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117.234730000000 51.956904000000 24.689440000000 12.295171000000 6.244652000000 3.155460000000 1.568049000000 0.748647000000 0.319125000000 0.130000000000 0.053100000000 0.000146200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001403400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008019500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.031004800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.087847800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.185225000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.280825100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.316319800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.257119200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.124068500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.022665300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 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2.560100000000 1.093080000000 0.318424000000 0.100972000000 0.003857000000 -0.000772000000 0.000000000000 -0.085101000000 0.019941000000 0.000000000000 0.404762000000 -0.107210000000 0.000000000000 0.531478000000 -0.172259000000 0.000000000000 0.184012000000 0.008761000000 0.000000000000 0.005764000000 0.569744000000 0.000000000000 -0.000352000000 0.535653000000 1.000000000000 113.509000000000 36.887200000000 13.689300000000 5.389640000000 2.080460000000 0.737568000000 0.307800000000 0.011980000000 0.000000000000 0.079544000000 0.000000000000 0.236755000000 0.000000000000 0.401534000000 0.000000000000 0.406686000000 0.000000000000 0.173162000000 0.000000000000 0.008730000000 1.000000000000 As:cc-pVTZ-PP Peterson's correlation consistent ECP basis set 4 0 1 2 3 5 4 3 1 10 11 9 1 9230.120000000001 1390.340000000000 310.185000000000 38.624200000000 16.288300000000 3.209010000000 1.447920000000 0.419217000000 0.201024000000 0.086236000000 0.000245000000 -0.000087000000 0.000000000000 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0.000000000000 0.076212000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.423700000000 1.000000000000 As:cc-pVQZ-PP Peterson's correlation consistent ECP basis set 5 0 1 2 3 4 6 5 4 2 1 14 11 12 2 1 82731.899999999994 12384.700000000001 2814.410000000000 792.046000000000 246.582000000000 32.678800000000 20.434300000000 10.712000000000 4.064140000000 2.126960000000 1.087680000000 0.411315000000 0.184986000000 0.080359000000 0.000016000000 -0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000126000000 -0.000043000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000628000000 -0.000227000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002302000000 -0.000779000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005670000000 -0.002107000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.177968000000 -0.058584000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.366261000000 0.125976000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.181084000000 0.056064000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.440271000000 -0.168018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.591451000000 -0.340345000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.208147000000 -0.194212000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008429000000 0.417125000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.000755000000 0.624752000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000288000000 0.203990000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 457.740000000000 78.058900000000 35.265500000000 22.040000000000 6.564300000000 3.297540000000 1.626600000000 0.757702000000 0.332590000000 0.142626000000 0.059255000000 0.000321000000 -0.000076000000 0.000000000000 0.000000000000 0.000000000000 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0.000000000000 0.001290000000 0.000000000000 0.000000000000 0.000000000000 0.008817000000 0.000000000000 0.000000000000 0.000000000000 0.037642000000 0.000000000000 0.000000000000 0.000000000000 0.095979000000 0.000000000000 0.000000000000 0.000000000000 0.191737000000 0.000000000000 0.000000000000 0.000000000000 0.281601000000 0.000000000000 0.000000000000 0.000000000000 0.312613000000 0.000000000000 0.000000000000 0.000000000000 0.250359000000 0.000000000000 0.000000000000 0.000000000000 0.118836000000 1.000000000000 0.000000000000 0.000000000000 0.021395000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.644000000000 0.265000000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 0.558500000000 1.000000000000 As:cc-pV5Z-PP Peterson's correlation consistent ECP basis set 6 0 1 2 3 4 5 7 6 5 3 2 1 16 13 13 3 2 1 72721.399999999994 10918.700000000001 2483.490000000000 700.283000000000 220.866000000000 54.862400000000 34.271200000000 21.412200000000 11.209000000000 4.709030000000 2.628020000000 1.377300000000 0.619687000000 0.335222000000 0.158124000000 0.072326000000 0.000019000000 -0.000007000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000147000000 -0.000052000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000731000000 -0.000255000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002577000000 -0.000916000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005901000000 -0.002049000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.010895000000 0.001759000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.188614000000 -0.057219000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.332600000000 0.109026000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.223693000000 0.074812000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.272423000000 -0.104180000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.595157000000 -0.283579000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.353144000000 -0.297476000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.038141000000 0.046987000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.003620000000 0.499641000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.001273000000 0.535469000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 -0.000142000000 0.141773000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1376.840000000000 323.221000000000 72.904500000000 29.835800000000 18.602800000000 7.479220000000 4.073270000000 2.157420000000 1.114570000000 0.510021000000 0.239733000000 0.110571000000 0.049600000000 0.000055000000 -0.000014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000390000000 -0.000096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006136000000 -0.001511000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.040129000000 0.010546000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.064678000000 0.014647000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.204379000000 -0.056821000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.402982000000 -0.107418000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.371723000000 -0.121797000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.148516000000 -0.025855000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.015123000000 0.225080000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000109000000 0.444656000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000286000000 0.380959000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 -0.000076000000 0.103409000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1074.560000000000 326.213000000000 128.470000000000 59.391600000000 29.713600000000 15.263300000000 8.036260000000 4.245850000000 2.228400000000 1.149910000000 0.567315000000 0.246812000000 0.104500000000 0.000078000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000815000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005491000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.026234000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.069497000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.146848000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.234594000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.288383000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.276233000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.188092000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.073856000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.010389000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.769000000000 0.392800000000 0.200700000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.806000000000 0.378100000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 0.693100000000 1.000000000000 As:aug-cc-pVDZ-PP Peterson's correlation consistent ECP basis set 3 0 1 2 5 4 3 9 8 8 2542.810000000000 381.169000000000 40.234200000000 16.121700000000 3.201890000000 1.420960000000 0.321443000000 0.116735000000 0.037000000000 0.001137000000 -0.000390000000 0.000000000000 0.000000000000 0.000000000000 0.006055000000 -0.002190000000 0.000000000000 0.000000000000 0.000000000000 0.084125000000 -0.026853000000 0.000000000000 0.000000000000 0.000000000000 -0.405285000000 0.136878000000 0.000000000000 0.000000000000 0.000000000000 0.712926000000 -0.320457000000 0.000000000000 0.000000000000 0.000000000000 0.473376000000 -0.337391000000 0.000000000000 0.000000000000 0.000000000000 0.018013000000 0.676384000000 1.000000000000 0.000000000000 0.000000000000 -0.003720000000 0.534980000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 99.534900000000 24.119500000000 5.841960000000 2.560100000000 1.093080000000 0.318424000000 0.100972000000 0.030800000000 0.003857000000 -0.000772000000 0.000000000000 0.000000000000 -0.085101000000 0.019941000000 0.000000000000 0.000000000000 0.404762000000 -0.107210000000 0.000000000000 0.000000000000 0.531478000000 -0.172259000000 0.000000000000 0.000000000000 0.184012000000 0.008761000000 0.000000000000 0.000000000000 0.005764000000 0.569744000000 0.000000000000 0.000000000000 -0.000352000000 0.535653000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 113.509000000000 36.887200000000 13.689300000000 5.389640000000 2.080460000000 0.737568000000 0.307800000000 0.100000000000 0.011980000000 0.000000000000 0.000000000000 0.079544000000 0.000000000000 0.000000000000 0.236755000000 0.000000000000 0.000000000000 0.401534000000 0.000000000000 0.000000000000 0.406686000000 0.000000000000 0.000000000000 0.173162000000 0.000000000000 0.000000000000 0.008730000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 As:aug-cc-pVTZ-PP Peterson's correlation consistent ECP basis set 4 0 1 2 3 6 5 4 2 11 12 10 2 9230.120000000001 1390.340000000000 310.185000000000 38.624200000000 16.288300000000 3.209010000000 1.447920000000 0.419217000000 0.201024000000 0.086236000000 0.033000000000 0.000245000000 -0.000087000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001717000000 -0.000580000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005989000000 -0.002216000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.090466000000 -0.028583000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.411195000000 0.137907000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.704410000000 -0.309572000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.473557000000 -0.356448000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.028389000000 0.338345000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.008256000000 0.633088000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.001913000000 0.251613000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 512.552000000000 89.811500000000 23.947100000000 6.135450000000 2.890980000000 1.327670000000 0.481044000000 0.190208000000 0.072008000000 0.529700000000 0.085500000000 0.028200000000 0.000270000000 -0.000078000000 0.000000000000 0.000000000000 0.000000000000 0.003976000000 -0.000824000000 0.000000000000 0.000000000000 0.000000000000 -0.087231000000 0.020832000000 0.000000000000 0.000000000000 0.000000000000 0.351229000000 -0.096229000000 0.000000000000 0.000000000000 0.000000000000 0.503753000000 -0.146876000000 0.000000000000 0.000000000000 0.000000000000 0.252422000000 -0.070903000000 0.000000000000 0.000000000000 0.000000000000 0.021696000000 0.298570000000 0.000000000000 0.000000000000 0.000000000000 -0.002047000000 0.568943000000 0.000000000000 0.000000000000 0.000000000000 0.000582000000 0.289924000000 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 265.444000000000 81.373400000000 33.395600000000 14.410700000000 6.470320000000 2.885820000000 1.249190000000 0.490426000000 0.179800000000 0.064900000000 0.001781000000 0.000000000000 0.000000000000 0.000000000000 0.018513000000 0.000000000000 0.000000000000 0.000000000000 0.076098000000 0.000000000000 0.000000000000 0.000000000000 0.193710000000 0.000000000000 0.000000000000 0.000000000000 0.324512000000 0.000000000000 0.000000000000 0.000000000000 0.368100000000 0.000000000000 0.000000000000 0.000000000000 0.260344000000 0.000000000000 0.000000000000 0.000000000000 0.076212000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.423700000000 0.154200000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 As:aug-cc-pVQZ-PP Peterson's correlation consistent ECP basis set 5 0 1 2 3 4 7 6 5 3 2 15 12 13 3 2 82731.899999999994 12384.700000000001 2814.410000000000 792.046000000000 246.582000000000 32.678800000000 20.434300000000 10.712000000000 4.064140000000 2.126960000000 1.087680000000 0.411315000000 0.184986000000 0.080359000000 0.031600000000 0.000016000000 -0.000006000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000126000000 -0.000043000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000628000000 -0.000227000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002302000000 -0.000779000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005670000000 -0.002107000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.177968000000 -0.058584000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.366261000000 0.125976000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.181084000000 