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easyconfigs-it4i/m/MRCC/mrcc_files/2/BASIS/Fe
Lukas Krupcik eb1ea94130 merge master
2024-07-25 10:27:17 +02:00

2607 lines
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Fe:cc-pVDZ
Dunning's correlation consistent basis set
4
0 1 2 3
6 5 3 1
20 16 8 2
4316265.000000000000 646342.400000000023 147089.700000000012 41661.519999999997 13590.770000000000 4905.750000000000 1912.746000000000 792.604300000000 344.806500000000 155.899900000000 72.230910000000 32.725060000000 15.667620000000 7.503483000000 3.312223000000 1.558471000000 0.683914000000 0.146757000000 0.070583000000 0.031449000000
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Fe:cc-pVTZ
Dunning's correlation consistent basis set
5
0 1 2 3 4
7 6 4 2 1
20 16 8 2 1
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2.089700000000
1.000000000000
Fe:cc-pVQZ
Dunning's correlation consistent basis set
6
0 1 2 3 4 5
8 7 5 3 2 1
22 18 11 3 2 1
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Fe:cc-pV5Z
Dunning's correlation consistent basis set
7
0 1 2 3 4 5 6
9 8 6 4 3 2 1
28 20 12 4 3 2 1
149769000.000000000000 26722500.000000000000 5959000.000000000000 1593610.000000000000 493464.000000000000 171790.000000000000 65620.899999999994 26965.599999999999 11735.299999999999 5343.430000000000 2522.500000000000 1226.430000000000 611.269000000000 311.308000000000 161.624000000000 85.376700000000 45.791100000000 24.867700000000 13.620200000000 7.481060000000 4.088170000000 2.199050000000 1.148150000000 0.577265000000 0.197635000000 0.108986000000 0.053216000000 0.025571000000
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489.115000000000 147.208000000000 57.127800000000 25.042900000000 11.667200000000 5.682500000000 2.813250000000 1.377330000000 0.656534000000 0.300700000000 0.130187000000 0.051582000000
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0.030308000000 -0.033813000000 0.050113000000 -0.070772000000 -0.090876000000 0.000000000000
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7.538400000000 2.622900000000 0.912600000000 0.317500000000
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
5.832400000000 1.970400000000 0.665700000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
4.260000000000 1.315600000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
3.150200000000
1.000000000000
Fe:aug-cc-pVDZ
Dunning's correlation consistent basis set
4
0 1 2 3
7 6 4 2
21 17 9 3
4316265.000000000000 646342.400000000023 147089.700000000012 41661.519999999997 13590.770000000000 4905.750000000000 1912.746000000000 792.604300000000 344.806500000000 155.899900000000 72.230910000000 32.725060000000 15.667620000000 7.503483000000 3.312223000000 1.558471000000 0.683914000000 0.146757000000 0.070583000000 0.031449000000 0.014010000000
0.000008048800 -0.000004156000 0.000000953220 -0.000000206300 -0.000000400940 0.000000000000 0.000000000000
0.000062583000 -0.000032314000 0.000007414600 -0.000001604200 -0.000003189300 0.000000000000 0.000000000000
0.000329020000 -0.000169950000 0.000038984000 -0.000008438400 -0.000016231000 0.000000000000 0.000000000000
0.001387400000 -0.000717140000 0.000164720000 -0.000035632000 -0.000071579000 0.000000000000 0.000000000000
0.005023300000 -0.002603600000 0.000598600000 -0.000129600000 -0.000246400000 0.000000000000 0.000000000000
0.016101000000 -0.008399100000 0.001942400000 -0.000420150000 -0.000854490000 0.000000000000 0.000000000000
0.045900000000 -0.024341000000 0.005687200000 -0.001232000000 -0.002307600000 0.000000000000 0.000000000000
0.113620000000 -0.062519000000 0.015013000000 -0.003248900000 -0.006728300000 0.000000000000 0.000000000000
0.228390000000 -0.136590000000 0.034525000000 -0.007493700000 -0.013662000000 0.000000000000 0.000000000000
0.322120000000 -0.231270000000 0.064958000000 -0.014101000000 -0.030622000000 0.000000000000 0.000000000000
0.238370000000 -0.238370000000 0.077162000000 -0.016916000000 -0.026311000000 0.000000000000 0.000000000000
0.074047000000 0.031238000000 -0.018734000000 0.004219000000 -0.009760200000 0.000000000000 0.000000000000
0.092142000000 0.508680000000 -0.300920000000 0.068338000000 0.180190000000 0.000000000000 0.000000000000
0.093398000000 0.498770000000 -0.455470000000 0.109820000000 0.152960000000 0.000000000000 0.000000000000
0.015740000000 0.090336000000 0.128650000000 -0.040090000000 0.055054000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.000041000000 -0.000015000000 0.000003000000 0.000005000000 0.000000000000 0.000000000000
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0.208080000000 -0.079989000000 0.017733000000 0.025792000000 0.000000000000 0.000000000000
0.332330000000 -0.134640000000 0.030055000000 0.044818000000 0.000000000000 0.000000000000
0.332990000000 -0.138600000000 0.031094000000 0.044598000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
113.344000000000 33.641400000000 12.331000000000 4.994780000000 2.072800000000 0.830753000000 0.309178000000 0.100130000000 0.032430000000
0.003530000000 -0.003890000000 0.000000000000 0.000000000000
0.025784000000 -0.028442000000 0.000000000000 0.000000000000
0.099119000000 -0.112430000000 0.000000000000 0.000000000000
0.239070000000 -0.274260000000 0.000000000000 0.000000000000
0.357200000000 -0.315550000000 0.000000000000 0.000000000000
0.362190000000 0.057109000000 0.000000000000 0.000000000000
0.236460000000 0.563600000000 0.000000000000 0.000000000000
0.060118000000 0.384640000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.224300000000 0.775800000000 0.274900000000
0.422250000000 0.000000000000
0.771470000000 0.000000000000
0.000000000000 1.000000000000
Fe:aug-cc-pVTZ
Dunning's correlation consistent basis set
5
0 1 2 3 4
8 7 5 3 2
21 17 9 3 2
4316265.000000000000 646342.400000000023 147089.700000000012 41661.519999999997 13590.770000000000 4905.750000000000 1912.746000000000 792.604300000000 344.806500000000 155.899900000000 72.230910000000 32.725060000000 15.667620000000 7.503483000000 3.312223000000 1.558471000000 0.683914000000 0.146757000000 0.070583000000 0.031449000000 0.014010000000
0.000008049000 -0.000004156000 0.000000953000 -0.000000206000 -0.000000401000 -0.000000697000 0.000000000000 0.000000000000
0.000062583000 -0.000032314000 0.000007415000 -0.000001604000 -0.000003189000 -0.000005568000 0.000000000000 0.000000000000
0.000329024000 -0.000169953000 0.000038984000 -0.000008438000 -0.000016231000 -0.000028137000 0.000000000000 0.000000000000
0.001387355000 -0.000717137000 0.000164715000 -0.000035632000 -0.000071579000 -0.000125242000 0.000000000000 0.000000000000
0.005023256000 -0.002603625000 0.000598598000 -0.000129600000 -0.000246396000 -0.000426079000 0.000000000000 0.000000000000
0.016101400000 -0.008399109000 0.001942390000 -0.000420153000 -0.000854491000 -0.001499060000 0.000000000000 0.000000000000
0.045900340000 -0.024341090000 0.005687237000 -0.001231954000 -0.002307593000 -0.003979103000 0.000000000000 0.000000000000
0.113615400000 -0.062519480000 0.015013290000 -0.003248922000 -0.006728292000 -0.011856860000 0.000000000000 0.000000000000
0.228386900000 -0.136592900000 0.034524550000 -0.007493717000 -0.013661650000 -0.023467340000 0.000000000000 0.000000000000
0.322115900000 -0.231270700000 0.064958200000 -0.014101020000 -0.030622400000 -0.054677360000 0.000000000000 0.000000000000
0.238366100000 -0.238373400000 0.077161940000 -0.016916000000 -0.026311370000 -0.043938200000 0.000000000000 0.000000000000
0.074046670000 0.031238370000 -0.018734110000 0.004218996000 -0.009760183000 -0.023761030000 0.000000000000 0.000000000000
0.092141970000 0.508681800000 -0.300918500000 0.068338100000 0.180190600000 0.343592800000 0.000000000000 0.000000000000
0.093397900000 0.498769500000 -0.455466100000 0.109820100000 0.152963400000 0.319296000000 0.000000000000 0.000000000000
0.015739650000 0.090335520000 0.128646300000 -0.040090050000 0.055054130000 -0.134320700000 0.000000000000 0.000000000000
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0.000053763000 0.000231245000 0.405174300000 -0.246513500000 0.258681300000 2.571142000000 0.000000000000 0.000000000000
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0.000043196000 0.000499226000 -0.008343566000 0.574832100000 -0.933324000000 -1.832452000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
17745.689999999999 4200.721000000000 1364.429000000000 522.080600000000 221.459500000000 100.909600000000 48.401150000000 23.985360000000 12.182500000000 6.242298000000 3.110944000000 1.509958000000 0.710845000000 0.273190000000 0.104233000000 0.038291000000 0.014070000000
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0.000369000000 -0.000130000000 0.000029000000 0.000042000000 0.000087000000 0.000000000000 0.000000000000
0.002129000000 -0.000751000000 0.000165000000 0.000241000000 0.000541000000 0.000000000000 0.000000000000
0.009369000000 -0.003329000000 0.000734000000 0.001085000000 0.002226000000 0.000000000000 0.000000000000
0.033097000000 -0.011912000000 0.002626000000 0.003831000000 0.008593000000 0.000000000000 0.000000000000
0.094431000000 -0.034933000000 0.007725000000 0.011423000000 0.023339000000 0.000000000000 0.000000000000
0.208077000000 -0.079989000000 0.017733000000 0.025792000000 0.058844000000 0.000000000000 0.000000000000
0.332333000000 -0.134636000000 0.030055000000 0.044818000000 0.088289000000 0.000000000000 0.000000000000
0.332987000000 -0.138598000000 0.031094000000 0.044598000000 0.123192000000 0.000000000000 0.000000000000
0.156843000000 0.030278000000 -0.010048000000 -0.011177000000 -0.063186000000 0.000000000000 0.000000000000
0.021549000000 0.333216000000 -0.088306000000 -0.138134000000 -0.354902000000 0.000000000000 0.000000000000
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0.000029000000 -0.003249000000 0.573061000000 0.640239000000 -0.901705000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
