|
|
|
6.424445391400 2.294292411300 0.885215633750 0.365482958530 0.153357059450 16.724500000000 3.538140000000 0.064348794203
|
|
|
|
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
|
|
|
|
2.010344970700 0.712658551380 0.348458808010 3.643150000000 0.120243926660
|
|
|
|
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
|
|
|
|
0.759321442710 0.250231897800
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 12 10 8 5 2
|
|
13 12 10 8 5 2
|
|
|
|
157.114916130000 32.881671170000 7.639259740000 4.901104210000 1.657612720000 0.783598150000 0.321564870000 0.172016630000 562.590000000000 75.180400000000 17.634400000000 5.784070000000 0.051789335392
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
39.926216980000 10.022342580000 3.795521900000 1.687383030000 0.737441110000 0.336594530000 0.158492300000 159.983000000000 83.033000000000 19.705900000000 5.791400000000 0.058922032879
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.831087490000 4.053247890000 1.343136190000 0.680469830000 0.470131470000 0.244681290000 50.487200000000 21.434200000000 5.902460000000 0.086437718884
|
|
|
|
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
|
|
|
|
4.297756930000 1.757108850000 1.090730890000 0.473903240000 0.212749530000 15.607600000000 6.542760000000 0.075619629641
|
|
|
|
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
|
|
|
|
1.704946100000 0.874472170000 0.474416510000 4.139430000000 0.204313538730
|
|
|
|
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
|
|
|
|
0.961444830000 0.428452469360
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
15 13 12 10 7 5 2
|
|
15 13 12 10 7 5 2
|
|
|
|
142.715000000000 34.757300000000 9.063320000000 4.124940000000 2.103280000000 1.043310000000 0.591867000000 0.387495000000 0.193579000000 0.100115000000 598.331000000000 81.394000000000 20.009100000000 6.102690000000 0.050000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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 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
|
|
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 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 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 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 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 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 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 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 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 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
36.802300000000 9.892560000000 3.548920000000 1.677110000000 0.926420000000 0.445473000000 0.248681000000 0.140195000000 95.584600000000 19.203700000000 6.110320000000 2.417200000000 0.065000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.808500000000 4.554610000000 2.202870000000 1.056650000000 0.495164000000 0.264649000000 0.165073000000 65.059000000000 30.689100000000 18.351300000000 7.346510000000 0.070000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.908970000000 2.483560000000 1.421170000000 0.724300000000 0.398860000000 0.242397000000 39.070200000000 23.421800000000 9.324450000000 0.085000000000
|
|
|
|
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
|
|
|
|
3.560170000000 1.364190000000 0.662307000000 0.393770000000 10.415000000000 4.704270000000 0.139679000000
|
|
|
|
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
|
|
|
|
1.852370000000 0.994333000000 0.625900000000 4.826670000000 0.289652000000
|
|
|
|
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
|
|
|
|
1.130180000000 0.528448000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
8 6 5 3
|
|
|
|
146.410983720000 31.846524510000 12.983146720000 5.480980280000 1.967497810000 0.686689460000 0.246746110000 0.149343200000
|
|
|
|
0.758523080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.616988520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.526093600000 0.000000000000 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
|
|
|
|
16.142214910000 4.190452140000 1.781585180000 0.713515090000 0.322378490000 0.153243200000
|
|
|
|
1.119135510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.152168840000 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
|
|
|
|
6.521304910000 2.315911480000 0.863639110000 0.374985830000 0.142098360000
|
|
|
|
0.205438710000 0.000000000000 0.000000000000 0.000000000000
|
|
1.426590720000 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
|
|
|
|
2.218661830000 0.742888160000 0.397727320000
|
|
|
|
0.810870040000
|
|
1.759754950000
|
|
0.335681550000
|
|
|
|
B:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
8 6 5 3
|
|
|
|
146.410983720000 31.846524510000 12.983146720000 5.480980280000 1.967497810000 0.686689460000 0.246746110000 0.149343200000
|
|
|
|
0.758523080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.616988520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.526093600000 0.000000000000 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
|
|
|
|
16.142214910000 4.190452140000 1.781585180000 0.713515090000 0.322378490000 0.153243200000