0.056064000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.440271000000 -0.168018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.591451000000 -0.340345000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.208147000000 -0.194212000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008429000000 0.417125000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000755000000 0.624752000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000288000000 0.203990000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 457.740000000000 78.058900000000 35.265500000000 22.040000000000 6.564300000000 3.297540000000 1.626600000000 0.757702000000 0.332590000000 0.142626000000 0.059255000000 0.022100000000 0.000321000000 -0.000076000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005696000000 -0.001486000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.013645000000 0.004320000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.080373000000 0.018223000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.293629000000 -0.081129000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.467482000000 -0.128409000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.309960000000 -0.110818000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.060275000000 0.088902000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000647000000 0.411143000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000776000000 0.486037000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.000194000000 0.178449000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 876.255000000000 265.832000000000 104.547000000000 48.735100000000 23.690700000000 11.912300000000 6.060270000000 3.059610000000 1.519070000000 0.724770000000 0.309087000000 0.126300000000 0.047400000000 0.000123000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001290000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008817000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.037642000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.095979000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.191737000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.281601000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.312613000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.250359000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.118836000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.021395000000 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 0.644000000000 0.265000000000 0.103200000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.558500000000 0.231400000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 As:aug-cc-pV5Z-PP Peterson's correlation consistent ECP basis set 6 0 1 2 3 4 5 8 7 6 4 3 2 17 14 14 4 3 2 72721.399999999994 10918.700000000001 2483.490000000000 700.283000000000 220.866000000000 54.862400000000 34.271200000000 21.412200000000 11.209000000000 4.709030000000 2.628020000000 1.377300000000 0.619687000000 0.335222000000 0.158124000000 0.072326000000 0.029200000000 0.000019000000 -0.000007000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000147000000 -0.000052000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000731000000 -0.000255000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002577000000 -0.000916000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005901000000 -0.002049000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.010895000000 0.001759000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.188614000000 -0.057219000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.332600000000 0.109026000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.223693000000 0.074812000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.272423000000 -0.104180000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.595157000000 -0.283579000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.353144000000 -0.297476000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.038141000000 0.046987000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.003620000000 0.499641000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001273000000 0.535469000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.000142000000 0.141773000000 0.000000000000 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 1376.840000000000 323.221000000000 72.904500000000 29.835800000000 18.602800000000 7.479220000000 4.073270000000 2.157420000000 1.114570000000 0.510021000000 0.239733000000 0.110571000000 0.049600000000 0.019900000000 0.000055000000 -0.000014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000390000000 -0.000096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006136000000 -0.001511000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.040129000000 0.010546000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.064678000000 0.014647000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.204379000000 -0.056821000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.402982000000 -0.107418000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.371723000000 -0.121797000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.148516000000 -0.025855000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.015123000000 0.225080000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000109000000 0.444656000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000286000000 0.380959000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.000076000000 0.103409000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1074.560000000000 326.213000000000 128.470000000000 59.391600000000 29.713600000000 15.263300000000 8.036260000000 4.245850000000 2.228400000000 1.149910000000 0.567315000000 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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 18.154600000000 8.261700000000 3.759700000000 1.710900000000 0.769000000000 0.392800000000 0.200700000000 0.082700000000 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 11.788400000000 4.842800000000 1.989500000000 0.806000000000 0.378100000000 0.162500000000 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 10.343000000000 2.210000000000 0.693100000000 0.330400000000 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 2.257100000000 1.000000000000 As:6-311G Pople's Gaussian basis set 3 0 1 2 8 7 2 15 13 5 381200.000000000000 57240.000000000000 13110.000000000000 3743.000000000000 1238.000000000000 456.300000000000 456.300000000000 181.400000000000 77.070000000000 28.570000000000 12.360000000000 4.117000000000 1.678000000000 0.276100000000 0.110500000000 0.000833270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006219800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.032030000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.127290000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.391320000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.545810000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.180970000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.621800000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.249880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 