113.344000000000 33.641400000000 12.331000000000 4.994780000000 2.072800000000 0.830753000000 0.309178000000 0.100130000000 0.032430000000
0.003530000000 -0.003890000000 0.005695000000 0.000000000000 0.000000000000
0.025784000000 -0.028442000000 0.042001000000 0.000000000000 0.000000000000
0.099119000000 -0.112429000000 0.173540000000 0.000000000000 0.000000000000
0.239073000000 -0.274257000000 0.410157000000 0.000000000000 0.000000000000
0.357199000000 -0.315546000000 0.113252000000 0.000000000000 0.000000000000
0.362188000000 0.057109000000 -0.769680000000 0.000000000000 0.000000000000
0.236461000000 0.563604000000 -0.031643000000 0.000000000000 0.000000000000
0.060118000000 0.384637000000 0.713797000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.275800000000 0.792000000000 0.274900000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.089700000000 0.787160000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:aug-cc-pVQZ
Dunning's correlation consistent basis set
6
0 1 2 3 4 5
9 8 6 4 3 2
23 19 12 4 3 2
13277140.000000000000 1987888.000000000000 452387.099999999977 128143.699999999997 41809.169999999998 15095.330000000000 5888.438000000000 2442.876000000000 1065.857000000000 484.909600000000 228.458500000000 110.745300000000 54.431160000000 25.010960000000 12.592620000000 6.323202000000 2.883384000000 1.382868000000 0.632201000000 0.149238000000 0.068494000000 0.030381000000 0.013480000000
0.000001977000 -0.000001020000 0.000000234000 -0.000000051000 -0.000000100000 -0.000000168000 -0.000000198000 0.000000000000 0.000000000000
0.000015369000 -0.000007935000 0.000001822000 -0.000000394000 -0.000000793000 -0.000001337000 -0.000001454000 0.000000000000 0.000000000000
0.000080856000 -0.000041733000 0.000009571000 -0.000002070000 -0.000004032000 -0.000006790000 -0.000008297000 0.000000000000 0.000000000000
0.000341525000 -0.000176425000 0.000040527000 -0.000008766000 -0.000017809000 -0.000030059000 -0.000031477000 0.000000000000 0.000000000000
0.001243883000 -0.000642638000 0.000147453000 -0.000031895000 -0.000061420000 -0.000103390000 -0.000131251000 0.000000000000 0.000000000000
0.004047547000 -0.002097440000 0.000483033000 -0.000104491000 -0.000214730000 -0.000362637000 -0.000363185000 0.000000000000 0.000000000000
0.011988480000 -0.006238750000 0.001438609000 -0.000311211000 -0.000591254000 -0.000994736000 -0.001321103000 0.000000000000 0.000000000000
0.032373580000 -0.017074920000 0.003983915000 -0.000862018000 -0.001797193000 -0.003038134000 -0.002874345000 0.000000000000 0.000000000000
0.078548280000 -0.042485700000 0.010063550000 -0.002178129000 -0.004061089000 -0.006831095000 -0.009655667000 0.000000000000 0.000000000000
0.163739600000 -0.093922940000 0.023206100000 -0.005026970000 -0.010734190000 -0.018191720000 -0.015650780000 0.000000000000 0.000000000000
0.268733500000 -0.173055400000 0.045667800000 -0.009908113000 -0.017734640000 -0.029875750000 -0.048182100000 0.000000000000 0.000000000000
0.289631700000 -0.238662600000 0.071693220000 -0.015613570000 -0.035863380000 -0.061290760000 -0.038019450000 0.000000000000 0.000000000000
0.155423500000 -0.162397100000 0.054210180000 -0.011877310000 -0.013740020000 -0.023025940000 -0.097896640000 0.000000000000 0.000000000000
0.062843310000 0.186934500000 -0.091637760000 0.020312460000 0.016453240000 0.027016710000 0.199089800000 0.000000000000 0.000000000000
0.099279720000 0.549568600000 -0.369321900000 0.085602910000 0.232274900000 0.422996700000 0.202001300000 0.000000000000 0.000000000000
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0.000001483000 -0.000029904000 0.002512001000 0.276225300000 -0.681640700000 1.469516000000 -2.518672000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
38282.050000000003 9061.556000000000 2944.450000000000 1128.158000000000 480.338000000000 220.136800000000 106.548200000000 53.742620000000 27.863180000000 14.743820000000 7.893351000000 4.179497000000 2.165669000000 1.097240000000 0.536085000000 0.202374000000 0.081742000000 0.032662000000 0.013050000000
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0.030644000000 -0.011042000000 0.002391000000 0.003585000000 0.007260000000 -0.010714000000 0.000000000000 0.000000000000
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338.506000000000 101.492000000000 39.186700000000 16.903400000000 7.762960000000 3.698870000000 1.759630000000 0.816651000000 0.363821000000 0.152541000000 0.057991000000 0.022050000000
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0.003229000000 -0.003576000000 -0.005185000000 -0.007124000000 0.000000000000 0.000000000000
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0.055133000000 -0.062090000000 -0.093079000000 -0.133567000000 0.000000000000 0.000000000000
0.137502000000 -0.159287000000 -0.248297000000 -0.415211000000 0.000000000000 0.000000000000
0.242595000000 -0.269776000000 -0.349823000000 -0.279369000000 0.000000000000 0.000000000000
0.308523000000 -0.238997000000 0.036922000000 0.927665000000 0.000000000000 0.000000000000
0.299814000000 0.061985000000 0.649472000000 0.185589000000 0.000000000000 0.000000000000
0.215048000000 0.413657000000 0.234238000000 -1.079616000000 0.000000000000 0.000000000000
0.092577000000 0.434878000000 -0.609745000000 0.419709000000 0.000000000000 0.000000000000
0.011908000000 0.114219000000 -0.262202000000 0.403809000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.198200000000 1.550400000000 0.462400000000 0.155140000000
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
3.794400000000 1.066800000000 0.407380000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.384200000000 0.958780000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:aug-cc-pV5Z
Dunning's correlation consistent basis set
7
0 1 2 3 4 5 6
10 9 7 5 4 3 1
29 21 13 5 4 3 1
149769000.000000000000 26722500.000000000000 5959000.000000000000 1593610.000000000000 493464.000000000000 171790.000000000000 65620.899999999994 26965.599999999999 11735.299999999999 5343.430000000000 2522.500000000000 1226.430000000000 611.269000000000 311.308000000000 161.624000000000 85.376700000000 45.791100000000 24.867700000000 13.620200000000 7.481060000000 4.088170000000 2.199050000000 1.148150000000 0.577265000000 0.197635000000 0.108986000000 0.053216000000 0.025571000000 0.012290000000
0.000000087000 -0.000000045000 0.000000010000 -0.000000002000 -0.000000004000 -0.000000007000 0.000000009000 -0.000000011000 0.000000000000 0.000000000000
0.000000578000 -0.000000298000 0.000000068000 -0.000000015000 -0.000000029000 -0.000000048000 0.000000061000 -0.000000071000 0.000000000000 0.000000000000
0.000003352000 -0.000001729000 0.000000397000 -0.000000086000 -0.000000172000 -0.000000284000 0.000000348000 -0.000000408000 0.000000000000 0.000000000000
0.000015358000 -0.000007924000 0.000001820000 -0.000000394000 -0.000000777000 -0.000001278000 0.000001629000 -0.000001877000 0.000000000000 0.000000000000
0.000059497000 -0.000030700000 0.000007048000 -0.000001524000 -0.000003056000 -0.000005061000 0.000006140000 -0.000007237000 0.000000000000 0.000000000000
0.000201415000 -0.000103950000 0.000023878000 -0.000005164000 -0.000010165000 -0.000016688000 0.000021509000 -0.000024650000 0.000000000000 0.000000000000
0.000614904000 -0.000317505000 0.000072915000 -0.000015766000 -0.000031751000 -0.000052681000 0.000063030000 -0.000074790000 0.000000000000 0.000000000000
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0.001623143000 0.008408747000 0.446248600000 -0.126245500000 -0.249588900000 -0.876461700000 2.900363000000 -2.327719000000 0.000000000000 0.000000000000
0.000001197000 -0.001296910000 0.571758600000 -0.204777600000 -0.731722200000 -1.074452000000 -2.838223000000 8.195417000000 0.000000000000 0.000000000000
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0.000003554000 0.000022254000 0.000134604000 0.159834400000 -0.574620500000 0.936829700000 1.462203000000 2.059613000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
86947.300000000003 21254.000000000000 6741.140000000000 2557.160000000000 1093.510000000000 506.161000000000 247.139000000000 125.415000000000 65.651200000000 35.307900000000 19.426000000000 10.843800000000 6.043590000000 3.302450000000 1.763890000000 0.921386000000 0.460373000000 0.183613000000 0.075857000000 0.031147000000 0.012790000000
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0.000022000000 -0.000008000000 0.000002000000 0.000003000000 0.000005000000 0.000008000000 0.000010000000 0.000000000000 0.000000000000
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0.000633000000 -0.000223000000 0.000049000000 0.000072000000 0.000148000000 0.000224000000 0.000298000000 0.000000000000 0.000000000000
0.002428000000 -0.000858000000 0.000190000000 0.000285000000 0.000630000000 0.000693000000 0.001024000000 0.000000000000 0.000000000000
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0.061490000000 -0.022528000000 0.004940000000 0.007309000000 0.015025000000 0.022747000000 0.030711000000 0.000000000000 0.000000000000
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0.231590000000 -0.090853000000 0.019975000000 0.029488000000 0.059521000000 0.096658000000 0.130002000000 0.000000000000 0.000000000000
0.305164000000 -0.126167000000 0.028652000000 0.043315000000 0.102302000000 0.092204000000 0.152101000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
489.115000000000 147.208000000000 57.127800000000 25.042900000000 11.667200000000 5.682500000000 2.813250000000 1.377330000000 0.656534000000 0.300700000000 0.130187000000 0.051582000000 0.020440000000
0.000161000000 -0.000177000000 0.000255000000 -0.000343000000 -0.000480000000 0.000000000000 0.000000000000
0.001504000000 -0.001662000000 0.002417000000 -0.003370000000 -0.004114000000 0.000000000000 0.000000000000
0.008264000000 -0.009167000000 0.013360000000 -0.018245000000 -0.025128000000 0.000000000000 0.000000000000