|
|
|
|
1.119135510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.152168840000 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
|
|
|
|
6.521304910000 2.315911480000 0.863639110000 0.374985830000 0.142098360000
|
|
|
|
0.205438710000 0.000000000000 0.000000000000 0.000000000000
|
|
1.426590720000 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
|
|
|
|
2.218661830000 0.742888160000 0.397727320000
|
|
|
|
0.810870040000
|
|
1.759754950000
|
|
0.335681550000
|
|
|
|
B:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 4 3 1
|
|
8 6 5 3 1
|
|
|
|
146.410983720000 31.846524510000 12.983146720000 5.480980280000 1.967497810000 0.686689460000 0.246746110000 0.149343200000
|
|
|
|
0.758523080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.616988520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.526093600000 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
|
|
|
|
16.142214910000 4.190452140000 1.781585180000 0.713515090000 0.322378490000 0.153243200000
|
|
|
|
1.119135510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.152168840000 0.000000000000 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
|
|
|
|
6.521304910000 2.315911480000 0.863639110000 0.374985830000 0.142098360000
|
|
|
|
0.205438710000 0.000000000000 0.000000000000 0.000000000000
|
|
1.426590720000 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
|
|
|
|
2.218661830000 0.742888160000 0.397727320000
|
|
|
|
0.810870040000 0.000000000000 0.000000000000
|
|
0.000000000000 1.759754950000 0.000000000000
|
|
0.000000000000 0.000000000000 0.335681550000
|
|
|
|
0.763796840000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 4 3 1
|
|
8 6 5 3 1
|
|
|
|
146.410983720000 31.846524510000 12.983146720000 5.480980280000 1.967497810000 0.686689460000 0.246746110000 0.149343200000
|
|
|
|
0.758523080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.616988520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.526093600000 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
|
|
|
|
16.142214910000 4.190452140000 1.781585180000 0.713515090000 0.322378490000 0.153243200000
|
|
|
|
1.119135510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.152168840000 0.000000000000 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
|
|
|
|
6.521304910000 2.315911480000 0.863639110000 0.374985830000 0.142098360000
|
|
|
|
0.205438710000 0.000000000000 0.000000000000 0.000000000000
|
|
1.426590720000 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
|
|
|
|
2.218661830000 0.742888160000 0.397727320000
|
|
|
|
0.810870040000 0.000000000000 0.000000000000
|
|
0.000000000000 1.759754950000 0.000000000000
|
|
0.000000000000 0.000000000000 0.335681550000
|
|
|
|
0.763796840000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 5 3 1
|
|
9 8 7 5 3 1
|
|
|
|
252.540000000000 57.185100000000 18.248600000000 7.677150000000 3.918720000000 1.744560000000 0.704034000000 0.323573000000 0.163085000000
|
|
|
|
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
|
|
|
|
37.041100000000 10.448100000000 5.040180000000 2.247620000000 1.061580000000 0.509525000000 0.261888000000 0.135744000000
|
|
|
|
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
|
|
|
|
14.906700000000 5.868930000000 2.632440000000 1.386000000000 0.742048000000 0.506888000000 0.245784000000
|
|
|
|
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
|
|
|
|
4.297756930000 1.757108850000 1.090730890000 0.473903240000 0.212749530000
|
|
|
|
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
|
|
|
|
1.704946100000 0.874472170000 0.474416510000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.961444830000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 5 3 1
|
|
9 8 7 5 3 1
|
|
|
|
252.540000000000 57.185100000000 18.248600000000 7.677150000000 3.918720000000 1.744560000000 0.704034000000 0.323573000000 0.163085000000
|
|
|
|
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
|
|
|
|
37.041100000000 10.448100000000 5.040180000000 2.247620000000 1.061580000000 0.509525000000 0.261888000000 0.135744000000
|
|
|
|
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
|
|
|
|
14.906700000000 5.868930000000 2.632440000000 1.386000000000 0.742048000000 0.506888000000 0.245784000000
|
|
|
|
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
|
|
|
|
4.297756930000 1.757108850000 1.090730890000 0.473903240000 0.212749530000
|
|
|
|
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
|
|
|
|
1.704946100000 0.874472170000 0.474416510000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.961444830000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 5 2
|
|
9 7 6 4
|
|
|
|
146.410983720000 31.846524510000 12.983146720000 5.480980280000 1.967497810000 0.686689460000 0.246746110000 0.149343200000 0.087053300000
|
|
|
|
0.758523080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.616988520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.526093600000 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
|
|
|
|
16.142214910000 4.190452140000 1.781585180000 0.713515090000 0.322378490000 0.153243200000 0.078848600000