2528.000000000000 597.300000000000 190.700000000000 70.960000000000 28.890000000000 12.130000000000 12.130000000000 6.533000000000 3.028000000000 1.344000000000 0.582300000000 0.255800000000 0.086510000000 0.022271000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.181990000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.861330000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.343380000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.505980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.261280000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.068536000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.382820000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.605990000000 0.000000000000 0.000000000000 0.000000000000 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 86.050000000000 24.490000000000 8.442000000000 2.981000000000 0.979000000000 0.027989000000 0.000000000000 0.165020000000 0.000000000000 0.437360000000 0.000000000000 0.572550000000 0.000000000000 0.000000000000 1.000000000000 As:6-311G* Pople's Gaussian basis set 3 0 1 2 8 7 3 15 13 6 381200.000000000000 57240.000000000000 13110.000000000000 3743.000000000000 1238.000000000000 456.300000000000 456.300000000000 181.400000000000 77.070000000000 28.570000000000 12.360000000000 4.117000000000 1.678000000000 0.276100000000 0.110500000000 0.000833270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006219800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.032030000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.127290000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.391320000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.545810000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.180970000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.621800000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.249880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 2528.000000000000 597.300000000000 190.700000000000 70.960000000000 28.890000000000 12.130000000000 12.130000000000 6.533000000000 3.028000000000 1.344000000000 0.582300000000 0.255800000000 0.086510000000 0.022271000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.181990000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.861330000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.343380000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.505980000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.261280000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.068536000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.382820000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.605990000000 0.000000000000 0.000000000000 0.000000000000 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 86.050000000000 24.490000000000 8.442000000000 2.981000000000 0.979000000000 0.264000000000 0.027989000000 0.000000000000 0.000000000000 0.165020000000 0.000000000000 0.000000000000 0.437360000000 0.000000000000 0.000000000000 0.572550000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 As:def2-SV(P) Weigend and Ahlrichs' Gaussian basis set 3 0 1 2 5 4 3 14 10 6 100146.525540000002 15036.861711000000 3421.290283300000 966.169657170000 314.873940260000 108.708237900000 209.542389500000 25.038221139000 10.390964343000 18.555090093000 3.128121744900 1.388488507300 0.247143621410 0.091429428670 0.001425834962 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.010930176963 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.054294174610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.189760781530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.387751954530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.304028120400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.111620942040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.646976077620 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.442236086730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.229941905690 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.733191076130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.455336539430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1355.644350700000 319.999292700000 101.677340920000 36.886323845000 13.861115909000 7.426066691200 3.031624718700 1.278307834000 0.375685033560 0.113948054540 0.008918250790 0.000000000000 0.000000000000 0.000000000000 0.067454750717 0.000000000000 0.000000000000 0.000000000000 0.267597721100 0.000000000000 0.000000000000 0.000000000000 0.537768445200 0.000000000000 0.000000000000 0.000000000000 0.359925702440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.340368496370 0.000000000000 0.000000000000 0.000000000000 0.570301493340 0.000000000000 0.000000000000 0.000000000000 0.266061702380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 84.445514539000 24.190416102000 8.404501511900 2.980897074800 0.979092433590 0.293000000000 0.024518402724 0.000000000000 0.000000000000 0.141074546770 0.000000000000 0.000000000000 0.368752289150 0.000000000000 0.000000000000 0.484095613620 0.000000000000 0.000000000000 0.000000000000 0.282502687810 0.000000000000 0.000000000000 0.000000000000 1.000000000000 As:def2-SVP Weigend and Ahlrichs' Gaussian basis set 3 0 1 2 5 4 3 14 10 6 100146.525540000002 15036.861711000000 3421.290283300000 966.169657170000 314.873940260000 108.708237900000 209.542389500000 25.038221139000 10.390964343000 18.555090093000 3.128121744900 1.388488507300 0.247143621410 0.091429428670 0.001425834962 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.010930176963 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.054294174610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.189760781530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.387751954530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.304028120400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.111620942040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.646976077620 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.442236086730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.229941905690 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.733191076130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.455336539430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1355.644350700000 319.999292700000 101.677340920000 36.886323845000 13.861115909000 7.426066691200 3.031624718700 1.278307834000 0.375685033560 0.113948054540 0.008918250790 0.000000000000 0.000000000000 0.000000000000 0.067454750717 0.000000000000 0.000000000000 0.000000000000 0.267597721100 0.000000000000 0.000000000000 0.000000000000 0.537768445200 0.000000000000 0.000000000000 0.000000000000 0.359925702440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.340368496370 0.000000000000 0.000000000000 0.000000000000 0.570301493340 0.000000000000 0.000000000000 0.000000000000 