0.030308000000 -0.033813000000 0.050113000000 -0.070772000000 -0.090876000000 0.000000000000 0.000000000000
0.083310000000 -0.095253000000 0.146215000000 -0.217862000000 -0.356930000000 0.000000000000 0.000000000000
0.173477000000 -0.200973000000 0.307405000000 -0.477433000000 -0.498304000000 0.000000000000 0.000000000000
0.261483000000 -0.271665000000 0.267051000000 0.110125000000 1.287022000000 0.000000000000 0.000000000000
0.299680000000 -0.161899000000 -0.262131000000 1.016616000000 -0.102005000000 0.000000000000 0.000000000000
0.269564000000 0.163334000000 -0.631999000000 -0.380783000000 -1.453025000000 0.000000000000 0.000000000000
0.178626000000 0.436016000000 -0.002516000000 -0.847500000000 1.420376000000 0.000000000000 0.000000000000
0.069195000000 0.368874000000 0.601701000000 0.593441000000 -0.212964000000 0.000000000000 0.000000000000
0.007464000000 0.077226000000 0.182043000000 0.279453000000 -0.500824000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
7.538400000000 2.622900000000 0.912600000000 0.317500000000 0.106660000000
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
5.832400000000 1.970400000000 0.665700000000 0.245390000000
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
4.260000000000 1.315600000000 0.528620000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.150200000000
1.000000000000
Fe:aug-cc-pwCVTZ
Dunning's correlation consistent basis set
5
0 1 2 3 4
10 9 7 4 3
23 19 11 4 3
4316265.000000000000 646342.400000000023 147089.700000000012 41661.519999999997 13590.770000000000 4905.750000000000 1912.746000000000 792.604300000000 344.806500000000 155.899900000000 72.230910000000 32.725060000000 15.667620000000 7.503483000000 3.312223000000 1.558471000000 0.683914000000 0.146757000000 0.070583000000 0.031449000000 4.611600000000 1.216900000000 0.014010000000
0.000008048803 -0.000004155954 0.000000953218 -0.000000206301 -0.000000400937 -0.000000696604 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000062583060 -0.000032314010 0.000007414605 -0.000001604169 -0.000003189255 -0.000005568036 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000329023900 -0.000169952500 0.000038983930 -0.000008438437 -0.000016230790 -0.000028136840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001387355000 -0.000717136900 0.000164715200 -0.000035631510 -0.000071579200 -0.000125241800 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005023256000 -0.002603625000 0.000598598000 -0.000129599800 -0.000246395800 -0.000426078700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.016101400000 -0.008399109000 0.001942390000 -0.000420153400 -0.000854490700 -0.001499060000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.045900340000 -0.024341090000 0.005687237000 -0.001231954000 -0.002307593000 -0.003979103000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.113615400000 -0.062519480000 0.015013290000 -0.003248922000 -0.006728292000 -0.011856860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.228386900000 -0.136592900000 0.034524550000 -0.007493717000 -0.013661650000 -0.023467340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.322115900000 -0.231270700000 0.064958200000 -0.014101020000 -0.030622400000 -0.054677360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.238366100000 -0.238373400000 0.077161940000 -0.016916000000 -0.026311370000 -0.043938200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.074046670000 0.031238370000 -0.018734110000 0.004218996000 -0.009760183000 -0.023761030000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.092141970000 0.508681800000 -0.300918500000 0.068338100000 0.180190600000 0.343592800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.093397900000 0.498769500000 -0.455466100000 0.109820100000 0.152963400000 0.319296000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.015739650000 0.090335520000 0.128646300000 -0.040090050000 0.055054130000 -0.134320700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000053763180 0.000231245400 0.405174300000 -0.246513500000 0.258681300000 2.571142000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000043196030 0.000499226000 -0.008343566000 0.574832100000 -0.933324000000 -1.832452000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.000003401019 -0.000101529300 0.003658979000 0.301271300000 -0.698160500000 1.591333000000 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
17745.689999999999 4200.721000000000 1364.429000000000 522.080600000000 221.459500000000 100.909600000000 48.401150000000 23.985360000000 12.182500000000 6.242298000000 3.110944000000 1.509958000000 0.710845000000 0.273190000000 0.104233000000 0.038291000000 6.711000000000 1.607900000000 0.014070000000
0.000041000000 -0.000015000000 0.000003000000 0.000005000000 0.000011000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000369000000 -0.000130000000 0.000029000000 0.000042000000 0.000087000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.002129000000 -0.000751000000 0.000165000000 0.000241000000 0.000541000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009369000000 -0.003329000000 0.000734000000 0.001085000000 0.002226000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.033097000000 -0.011912000000 0.002626000000 0.003831000000 0.008593000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.094431000000 -0.034933000000 0.007725000000 0.011423000000 0.023339000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.208077000000 -0.079989000000 0.017733000000 0.025792000000 0.058844000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.332333000000 -0.134636000000 0.030055000000 0.044818000000 0.088289000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.332987000000 -0.138598000000 0.031094000000 0.044598000000 0.123192000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.156843000000 0.030278000000 -0.010048000000 -0.011177000000 -0.063186000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.021549000000 0.333216000000 -0.088306000000 -0.138134000000 -0.354902000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.002095000000 0.456153000000 -0.129824000000 -0.188285000000 -0.619708000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000029000000 -0.003249000000 0.573061000000 0.640239000000 -0.901705000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.000011000000 0.001357000000 0.369651000000 0.064457000000 -0.135913000000 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
113.344000000000 33.641400000000 12.331000000000 4.994780000000 2.072800000000 0.830753000000 0.309178000000 0.100130000000 4.532600000000 2.130300000000 0.032430000000
0.003530000000 -0.003890000000 0.005695000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.025784000000 -0.028442000000 0.042001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.099119000000 -0.112429000000 0.173540000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.239073000000 -0.274257000000 0.410157000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.357199000000 -0.315546000000 0.113252000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.362188000000 0.057109000000 -0.769680000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.236461000000 0.563604000000 -0.031643000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.060118000000 0.384637000000 0.713797000000 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
0.792000000000 6.052200000000 2.281800000000 0.274900000000
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
2.089700000000 5.547600000000 0.787160000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Fe:aug-cc-pwCVQZ
Dunning's correlation consistent basis set
6
0 1 2 3 4 5
11 10 8 5 4 3
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Fe:aug-cc-pwCV5Z
Dunning's correlation consistent basis set
7
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12 11 9 6 5 4 3
31 23 15 6 5 4 3
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0.000000000000 0.000000000000 0.269564000000 0.163334000000 -0.631999000000 -0.380783000000 -1.453025000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.178626000000 0.436016000000 -0.002516000000 -0.847500000000 1.420376000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.069195000000 0.368874000000 0.601701000000 0.593441000000 -0.212964000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.007464000000 0.077226000000 0.182043000000 0.279453000000 -0.500824000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
11.052700000000 4.869300000000 2.145200000000 0.945100000000 0.317500000000 0.106660000000
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
7.567300000000 3.696700000000 1.805900000000 0.665700000000 0.245390000000
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
6.931900000000 3.274200000000 1.315600000000 0.528620000000
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
7.063200000000 3.150200000000 1.404990000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Fe:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
5 3 2
14 9 5
60923.640642999999 9147.889398200001 2081.350592700000 587.559770670000 191.090439900000 65.732730112000 127.258919280000 14.830913010000 6.065330740800 10.449943710000 1.724522800300 0.717721773250 0.091449828308 0.033706691021
0.001430225447 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.010958790038 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.054332554248 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.188849950090 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.382530699460 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.293083359840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.109645649250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.643876313320 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.454723473230 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.225396399520 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.721643981560 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.449854929220 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