|
|
|
|
1.119135510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.152168840000 0.000000000000 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
|
|
|
|
6.521304910000 2.315911480000 0.863639110000 0.374985830000 0.142098360000 0.067008600000
|
|
|
|
0.205438710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.426590720000 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
|
|
|
|
2.218661830000 0.742888160000 0.397727320000 0.189430000000
|
|
|
|
0.810870040000 0.000000000000
|
|
1.759754950000 0.000000000000
|
|
0.335681550000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 1
|
|
9 7 6 4 1
|
|
|
|
146.410983720000 31.846524510000 12.983146720000 5.480980280000 1.967497810000 0.686689460000 0.246746110000 0.149343200000 0.081451300000
|
|
|
|
0.758523080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.616988520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.526093600000 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
|
|
|
|
16.142214910000 4.190452140000 1.781585180000 0.713515090000 0.322378490000 0.153243200000 0.080878600000
|
|
|
|
1.119135510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.152168840000 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
|
|
|
|
6.521304910000 2.315911480000 0.863639110000 0.374985830000 0.142098360000 0.083740400000
|
|
|
|
0.205438710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.426590720000 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
|
|
|
|
2.218661830000 0.742888160000 0.397727320000 0.136180000000
|
|
|
|
0.810870040000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.759754950000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.335681550000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.763796840000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 1
|
|
9 7 6 4 1
|
|
|
|
146.410983720000 31.846524510000 12.983146720000 5.480980280000 1.967497810000 0.686689460000 0.246746110000 0.149343200000 0.081451300000
|
|
|
|
0.758523080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.616988520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.526093600000 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
|
|
|
|
16.142214910000 4.190452140000 1.781585180000 0.713515090000 0.322378490000 0.153243200000 0.080878600000
|
|
|
|
1.119135510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.152168840000 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
|
|
|
|
6.521304910000 2.315911480000 0.863639110000 0.374985830000 0.142098360000 0.083740400000
|
|
|
|
0.205438710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.426590720000 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
|
|
|
|
2.218661830000 0.742888160000 0.397727320000 0.136180000000
|
|
|
|
0.810870040000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.759754950000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.335681550000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.763796840000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 8 6 3 1
|
|
10 9 8 6 3 1
|
|
|
|
252.540000000000 57.185100000000 18.248600000000 7.677150000000 3.918720000000 1.744560000000 0.704034000000 0.323573000000 0.163085000000 0.079973000000
|
|
|
|
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
|
|
|
|
37.041100000000 10.448100000000 5.040180000000 2.247620000000 1.061580000000 0.509525000000 0.261888000000 0.135744000000 0.086454400000
|
|
|
|
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
|
|
|
|
14.906700000000 5.868930000000 2.632440000000 1.386000000000 0.742048000000 0.506888000000 0.245784000000 0.096488400000
|
|
|
|
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
|
|
|
|
4.297756930000 1.757108850000 1.090730890000 0.473903240000 0.212749530000 0.110667000000
|
|
|
|
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
|
|
|
|
1.704946100000 0.874472170000 0.474416510000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.961444830000
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 7 5 2
|
|
10 7 5 2
|
|
|
|
441.889131570000 92.069629785000 29.978448517000 11.426330790000 4.380872243900 2.059403354200 0.901157175780 0.524552889390 0.246347259590 0.120858059610
|
|
|
|
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
|
|
|
|
229.951151950000 36.381694756000 12.119796695000 3.844112940600 1.100276118300 0.397331179930 0.135147654220
|
|
|
|
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
|
|
|
|
9.364337388000 3.103565798600 1.200683512000 0.408296246020 0.131883041800
|
|
|
|
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
|
|
|
|
0.723591244336 0.261591244336
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
10 7 5 2 1
|
|
|
|
441.889131570000 92.069629785000 29.978448517000 11.426330790000 4.380872243900 2.059403354200 0.901157175780 0.524552889390 0.246347259590 0.120858059610
|
|
|
|
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
|
|
|
|
229.951151950000 36.381694756000 12.119796695000 3.844112940600 1.100276118300 0.397331179930 0.135147654220
|
|
|
|
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
|
|
|
|