0.266061702380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 84.445514539000 24.190416102000 8.404501511900 2.980897074800 0.979092433590 0.293000000000 0.024518402724 0.000000000000 0.000000000000 0.141074546770 0.000000000000 0.000000000000 0.368752289150 0.000000000000 0.000000000000 0.484095613620 0.000000000000 0.000000000000 0.000000000000 0.282502687810 0.000000000000 0.000000000000 0.000000000000 1.000000000000 As:def2-TZVP Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 5 4 1 17 13 8 1 498032.421580000024 74656.868742999999 16990.960004000000 4809.620032100000 1566.288705500000 563.213604990000 219.111799780000 86.866061030000 538.195124790000 167.148502240000 27.605517159000 11.947858521000 18.538023133000 3.201898573900 1.435652207700 0.318378052000 0.116226321860 0.000227401969 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001763281641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.009172804038 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.037337829344 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.121995361170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.291374753240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.423263514790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.229214642780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.025254197297 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.119154611150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.546284959800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.530015209760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.234791881360 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.691670534280 0.000000000000 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 2678.942154600000 634.617658400000 203.939676060000 76.323890369000 30.664124943000 12.505056732000 49.256229549000 7.727489146600 3.541049347600 1.698558550100 0.768480710440 0.300508232600 0.098190639437 0.002331895529 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.019042149977 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.090229744913 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.261690376930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.418571681550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.234478301900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.021235539870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.304702066680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.528883731070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.372722509550 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 135.332893050000 39.860212744000 14.446428359000 5.643290035600 2.166818862300 0.765149705690 0.424346530000 0.163315270000 0.009929114411 0.000000000000 0.000000000000 0.000000000000 0.066568843496 0.000000000000 0.000000000000 0.000000000000 0.222757683070 0.000000000000 0.000000000000 0.000000000000 0.403092243820 0.000000000000 0.000000000000 0.000000000000 0.416716679460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.189355022880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.432719410000 1.000000000000 As:def2-TZVPP Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 5 4 1 17 13 8 1 498032.421580000024 74656.868742999999 16990.960004000000 4809.620032100000 1566.288705500000 563.213604990000 219.111799780000 86.866061030000 538.195124790000 167.148502240000 27.605517159000 11.947858521000 18.538023133000 3.201898573900 1.435652207700 0.318378052000 0.116226321860 0.000227401969 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001763281641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.009172804038 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.037337829344 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.121995361170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.291374753240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.423263514790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.229214642780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.025254197297 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.119154611150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.546284959800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.530015209760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.234791881360 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.691670534280 0.000000000000 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 2678.942154600000 634.617658400000 203.939676060000 76.323890369000 30.664124943000 12.505056732000 49.256229549000 7.727489146600 3.541049347600 1.698558550100 0.768480710440 0.300508232600 0.098190639437 0.002331895529 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.019042149977 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.090229744913 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.261690376930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.418571681550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.234478301900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.021235539870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.304702066680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.528883731070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.372722509550 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 135.332893050000 39.860212744000 14.446428359000 5.643290035600 2.166818862300 0.765149705690 0.424346530000 0.163315270000 0.009929114411 0.000000000000 0.000000000000 0.000000000000 0.066568843496 0.000000000000 0.000000000000 0.000000000000 0.222757683070 0.000000000000 0.000000000000 0.000000000000 0.403092243820 0.000000000000 0.000000000000 0.000000000000 0.416716679460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.189355022880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.432719410000 1.000000000000 As:def2-QZVP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 11 7 4 2 1 24 20 10 2 1 8217482.619800000452 1230500.371999999974 280225.866480000026 79482.509414999993 25963.783350999998 9381.401019299999 3660.491197200000 1518.235602400000 661.800989200000 300.586421270000 141.111372960000 2577.087058000000 798.078722770000 306.575749480000 132.275588020000 67.448702235000 29.209180441000 14.156509326000 6.556150668200 3.139284723800 1.429463105000 0.411033908850 0.200324533100 0.085669928850 0.000007059062 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000054880890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000288091647 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001212977946 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004391455988 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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0.000000000000 0.000000000000 0.000000000000 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 479.325996120000 143.960648550000 55.548909224000 23.927581006000 10.988194172000 5.148935626200 2.383681089200 1.068820466700 0.433056937420 0.170000000000 0.000717228002 0.000000000000 