773.437509950000 182.151497140000 57.547272758000 20.614988935000 7.634855789000 3.871932799000 1.492472413200 0.560612849580 0.134915000000
0.009432573514 0.000000000000 0.000000000000
0.070029620575 0.000000000000 0.000000000000
0.269936519960 0.000000000000 0.000000000000
0.527000110470 0.000000000000 0.000000000000
0.342841480280 0.000000000000 0.000000000000
0.000000000000 0.339744029880 0.000000000000
0.000000000000 0.568425940050 0.000000000000
0.000000000000 0.236493658390 0.000000000000
0.000000000000 0.000000000000 1.000000000000
38.968133419000 10.800067078000 3.613645799900 1.212996788800 0.365243931700
0.027879664382 0.000000000000
0.148583199820 0.000000000000
0.369054794960 0.000000000000
0.477451008830 0.000000000000
0.000000000000 0.314181423040
Fe:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 3 2 1
14 9 5 1
60923.640642999999 9147.889398200001 2081.350592700000 587.559770670000 191.090439900000 65.732730112000 127.258919280000 14.830913010000 6.065330740800 10.449943710000 1.724522800300 0.717721773250 0.091449828308 0.033706691021
0.001430225447 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.010958790038 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.054332554248 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.188849950090 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.382530699460 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.293083359840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.109645649250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.643876313320 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.454723473230 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.225396399520 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.721643981560 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.449854929220 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
773.437509950000 182.151497140000 57.547272758000 20.614988935000 7.634855789000 3.871932799000 1.492472413200 0.560612849580 0.134915000000
0.009432573514 0.000000000000 0.000000000000
0.070029620575 0.000000000000 0.000000000000
0.269936519960 0.000000000000 0.000000000000
0.527000110470 0.000000000000 0.000000000000
0.342841480280 0.000000000000 0.000000000000
0.000000000000 0.339744029880 0.000000000000
0.000000000000 0.568425940050 0.000000000000
0.000000000000 0.236493658390 0.000000000000
0.000000000000 0.000000000000 1.000000000000
38.968133419000 10.800067078000 3.613645799900 1.212996788800 0.365243931700
0.027879664382 0.000000000000
0.148583199820 0.000000000000
0.369054794960 0.000000000000
0.477451008830 0.000000000000
0.000000000000 0.314181423040
1.598000000000
1.000000000000
Fe:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 4 4 1
17 11 7 1
300784.846369999985 45088.970557000001 10262.516317000000 2905.289729300000 946.114871370000 339.878328940000 131.944255880000 52.111494077000 329.488392670000 101.923327390000 16.240462745000 6.884067580100 10.470693782000 1.736003964800 0.725772889790 0.115955282030 0.041968227746
0.000228062731 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001768178876 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009192708349 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037355495807 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.121511084260 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288188814680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.411266126770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.215185835730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024745216477 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.116830890500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.552936211360 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.536016401820 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.229127085770 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.711593199840 0.000000000000 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
1585.395997000000 375.380064990000 120.318165010000 44.788749031000 17.829278584000 7.224715378600 28.143219756000 3.874324141200 1.541075228100 0.582856152500 0.134915000000
0.002379396018 0.000000000000 0.000000000000 0.000000000000
0.019253154755 0.000000000000 0.000000000000 0.000000000000
0.090021836536 0.000000000000 0.000000000000 0.000000000000
0.257981723560 0.000000000000 0.000000000000 0.000000000000
0.414926497440 0.000000000000 0.000000000000 0.000000000000
0.242074747840 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.029041755152 0.000000000000 0.000000000000
0.000000000000 0.553122603430 0.000000000000 0.000000000000
0.000000000000 0.967711368420 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
61.996675034000 17.873732552000 6.274478293400 2.355233717500 0.854322399010 0.278692544130 0.091000000000
0.011971972255 0.000000000000 0.000000000000 0.000000000000
0.073210135410 0.000000000000 0.000000000000 0.000000000000
0.231030943140 0.000000000000 0.000000000000 0.000000000000
0.399107064940 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.413915897650 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.219092697820 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.598000000000
1.000000000000
Fe:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 5 4 2 1
17 12 7 2 1
300784.846369999985 45088.970557000001 10262.516317000000 2905.289729300000 946.114871370000 339.878328940000 131.944255880000 52.111494077000 329.488392670000 101.923327390000 16.240462745000 6.884067580100 10.470693782000 1.736003964800 0.725772889790 0.115955282030 0.041968227746
0.000228062731 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001768178876 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009192708349 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037355495807 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.121511084260 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288188814680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.411266126770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.215185835730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024745216477 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.116830890500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.552936211360 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.536016401820 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.229127085770 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.711593199840 0.000000000000 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
1585.395997000000 375.380064990000 120.318165010000 44.788749031000 17.829278584000 7.224715378600 28.143219756000 3.874324141200 1.541075228100 0.582856152500 0.220400000000 0.083380000000
0.002379396018 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.019253154755 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.090021836536 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.257981723560 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.414926497440 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.242074747840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.029041755152 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.553122603430 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.967711368420 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
61.996675034000 17.873732552000 6.274478293400 2.355233717500 0.854322399010 0.278692544130 0.091000000000
0.011971972255 0.000000000000 0.000000000000 0.000000000000
0.073210135410 0.000000000000 0.000000000000 0.000000000000
0.231030943140 0.000000000000 0.000000000000 0.000000000000
0.399107064940 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.413915897650 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.219092697820 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.465000000000 0.843000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
2.128000000000
1.000000000000
Fe:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 6 5 3 1
24 18 10 3 1
4313154.433799999766 645875.082530000014 146981.876980000001 41630.615043999998 13580.620109000000 4902.062061300000 1911.290083700000 791.998378520000 344.547991810000 155.787227300000 72.179380315000 1417.912509100000 439.231841950000 168.510068200000 72.776269412000 32.752961774000 15.434336101000 7.363931820500 3.169883288000 1.524370839500 0.674962811520 0.147185660320 0.070082216629 0.031208269419
0.000008671229 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000067423151 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000354487480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001494828556 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005413669844 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.017362460824 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.049566574059 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.123090897050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.249367057640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.358584146770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.277382216420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.007487163194 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.073337584435 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.333831438700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.620225246410 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
7709.058762700000 1826.466632300000 592.843683620000 225.937632450000 95.164758890000 42.823132375000 20.036286581000 9.615934628300 4.539353878700 62.997519003000 22.262748731000 4.390006494200 2.032891392800 0.915926215760 0.380366535070 0.160000000000 0.067000000000 0.028000000000