9.364337388000 3.103565798600 1.200683512000 0.408296246020 0.131883041800
|
|
|
|
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
|
|
|
|
0.723591244336 0.261591244336
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.552591244336
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 7 5 3 2 1
|
|
10 7 5 3 2 1
|
|
|
|
441.889131570000 92.069629785000 29.978448517000 11.426330790000 4.380872243900 2.059403354200 0.901157175780 0.524552889390 0.246347259590 0.120858059610
|
|
|
|
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
|
|
|
|
229.951151950000 36.381694756000 12.119796695000 3.844112940600 1.100276118300 0.397331179930 0.135147654220
|
|
|
|
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
|
|
|
|
9.364337388000 3.103565798600 1.200683512000 0.408296246020 0.131883041800
|
|
|
|
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
|
|
|
|
1.179285000000 0.471285000000 0.214285000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.951285000000 0.380285000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.742285000000
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 7 5 4 3 2 1
|
|
10 7 5 4 3 2 1
|
|
|
|
441.889131570000 92.069629785000 29.978448517000 11.426330790000 4.380872243900 2.059403354200 0.901157175780 0.524552889390 0.246347259590 0.120858059610
|
|
|
|
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
|
|
|
|
229.951151950000 36.381694756000 12.119796695000 3.844112940600 1.100276118300 0.397331179930 0.135147654220
|
|
|
|
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
|
|
|
|
9.364337388000 3.103565798600 1.200683512000 0.408296246020 0.131883041800
|
|
|
|
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
|
|
|
|
2.069430000000 0.855430000000 0.375430000000 0.184430000000
|
|
|
|
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
|
|
|
|
1.274430000000 0.584430000000 0.286430000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.183430000000 0.520430000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.893430000000
|
|
|
|
1.000000000000
|
|
|
|
B:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 5 1 1
|
|
14 10 6 2 1
|
|
|
|
305.051259400000 137.900475300000 65.111853000000 32.045079900000 16.399255900000 8.702533800000 4.773791600000 2.697465700000 1.564042900000 0.926670100000 0.558525300000 0.340843400000 0.209573300000 0.129185000000
|
|
|
|
0.164858722900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074718397200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.450794266700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.462185365900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.651439905000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.323464731300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.146303099600 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
|
|
|
|
94.469984000000 36.819812900000 15.710121000000 6.745708100000 3.108465500000 1.468206600000 0.713017900000 0.353384000000 0.177329400000 0.090249900000
|
|
|
|
0.056061232800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.151020851500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.458381986300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.714269112700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.503741431600 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
|
|
|
|
5.366408000000 2.047900900000 0.874369700000 0.407943300000 0.201544000000 0.101567600000
|
|
|
|
0.413322650500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.910584640000 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
|
|
|
|
1.504337400000 0.594871800000
|
|
|
|
0.309164022600
|
|
0.622164297400
|
|
|
|
0.876655700000
|
|
|
|
0.719256000400
|
|
|
|
B:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 1 1
|
|
12 5 4 2 1
|
|
|
|
1322.201672300000 458.237065300000 168.002364100000 64.957769000000 26.387185600000 11.210861100000 4.955446000000 2.265282500000 1.063808600000 0.509518700000 0.246985900000 0.120208900000
|
|
|
|
0.054283400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.116714900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.402023000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.937794100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.586908700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.356647800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.319901900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.134061100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.049817100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.255353700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.080020800000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.016365800000
|
|
|
|
9.356073600000 3.974313100000 1.664514700000 0.691303500000 0.286313500000
|
|
|
|
-0.013011700000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.011401300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.030985000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.003771900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.044918800000
|
|
|
|
2.112031300000 0.778076900000 0.327710100000 0.144946500000