0.000000000000 0.000000000000 0.006441922305 0.000000000000 0.000000000000 0.000000000000 0.031776498964 0.000000000000 0.000000000000 0.000000000000 0.102762491680 0.000000000000 0.000000000000 0.000000000000 0.227109528430 0.000000000000 0.000000000000 0.000000000000 0.334774741180 0.000000000000 0.000000000000 0.000000000000 0.341759860710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.214628916440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.264000000000 0.644000000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 0.546500000000 1.000000000000 As:def2-QZVPP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 11 7 4 4 1 24 20 10 4 1 8217482.619800000452 1230500.371999999974 280225.866480000026 79482.509414999993 25963.783350999998 9381.401019299999 3660.491197200000 1518.235602400000 661.800989200000 300.586421270000 141.111372960000 2577.087058000000 798.078722770000 306.575749480000 132.275588020000 67.448702235000 29.209180441000 14.156509326000 6.556150668200 3.139284723800 1.429463105000 0.411033908850 0.200324533100 0.085669928850 0.000007059062 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000054880890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000288091647 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001212977946 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004391455988 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.014125362961 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.040657915618 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5972.560138100000 1941.912318300000 743.593811040000 315.638280520000 143.968789250000 69.068683164000 34.254305629000 17.371746759000 8.763455562800 228.490245820000 86.313555488000 36.751366267000 8.536514946400 4.193512859900 2.046498041700 0.980000000000 0.405343406180 0.166550704710 0.065981706123 0.000054758168 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000485724625 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002790808562 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.012201505962 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.042666285138 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.118709191410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.249094070230 0.000000000000 0.000000000000 0.000000000000 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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 479.325996120000 143.960648550000 55.548909224000 23.927581006000 10.988194172000 5.148935626200 2.383681089200 1.068820466700 0.433056937420 0.170000000000 0.000717228002 0.000000000000 0.000000000000 0.000000000000 0.006441922305 0.000000000000 0.000000000000 0.000000000000 0.031776498964 0.000000000000 0.000000000000 0.000000000000 0.102762491680 0.000000000000 0.000000000000 0.000000000000 0.227109528430 0.000000000000 0.000000000000 0.000000000000 0.334774741180 0.000000000000 0.000000000000 0.000000000000 0.341759860710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.214628916440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 10.181096831000 3.128070455000 0.264000000000 0.644000000000 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 0.546500000000 1.000000000000 As:def2-SVPD Weigend and Ahlrichs' Gaussian basis set 3 0 1 2 6 4 4 15 10 7 100146.525540000002 15036.861711000000 3421.290283300000 966.169657170000 314.873940260000 108.708237900000 209.542389500000 25.038221139000 10.390964343000 18.555090093000 3.128121744900 1.388488507300 0.247143621410 0.091429428670 0.055939685220 0.001425834962 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.010930176963 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.054294174610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.189760781530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.387751954530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.304028120400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.111620942040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.646976077620 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.442236086730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.229941905690 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.733191076130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.455336539430 0.000000000000 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 1355.644350700000 319.999292700000 101.677340920000 36.886323845000 13.861115909000 7.426066691200 3.031624718700 1.278307834000 0.375685033560 0.113948054540 0.008918250790 0.000000000000 0.000000000000 0.000000000000 0.067454750717 0.000000000000 0.000000000000 0.000000000000 0.267597721100 0.000000000000 0.000000000000 0.000000000000 0.537768445200 0.000000000000 0.000000000000 0.000000000000 0.359925702440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.340368496370 0.000000000000 0.000000000000 0.000000000000 0.570301493340 0.000000000000 0.000000000000 0.000000000000 0.266061702380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 84.445514539000 24.190416102000 8.404501511900 2.980897074800 0.979092433590 0.293000000000 0.084097628016 0.024518402724 0.000000000000 0.000000000000 0.000000000000 0.141074546770 0.000000000000 0.000000000000 0.000000000000 0.368752289150 0.000000000000 0.000000000000 0.000000000000 0.484095613620 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.282502687810 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 As:def2-TZVPD Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 7 5 5 1 18 13 9 1 498032.421580000024 74656.868742999999 16990.960004000000 4809.620032100000 1566.288705500000 563.213604990000 219.111799780000 86.866061030000 538.195124790000 167.148502240000 27.605517159000 11.947858521000 18.538023133000 3.201898573900 1.435652207700 0.318378052000 0.116226321860 0.050450200093 0.000227401969 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001763281641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.009172804038 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.037337829344 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.121995361170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.291374753240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.423263514790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.229214642780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.025254197297 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.119154611150 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.546284959800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.530015209760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.234791881360 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.691670534280 0.000000000000 0.000000000000 0.000000000000 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 2678.942154600000 634.617658400000 203.939676060000 76.323890369000 30.664124943000 12.505056732000 49.256229549000 7.727489146600 3.541049347600 1.698558550100 0.768480710440 0.300508232600 0.098190639437 0.002331895529 