0.000177112298 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001556005679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008662953696 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.035565954156 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.110988472780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.251777966240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.381669110790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.309635982610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.087558276626 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.005091038872 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024540463235 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.243456054870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.507818984250 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.412148956720 0.000000000000 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
218.334301630000 65.256292616000 24.866944817000 10.473399301000 4.694700500700 2.131598253400 0.947480046050 0.403464888310 0.156874147280 0.062000000000
0.000937000066 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008000876938 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.036305286587 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.110571898710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.232195885960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.329228596850 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
5.103000000000 1.598000000000 0.505000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.128000000000
1.000000000000
Fe:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 6 5 4 2
24 18 10 4 2
4313154.433799999766 645875.082530000014 146981.876980000001 41630.615043999998 13580.620109000000 4902.062061300000 1911.290083700000 791.998378520000 344.547991810000 155.787227300000 72.179380315000 1417.912509100000 439.231841950000 168.510068200000 72.776269412000 32.752961774000 15.434336101000 7.363931820500 3.169883288000 1.524370839500 0.674962811520 0.147185660320 0.070082216629 0.031208269419
0.000008671229 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000067423151 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000354487480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001494828556 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005413669844 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.017362460824 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.049566574059 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.123090897050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.249367057640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.358584146770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.277382216420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.007487163194 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.073337584435 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.333831438700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.620225246410 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
7709.058762700000 1826.466632300000 592.843683620000 225.937632450000 95.164758890000 42.823132375000 20.036286581000 9.615934628300 4.539353878700 62.997519003000 22.262748731000 4.390006494200 2.032891392800 0.915926215760 0.380366535070 0.160000000000 0.067000000000 0.028000000000
0.000177112298 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001556005679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008662953696 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.035565954156 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.110988472780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.251777966240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.381669110790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.309635982610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.087558276626 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.005091038872 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024540463235 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.243456054870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.507818984250 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.412148956720 0.000000000000 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
218.334301630000 65.256292616000 24.866944817000 10.473399301000 4.694700500700 2.131598253400 0.947480046050 0.403464888310 0.156874147280 0.062000000000
0.000937000066 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008000876938 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.036305286587 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.110571898710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.232195885960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.329228596850 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
5.103000000000 1.598000000000 0.505000000000 0.159600000000
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
3.975000000000 1.139000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:def2-SVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 4 2 1
14 10 5 1
60923.640642999999 9147.889398200001 2081.350592700000 587.559770670000 191.090439900000 65.732730112000 127.258919280000 14.830913010000 6.065330740800 10.449943710000 1.724522800300 0.717721773250 0.091449828308 0.033706691021
0.001430225447 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.010958790038 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.054332554248 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.188849950090 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.382530699460 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.293083359840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.109645649250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.643876313320 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.454723473230 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.225396399520 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.721643981560 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.449854929220 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
773.437509950000 182.151497140000 57.547272758000 20.614988935000 7.634855789000 3.871932799000 1.492472413200 0.560612849580 0.134915000000 0.036933633962
0.009432573514 0.000000000000 0.000000000000 0.000000000000
0.070029620575 0.000000000000 0.000000000000 0.000000000000
0.269936519960 0.000000000000 0.000000000000 0.000000000000
0.527000110470 0.000000000000 0.000000000000 0.000000000000
0.342841480280 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.339744029880 0.000000000000 0.000000000000
0.000000000000 0.568425940050 0.000000000000 0.000000000000
0.000000000000 0.236493658390 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
38.968133419000 10.800067078000 3.613645799900 1.212996788800 0.365243931700
0.027879664382 0.000000000000
0.148583199820 0.000000000000
0.369054794960 0.000000000000
0.477451008830 0.000000000000
0.000000000000 0.314181423040
1.598000000000
1.000000000000
Fe:def2-TZVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 5 4 1
17 12 7 1
300784.846369999985 45088.970557000001 10262.516317000000 2905.289729300000 946.114871370000 339.878328940000 131.944255880000 52.111494077000 329.488392670000 101.923327390000 16.240462745000 6.884067580100 10.470693782000 1.736003964800 0.725772889790 0.115955282030 0.041968227746
0.000228062731 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001768178876 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009192708349 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037355495807 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.121511084260 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288188814680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.411266126770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.215185835730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024745216477 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.116830890500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.552936211360 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.536016401820 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.229127085770 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.711593199840 0.000000000000 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
1585.395997000000 375.380064990000 120.318165010000 44.788749031000 17.829278584000 7.224715378600 28.143219756000 3.874324141200 1.541075228100 0.582856152500 0.134915000000 0.032659193959
0.002379396018 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.019253154755 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.090021836536 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.257981723560 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.414926497440 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.242074747840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.029041755152 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.553122603430 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.967711368420 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
61.996675034000 17.873732552000 6.274478293400 2.355233717500 0.854322399010 0.278692544130 0.091000000000
0.011971972255 0.000000000000 0.000000000000 0.000000000000
0.073210135410 0.000000000000 0.000000000000 0.000000000000
0.231030943140 0.000000000000 0.000000000000 0.000000000000
0.399107064940 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.413915897650 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.219092697820 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.598000000000
1.000000000000
Fe:def2-TZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 6 4 2 1
17 13 7 2 1