|
|
|
|
0.022807200000 0.000000000000 0.000000000000
|
|
0.040525900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.008201300000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002447100000
|
|
|
|
1.058271800000 0.401000000000
|
|
|
|
0.008749800000
|
|
0.003614500000
|
|
|
|
0.651430000000
|
|
|
|
-0.001238900000
|
|
|
|
B:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 1
|
|
4 5 4 3 1
|
|
|
|
4.192619000000 1.138224000000 0.309008000000 0.056572000000
|
|
|
|
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
|
|
|
|
1.354044000000 0.650325000000 0.312340000000 0.150012000000 0.050296000000
|
|
|
|
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
|
|
|
|
3.778629000000 1.406891000000 0.523825000000 0.228104000000
|
|
|
|
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
|
|
|
|
1.679928000000 0.580150000000 0.199135000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.624505000000
|
|
|
|
1.000000000000
|
|
|
|
B:aug-cc-pVTZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 2
|
|
4 5 4 3 2
|
|
|
|
2.267148000000 0.880079000000 0.244788000000 0.046164000000
|
|
|
|
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
|
|
|
|
2.484142000000 0.752855000000 0.419074000000 0.115608000000 0.040116000000
|
|
|
|
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
|
|
|
|
4.847375000000 1.397498000000 0.393664000000 0.090864000000
|
|
|
|
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
|
|
|
|
1.884032000000 0.878780000000 0.270071000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.022372000000 0.375331000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 5 4 3 2 1
|
|
4 5 4 3 2 1
|
|
|
|
1.254695000000 0.313912000000 0.122949000000 0.047837000000
|
|
|
|
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
|
|
|
|
2.510235000000 1.113894000000 0.336201000000 0.096867000000 0.028181000000
|
|
|
|
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
|
|
|
|
1.661603000000 0.602361000000 0.259143000000 0.071125000000
|
|
|
|
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
|
|
|
|
2.320429000000 0.588390000000 0.207583000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.174695000000 0.449602000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.771535000000
|
|
|
|
1.000000000000
|
|
|
|
B:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
4 5 4 3 3 2 1
|
|
4 5 4 3 3 2 1
|
|
|
|
3.031807000000 0.783985000000 0.272763000000 0.104872000000
|
|
|
|
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
|
|
|
|
2.884858000000 1.290632000000 0.437892000000 0.184504000000 0.074635000000
|
|
|
|
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
|
|
|
|
4.809839000000 3.102728000000 1.234289000000 0.474035000000
|
|
|
|
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
|
|
|
|
3.441814000000 0.808695000000 0.350042000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.177959000000 0.692494000000 0.103515000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.326235000000 0.256227000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.850725000000
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pVDZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 1
|
|
4 4 4 3 1
|
|
|
|
3.835311000000 1.418319000000 0.232275000000 0.051302000000
|
|
|
|
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
|
|
|
|
2.106902000000 0.445315000000 0.137555000000 0.039559000000
|
|
|
|
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
|
|
|
|
2.410297000000 1.262179000000 0.448153000000 0.154564000000
|
|
|
|
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
|
|
|
|
1.828500000000 0.743101000000 0.302262000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.694020000000
|
|
|
|
1.000000000000
|
|
|
|
B:cc-pVTZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 2
|
|
4 4 4 3 2
|
|
|
|
1.153942000000 0.288342000000 0.111314000000 0.046427000000
|
|
|
|
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
|
|
|
|
2.317426000000 0.760914000000 0.300824000000 0.105550000000
|
|
|
|
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
|
|
|
|
2.447013000000 0.943148000000 0.316794000000 0.109866000000
|
|
|
|
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
|
|
|
|
2.826318000000 1.530104000000 0.493685000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.148520000000 0.454179000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
B:cc-pVQZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 4 4 3 2 1
|
|
4 4 4 3 2 1
|
|
|
|
2.110533000000 0.742070000000 0.266725000000 0.110391000000
|
|
|
|
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
|
|
|
|
3.505889000000 1.079922000000 0.442990000000 0.188999000000
|
|
|
|
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
|
|
|
|
5.616678000000 1.561377000000 0.638932000000 0.233116000000
|
|
|
|
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
|
|
|
|
3.158485000000 0.645411000000 0.244068000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.475701000000 0.497758000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.791328000000
|
|
|
|
1.000000000000
|
|
|