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.019042149977 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.090229744913 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.261690376930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.418571681550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.234478301900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.021235539870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.304702066680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.528883731070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.372722509550 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 135.332893050000 39.860212744000 14.446428359000 5.643290035600 2.166818862300 0.765149705690 0.424346530000 0.163315270000 0.067575334568 0.009929114411 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.066568843496 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.222757683070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.403092243820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.416716679460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.189355022880 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 0.432719410000 1.000000000000 As:def2-TZVPPD Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 7 5 5 1 18 13 9 1 498032.421580000024 74656.868742999999 16990.960004000000 4809.620032100000 1566.288705500000 563.213604990000 219.111799780000 86.866061030000 538.195124790000 167.148502240000 27.605517159000 11.947858521000 18.538023133000 3.201898573900 1.435652207700 0.318378052000 0.116226321860 0.050450200093 0.000227401969 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001763281641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.009172804038 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.037337829344 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.121995361170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.291374753240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.423263514790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.229214642780 0.000000000000 0.000000000000 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0.000000000000 0.000000000000 0.372722509550 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 135.332893050000 39.860212744000 14.446428359000 5.643290035600 2.166818862300 0.765149705690 0.424346530000 0.163315270000 0.067575334568 0.009929114411 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.066568843496 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.222757683070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.403092243820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.416716679460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.189355022880 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 0.432719410000 1.000000000000 As:def2-QZVPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 12 7 5 2 1 25 20 11 2 1 8217482.619800000452 1230500.371999999974 280225.866480000026 79482.509414999993 25963.783350999998 9381.401019299999 3660.491197200000 1518.235602400000 661.800989200000 300.586421270000 141.111372960000 2577.087058000000 798.078722770000 306.575749480000 132.275588020000 67.448702235000 29.209180441000 14.156509326000 6.556150668200 3.139284723800 1.429463105000 0.411033908850 0.200324533100 0.085669928850 0.038271633092 0.000007059062 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000054880890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000288091647 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001212977946 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004391455988 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.014125362961 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.040657915618 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.103003826330 0.000000000000 0.000000000000 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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 25198.504278000000 5972.560138100000 1941.912318300000 743.593811040000 315.638280520000 143.968789250000 69.068683164000 34.254305629000 17.371746759000 8.763455562800 228.490245820000 86.313555488000 36.751366267000 8.536514946400 4.193512859900 2.046498041700 0.980000000000 0.405343406180 0.166550704710 0.065981706123 0.000054758168 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000485724625 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002790808562 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.012201505962 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.042666285138 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.118709191410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.249094070230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.360613569030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.293922418320 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.097829057366 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.002490014076 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.019482515843 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.061495071038 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.472580650620 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.023606507900 0.000000000000 0.000000000000 0.000000000000 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 479.325996120000 143.960648550000 55.548909224000 23.927581006000 10.988194172000 5.148935626200 2.383681089200 1.068820466700 0.433056937420 0.170000000000 0.060336766779 0.000717228002 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006441922305 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.031776498964 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.102762491680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.227109528430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.334774741180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.341759860710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.214628916440 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 0.264000000000 0.644000000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 0.546500000000 1.000000000000 As:def2-QZVPPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 12 7 5 4 1 25 20 11 4 1 8217482.619800000452 1230500.371999999974 280225.866480000026 79482.509414999993 25963.783350999998 9381.401019299999 3660.491197200000 1518.235602400000 661.800989200000 300.586421270000 141.111372960000 2577.087058000000 798.078722770000 306.575749480000 132.275588020000 67.448702235000 29.209180441000 14.156509326000 6.556150668200 3.139284723800 1.429463105000 0.411033908850 0.200324533100 0.085669928850 0.038271633092 0.000007059062 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000054880890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000288091647 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001212977946 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004391455988 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.014125362961 