300784.846369999985 45088.970557000001 10262.516317000000 2905.289729300000 946.114871370000 339.878328940000 131.944255880000 52.111494077000 329.488392670000 101.923327390000 16.240462745000 6.884067580100 10.470693782000 1.736003964800 0.725772889790 0.115955282030 0.041968227746
0.000228062731 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001768178876 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009192708349 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037355495807 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.121511084260 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288188814680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.411266126770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.215185835730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024745216477 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.116830890500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.552936211360 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.536016401820 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.229127085770 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.711593199840 0.000000000000 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
1585.395997000000 375.380064990000 120.318165010000 44.788749031000 17.829278584000 7.224715378600 28.143219756000 3.874324141200 1.541075228100 0.582856152500 0.220400000000 0.083380000000 0.032659193959
0.002379396018 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.019253154755 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.090021836536 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.257981723560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.414926497440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.242074747840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.029041755152 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.553122603430 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.967711368420 0.000000000000 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
61.996675034000 17.873732552000 6.274478293400 2.355233717500 0.854322399010 0.278692544130 0.091000000000
0.011971972255 0.000000000000 0.000000000000 0.000000000000
0.073210135410 0.000000000000 0.000000000000 0.000000000000
0.231030943140 0.000000000000 0.000000000000 0.000000000000
0.399107064940 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.413915897650 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.219092697820 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.465000000000 0.843000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
2.128000000000
1.000000000000
Fe:def2-QZVPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 6 5 3 1
24 18 10 3 1
4313154.433799999766 645875.082530000014 146981.876980000001 41630.615043999998 13580.620109000000 4902.062061300000 1911.290083700000 791.998378520000 344.547991810000 155.787227300000 72.179380315000 1417.912509100000 439.231841950000 168.510068200000 72.776269412000 32.752961774000 15.434336101000 7.363931820500 3.169883288000 1.524370839500 0.674962811520 0.147185660320 0.070082216629 0.031208269419
0.000008671229 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000067423151 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000354487480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001494828556 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005413669844 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.017362460824 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.049566574059 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.123090897050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.249367057640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.358584146770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.277382216420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.007487163194 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.073337584435 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.333831438700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.620225246410 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
7709.058762700000 1826.466632300000 592.843683620000 225.937632450000 95.164758890000 42.823132375000 20.036286581000 9.615934628300 4.539353878700 62.997519003000 22.262748731000 4.390006494200 2.032891392800 0.915926215760 0.380366535070 0.160000000000 0.067000000000 0.028000000000
0.000177112298 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001556005679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008662953696 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.035565954156 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.110988472780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.251777966240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.381669110790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.309635982610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.087558276626 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.005091038872 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024540463235 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.243456054870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.507818984250 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.412148956720 0.000000000000 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
218.334301630000 65.256292616000 24.866944817000 10.473399301000 4.694700500700 2.131598253400 0.947480046050 0.403464888310 0.156874147280 0.062000000000
0.000937000066 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008000876938 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.036305286587 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.110571898710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.232195885960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.329228596850 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
5.103000000000 1.598000000000 0.505000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.128000000000
1.000000000000
Fe:def2-QZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 6 5 4 2
24 18 10 4 2
4313154.433799999766 645875.082530000014 146981.876980000001 41630.615043999998 13580.620109000000 4902.062061300000 1911.290083700000 791.998378520000 344.547991810000 155.787227300000 72.179380315000 1417.912509100000 439.231841950000 168.510068200000 72.776269412000 32.752961774000 15.434336101000 7.363931820500 3.169883288000 1.524370839500 0.674962811520 0.147185660320 0.070082216629 0.031208269419
0.000008671229 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000067423151 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000354487480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001494828556 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005413669844 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.017362460824 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.049566574059 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.123090897050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.249367057640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.358584146770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.277382216420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.007487163194 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.073337584435 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.333831438700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.620225246410 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
7709.058762700000 1826.466632300000 592.843683620000 225.937632450000 95.164758890000 42.823132375000 20.036286581000 9.615934628300 4.539353878700 62.997519003000 22.262748731000 4.390006494200 2.032891392800 0.915926215760 0.380366535070 0.160000000000 0.067000000000 0.028000000000
0.000177112298 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001556005679 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008662953696 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.035565954156 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.110988472780 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.251777966240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.381669110790 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.309635982610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.087558276626 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.005091038872 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024540463235 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.243456054870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.507818984250 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.412148956720 0.000000000000 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
218.334301630000 65.256292616000 24.866944817000 10.473399301000 4.694700500700 2.131598253400 0.947480046050 0.403464888310 0.156874147280 0.062000000000
0.000937000066 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.008000876938 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.036305286587 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.110571898710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.232195885960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.329228596850 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
5.103000000000 1.598000000000 0.505000000000 0.159600000000
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
3.975000000000 1.139000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:LANL2DZ
Hay and Wadt's LANL2DZ Gaussian basis set
3
0 1 2
3 3 2
5 5 5
6.422000000000 1.826000000000 0.713500000000 0.102100000000 0.036300000000
-0.392788200000 0.178687700000 0.000000000000
0.771264300000 -0.419403200000 0.000000000000
0.492022800000 -0.456818500000 0.000000000000
0.000000000000 1.103504800000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
19.480000000000 2.389000000000 0.779500000000 0.074000000000 0.022000000000
-0.047028200000 0.000000000000 0.000000000000
0.624884100000 0.000000000000 0.000000000000
0.472254200000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
37.080000000000 10.100000000000 3.220000000000 0.962800000000 0.226200000000
0.032900000000 0.000000000000
0.178741800000 0.000000000000
0.448765700000 0.000000000000
0.587636100000 0.000000000000
0.000000000000 1.000000000000
Fe:aug-cc-pwCVTZ-RI
Hattig's auxiliary basis set
7
0 1 2 3 4 5 6
15 14 12 11 9 6 4
15 14 12 11 9 6 4
1162.520000000000 392.859000000000 97.875600000000 40.889600000000 20.156100000000 9.841130000000 6.764000000000 4.177370000000 2.259760000000 1.011450000000 0.651634000000 0.306640000000 0.108300000000 0.076843000000 0.040203000000
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
484.103000000000 197.385000000000 46.238200000000 19.360200000000 9.322900000000 5.955040000000 3.341690000000 2.387300000000 1.167630000000 0.702327000000 0.377081000000 0.160930000000 0.079870000000 0.052115000000
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 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 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 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 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 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 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 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 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 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 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 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 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 1.000000000000
197.648000000000 63.798200000000 26.518400000000 11.043700000000 7.649140000000 4.700990000000 2.635680000000 1.452010000000 0.756087000000 0.408613000000 0.155382000000 0.075866000000
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
92.617600000000 34.806400000000 14.264500000000 7.475620000000 5.044940000000 3.004390000000 1.397850000000 0.776781000000 0.360270000000 0.207499000000 0.134212000000
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
38.408100000000 16.276100000000 8.137850000000 5.429240000000 3.085740000000 1.587380000000 0.655341000000 0.265761000000 1.002120000000
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
18.652600000000 8.618400000000 5.203120000000 3.194880000000 1.337410000000 0.571227000000
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
11.051400000000 6.653230000000 3.109520000000 1.321870000000
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
Fe:def2-SV(P)-RI
Weigend's auxiliary basis set
5
0 1 2 3 4
9 7 5 3 2
11 9 7 6 4
103.853491000000 45.278613000000 20.564393000000 9.696774000000 4.728977000000 2.375100000000 1.222744000000 0.641992000000 0.341923000000 0.183693000000 0.098974000000
-0.372102250000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.199140030000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.163810190000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
154.888787550000 43.571119000000 15.473213000000 4.070179830000 1.549056890000 0.920532370000 0.463596600000 0.242402880000 0.100065710000
-0.450010130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.549999950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.219082670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 2.050740080000 0.000000000000 0.000000000000 0.000000000000 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
84.095991000000 20.683026000000 6.303253190000 3.360021270000 1.664462360000 0.740837710000 0.379137600000
1.250000070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
10.000294000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.257232260000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.791287280000 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
43.129802250000 12.128918030000 5.320898980000 2.686195490000 1.227941140000 0.510729460000
-1.102196900000 0.000000000000 0.000000000000
0.535442930000 0.000000000000 0.000000000000
2.250073700000 0.000000000000 0.000000000000
0.843768340000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
13.301687000000 4.438618550000 1.882183310000 0.668509460000
1.170762800000 0.000000000000
1.252205100000 0.000000000000
0.000000000000 -0.254402860000
0.000000000000 -0.310680330000
Fe:def2-SVP-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
9 9 6 4 3 2
9 9 6 4 3 2
27.459600000000 13.230300000000 5.904020000000 2.973710000000 1.486840000000 0.743432000000 0.327189000000 0.157000000000 0.076716400000
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
57.799300000000 20.980300000000 10.490200000000 3.472580000000 1.802250000000 0.782490000000 0.392100000000 0.196064000000 0.100531000000
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
26.865100000000 10.601600000000 5.242670000000 1.982880000000 0.920123000000 0.444828000000
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
5.457700000000 2.538890000000 1.113520000000 0.532752000000
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
9.935410000000 3.149140000000 0.844888000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
5.708570000000 2.514450000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:def2-TZVP-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
9 8 8 6 5 2
11 9 8 6 5 2
103.853491000000 45.278613000000 20.564393000000 9.696774000000 4.728977000000 2.375100000000 1.222744000000 0.641992000000 0.341923000000 0.183693000000 0.098974000000
-0.372102250000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.199140030000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.163810190000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
154.888787550000 43.571119000000 15.473213000000 4.070179830000 1.549056890000 0.920532370000 0.463596600000 0.242402880000 0.100065710000
-0.450010130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.549999950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.219082670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 2.050740080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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
78.896600000000 20.758900000000 5.955880000000 3.027990000000 1.707500000000 0.752153000000 0.401439000000 0.150100000000
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
42.602500000000 8.898640000000 4.633610000000 2.153220000000 1.143160000000 0.433484000000
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
13.641200000000 4.348440000000 2.177620000000 0.805605000000 0.359993000000
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
5.118500000000 2.471500000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:def2-TZVPP-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
9 9 8 7 5 3 1
9 9 8 7 5 3 1
20.564400000000 9.696770000000 4.728980000000 2.375100000000 1.222740000000 0.641992000000 0.341923000000 0.183693000000 0.098974000000
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
36.759300000000 13.236900000000 4.070180000000 1.549060000000 0.920532000000 0.463597000000 0.242403000000 0.114989000000 0.064461200000
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
81.332800000000 16.555800000000 6.303250000000 3.360020000000 1.664460000000 0.740838000000 0.410718000000 0.145416000000
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
38.790300000000 8.937680000000 4.582320000000 2.324460000000 1.085270000000 0.566692000000 0.250345000000
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
14.924300000000 5.338370000000 2.662760000000 1.344910000000 0.649254000000
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
8.322190000000 3.663470000000 1.512120000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.668850000000
1.000000000000
Fe:def2-QZVPP-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
15 13 11 8 7 5 2
15 13 11 8 7 5 2
2008.500000000000 393.814000000000 149.687000000000 47.785800000000 25.819900000000 14.797600000000 8.317450000000 5.655410000000 3.469950000000 1.955720000000 0.939680000000 0.548285000000 0.271188000000 0.123042000000 0.062949000000
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
524.515000000000 165.726000000000 70.561300000000 29.707700000000 17.484200000000 10.586300000000 5.378950000000 2.600000000000 1.300000000000 0.555435000000 0.229296000000 0.134280000000 0.069638300000
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
102.458000000000 40.716800000000 24.057800000000 12.773400000000 5.486300000000 2.358480000000 1.406080000000 0.667797000000 0.469243000000 0.256402000000 0.109630000000
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
45.741100000000 10.800300000000 7.604350000000 3.849100000000 2.105660000000 1.021750000000 0.599269000000 0.230106000000
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
21.937500000000 8.704450000000 6.408040000000 2.924980000000 1.605610000000 0.898985000000 0.409135000000
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
10.773600000000 5.748760000000 2.589460000000 1.140570000000 0.438676000000
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
6.605820000000 2.041290000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:def2-SVPD-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
10 10 7 4 3 2
10 10 7 4 3 2
27.459600000000 13.230300000000 5.904020000000 2.973710000000 1.486840000000 0.743432000000 0.327189000000 0.157000000000 0.076716400000 0.042036800000
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
57.799300000000 20.980300000000 10.490200000000 3.472580000000 1.802250000000 0.782490000000 0.392100000000 0.196064000000 0.100531000000 0.066740800000
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
26.865100000000 10.601600000000 5.242670000000 1.982880000000 0.920123000000 0.444828000000 0.204043000000