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.040657915618 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.103003826330 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.217300771010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.339957514120 0.000000000000 0.000000000000 0.000000000000 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8.763455562800 228.490245820000 86.313555488000 36.751366267000 8.536514946400 4.193512859900 2.046498041700 0.980000000000 0.405343406180 0.166550704710 0.065981706123 0.000054758168 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000485724625 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002790808562 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.012201505962 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.042666285138 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.118709191410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.249094070230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.360613569030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.293922418320 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.097829057366 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.002490014076 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.019482515843 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.061495071038 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.472580650620 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.023606507900 0.000000000000 0.000000000000 0.000000000000 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 479.325996120000 143.960648550000 55.548909224000 23.927581006000 10.988194172000 5.148935626200 2.383681089200 1.068820466700 0.433056937420 0.170000000000 0.060336766779 0.000717228002 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006441922305 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.031776498964 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.102762491680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.227109528430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.334774741180 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.341759860710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.214628916440 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 10.181096831000 3.128070455000 0.264000000000 0.644000000000 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 0.546500000000 1.000000000000 As:LANL2DZ Hay and Wadt's LANL2DZ Gaussian basis set 2 0 1 2 2 3 3 0.963500000000 0.542700000000 0.140700000000 -2.670954900000 0.000000000000 2.938789200000 0.000000000000 0.000000000000 1.000000000000 2.084000000000 0.322400000000 0.102000000000 -0.113710000000 0.000000000000 1.038026600000 0.000000000000 0.000000000000 1.000000000000 As:cc-pVDZ-RI Weigend's auxiliary basis set 5 0 1 2 3 4 9 8 7 4 2 9 8 7 4 2 245.631864620000 38.108337692000 18.972720587000 12.648480392000 2.554462728100 1.702975152100 0.935052314840 0.319467905010 0.212978603340 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 68.356011700000 20.134400531000 6.620583828700 2.514237097800 1.012443268100 0.589867263720 0.240716132990 0.110980668240 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 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0.000000000000 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 98.380989753000 10.147197193000 1.742542197500 0.527208562530 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 13.262440830000 1.160591173800 1.000000000000 0.000000000000 0.000000000000 1.000000000000 As:cc-pVTZ-RI Weigend's auxiliary basis set 6 0 1 2 3 4 5 10 9 8 6 4 1 10 9 8 6 4 1 78.079329988000 34.061560726000 14.656203812000 5.946256462000 3.964170974700 1.732618589000 0.607321966330 0.412968595840 0.290771249310 0.126971278780 1.000000000000 0.000000000000 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0.677672767390 0.343772649860 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 28.200520638000 9.619642792900 1.793999675000 0.642773520150 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 1.682842430600 1.000000000000 As:cc-pVQZ-RI Weigend's auxiliary basis set 7 0 1 2 3 4 5 6 11 10 9 7 5 3 1 11 10 9 7 5 3 1 119.327273110000 23.378687830000 15.645045020000 10.430030020000 2.719474290000 1.669450070000 0.869423540000 0.579060030000 0.241355480000 0.129290810000 0.060534920000 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 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0.000000000000 0.000000000000 0.000000000000 1.000000000000 123.032993720000 38.352085945000 9.103359984800 2.984404542000 1.674662490800 0.734486545750 0.389773056600 0.186660056350 0.064849366300 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 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0.000000000000 0.000000000000 0.000000000000 0.037142600000 7.263731500000 2.415170500000 0.819282600000 0.281334700000 0.097005200000 0.010001500000 0.000000000000 0.000000000000 0.000000000000 -0.027959000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.029185100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.024633100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000127000000 22.861340500000 7.421910300000 2.480910200000 0.844300100000 0.289075200000 -0.002861500000 0.000000000000 0.000000000000 0.011449100000 0.000000000000 0.000000000000 -0.012030300000 0.000000000000 0.000000000000 0.000000000000 0.011433900000 0.000000000000 0.000000000000 0.000000000000 -0.006937500000 2.800842700000 0.955853800000 0.326207400000 -0.002930000000 0.000000000000 0.006438800000 0.000000000000 0.000000000000 0.002526000000 0.892072600000 -0.002923400000 As:LANL2DZ-ECP-28 LANL2DZ ECP * NCORE = 28 LMAX =3 f-ul -28.000000000000 1 375.474880300000 -198.368735700000 2 72.655476900000 -60.456379800000 2 15.916267700000 -22.318827400000 2 4.642025100000 -2.163829000000 2 1.478918200000 s-ul 3.000000000000 0 105.885387000000 31.848677700000 1 62.595184600000 200.995821500000 2 34.501743100000 102.638760400000 2 10.375859400000 34.184535900000 2 2.537934700000 p-ul 5.000000000000 0 37.647144000000 24.250574700000 1 17.203466500000 48.917496300000 2 18.907570900000 66.533225900000 2 6.815345200000 19.657766600000 2 2.061185300000 d-ul 3.000000000000 0 52.073133500000 23.346071200000 1 28.003782400000 80.785491900000 2 14.705120800000 40.268134700000 2 4.797319400000 4.833279000000 2 1.106276300000 * As:MCDHF-ECP-10 Stuttgart-Koeln MCDFH ECP * NCORE = 10 LMAX =4 g-ul 0.000000000000 2 1.000000000000 s-ul 370.114025000000 2 28.725122000000 9.349296000000 2 6.767681000000 p-ul 99.142103000000 2 45.331064000000 198.307880000000 2 44.767415000000 28.383073000000 2 19.539090000000 56.871464000000 2 18.973471000000 d-ul -18.485145000000 2 51.057152000000 -28.113530000000 2 50.151340000000 -1.223895000000 2 16.108936000000 -1.345765000000 2 14.672223000000 0.101757000000 2 3.851927000000 0.170338000000 2 3.813502000000 f-ul -0.775230000000 2 11.940584000000 -2.157259000000 2 17.761160000000 *