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
5.457700000000 2.538890000000 1.113520000000 0.532752000000
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
9.935410000000 3.149140000000 0.844888000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
5.708570000000 2.514450000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:def2-TZVPD-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
10 9 9 6 5 2
12 10 9 6 5 2
103.853491000000 45.278613000000 20.564393000000 9.696774000000 4.728977000000 2.375100000000 1.222744000000 0.641992000000 0.341923000000 0.183693000000 0.098974000000 0.041384000000
-0.372102250000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.199140030000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.163810190000 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
154.888787550000 43.571119000000 15.473213000000 4.070179830000 1.549056890000 0.920532370000 0.463596600000 0.242402880000 0.100065710000 0.036840500000
-0.450010130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.549999950000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.219082670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 2.050740080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 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
78.896600000000 20.758900000000 5.955880000000 3.027990000000 1.707500000000 0.752153000000 0.401439000000 0.150100000000 0.089768800000
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
42.602500000000 8.898640000000 4.633610000000 2.153220000000 1.143160000000 0.433484000000
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
13.641200000000 4.348440000000 2.177620000000 0.805605000000 0.359993000000
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
5.118500000000 2.471500000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:def2-TZVPPD-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
10 10 9 7 5 3 1
10 10 9 7 5 3 1
20.564400000000 9.696770000000 4.728980000000 2.375100000000 1.222740000000 0.641992000000 0.341923000000 0.183693000000 0.098974000000 0.041384000000
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
36.759300000000 13.236900000000 4.070180000000 1.549060000000 0.920532000000 0.463597000000 0.242403000000 0.114989000000 0.064461200000 0.036840500000
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
81.332800000000 16.555800000000 6.303250000000 3.360020000000 1.664460000000 0.740838000000 0.410718000000 0.145416000000 0.089768800000
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
38.790300000000 8.937680000000 4.582320000000 2.324460000000 1.085270000000 0.566692000000 0.250345000000
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
14.924300000000 5.338370000000 2.662760000000 1.344910000000 0.649254000000
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
8.322190000000 3.663470000000 1.512120000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.668850000000
1.000000000000
Fe:def2-QZVPPD-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
15 13 11 8 7 5 2
15 13 11 8 7 5 2
2008.500000000000 393.814000000000 149.687000000000 47.785800000000 25.819900000000 14.797600000000 8.317450000000 5.655410000000 3.469950000000 1.955720000000 0.939680000000 0.548285000000 0.271188000000 0.123042000000 0.062949000000
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
524.515000000000 165.726000000000 70.561300000000 29.707700000000 17.484200000000 10.586300000000 5.378950000000 2.600000000000 1.300000000000 0.555435000000 0.229296000000 0.134280000000 0.069638300000
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
102.458000000000 40.716800000000 24.057800000000 12.773400000000 5.486300000000 2.358480000000 1.406080000000 0.667797000000 0.469243000000 0.256402000000 0.109630000000
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
45.741100000000 10.800300000000 7.604350000000 3.849100000000 2.105660000000 1.021750000000 0.599269000000 0.230106000000
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
21.937500000000 8.704450000000 6.408040000000 2.924980000000 1.605610000000 0.898985000000 0.409135000000
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
10.773600000000 5.748760000000 2.589460000000 1.140570000000 0.438676000000
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
6.605820000000 2.041290000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Fe:def2-QZVPP-RI-JK
Weigend's Coulomb/exchange fitting basis set
7
0 1 2 3 4 5 6
16 13 11 9 5 3 1
19 14 12 10 7 3 1
10075.767577000001 4123.814127900000 1755.251041000000 776.244446400000 356.288969500000 169.510589700000 83.472560000000 42.473388400000 22.289446200000 12.038743900000 6.676674500000 3.792650800000 2.200635300000 1.300507800000 0.780370000000 0.473925400000 0.290327400000 0.178789900000 0.110296000000
0.140765952100 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
0.167754671900 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
0.533568716900 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
0.816913545700 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
0.000000000000 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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.000000000000 1.000000000000
1528.731608200000 626.351278100000 264.597240500000 115.038620100000 51.371419200000 23.510732100000 11.001328600000 5.249892300000 2.548022600000 1.254185300000 0.624207500000 0.313158300000 0.157867600000 0.079711800000
0.393915437400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.919146684800 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
385.992263100000 156.999268000000 66.308046700000 29.000408700000 13.094271400000 6.083031500000 2.896680300000 1.408224200000 0.695932100000 0.348034900000 0.175309300000 0.088518600000
0.279903622800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.960028104800 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
112.411003000000 40.062476500000 17.195275900000 7.694891000000 3.619154400000 1.684114300000 0.742245400000 0.397597800000 0.199906600000 0.102975900000
0.288891664100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.957361795000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
46.935837700000 19.023965700000 8.580367100000 4.010064700000 1.934346100000 0.967042100000 0.492582300000
0.087702944600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.345887648000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.704003787500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.614042828800 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
9.353996285200 2.915434365700 0.908676600000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
5.222160685700
1.000000000000
Fe:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
5
0 1 2 3 4
8 5 5 2 3
19 5 5 3 3
22231.167535000000 10088.625255999999 4961.442023400000 2333.977889200000 1195.058156600000 605.754899400000 312.984984700000 146.227042200000 73.157442900000 37.190522400000 18.727061800000 9.864835600000 4.992125400000 2.531276000000 1.232176600000 0.626571500000 0.321293200000 0.162796700000 0.080872400000
1.546379200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.561673000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
4.830656000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
7.216277800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
13.766748100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
17.395303500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
13.597454500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.105288400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-1.518693900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
16.495421800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
11.268588700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-5.112729100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.318303000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 4.655025400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.310185500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.151315200000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.084510700000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.069477700000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.015780100000
19.048926300000 5.136432500000 1.397153400000 0.382047600000 0.104654300000
-0.006287900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.004948800000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.027035400000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 -0.012360300000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.019959500000
13.449438500000 4.665026500000 1.595369200000 0.541033100000 0.182969400000
-0.025668500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.026282900000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.048653700000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 -0.002596400000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008580600000
4.430072000000 0.620856400000 0.088490900000
-0.006696500000 0.000000000000
0.003811200000 0.000000000000
0.000000000000 -0.000095300000
11.974440900000 3.631267800000 1.094305200000
-0.055500100000 0.000000000000 0.000000000000
0.000000000000 -0.056053000000 0.000000000000
0.000000000000 0.000000000000 -0.015057200000
Fe:LANL2DZ-ECP-10
LANL2DZ ECP
*
NCORE = 10 LMAX =2
d-ul
-10.000000000000 1 392.614978700000
-63.266751800000 2 71.175697900000
-10.961333800000 2 17.732028100000
s-ul
3.000000000000 0 126.057189500000
18.172913700000 1 138.126425100000
339.123116400000 2 54.209885800000
317.106801200000 2 9.283796600000
-207.342164900000 2 8.628908200000
p-ul
5.000000000000 0 83.175949000000
5.953593000000 1 106.055993800000
294.266552700000 2 42.828493700000
154.424463500000 2 8.770180500000
-95.316424900000 2 8.039781800000
*
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