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

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Sc:cc-pVDZ
Dunning's correlation consistent basis set
4
0 1 2 3
6 5 3 1
20 16 8 2
2715278.000000000000 406598.400000000023 92530.039999999994 26207.919999999998 8549.429000000000 3085.975000000000 1203.172000000000 498.486900000000 216.736000000000 97.874760000000 45.204330000000 20.211870000000 9.574751000000 4.540346000000 1.995687000000 0.942215000000 0.417845000000 0.095761000000 0.051351000000 0.023878000000
0.000008147200 -0.000004722100 0.000000913990 -0.000000220200 -0.000000375720 0.000000000000
0.000063348000 -0.000036718000 0.000007108500 -0.000001711400 -0.000002981900 0.000000000000
0.000333040000 -0.000193090000 0.000037381000 -0.000009008500 -0.000015226000 0.000000000000
0.001404100000 -0.000814690000 0.000157880000 -0.000038000000 -0.000066847000 0.000000000000
0.005081700000 -0.002955500000 0.000573770000 -0.000138320000 -0.000231310000 0.000000000000
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0.821870000000
Sc:cc-pVTZ
Dunning's correlation consistent basis set
5
0 1 2 3 4
7 6 4 2 1
20 16 8 2 1
2715278.000000000000 406598.400000000023 92530.039999999994 26207.919999999998 8549.429000000000 3085.975000000000 1203.172000000000 498.486900000000 216.736000000000 97.874760000000 45.204330000000 20.211870000000 9.574751000000 4.540346000000 1.995687000000 0.942215000000 0.417845000000 0.095761000000 0.051351000000 0.023878000000
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0.001404055000 -0.000814687000 0.000157883000 -0.000038000000 -0.000066847000 -0.000109034000 0.000000000000
0.005081725000 -0.002955526000 0.000573769000 -0.000138323000 -0.000231313000 -0.000360194000 0.000000000000
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0.264288000000 0.601749000000 -0.204775000000 0.000000000000
0.063667000000 0.390300000000 0.789271000000 1.000000000000
0.726700000000 0.166500000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.418700000000
1.000000000000
Sc: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
84179090.000000000000 12603120.000000000000 286798.400000000023 81234.690000000002 26503.110000000001 9568.700999999999 3732.497000000000 1548.422000000000 675.542000000000 307.252200000000 144.667200000000 70.043870000000 34.322500000000 15.612240000000 7.743722000000 3.844260000000 1.719766000000 0.832523000000 0.385564000000 0.096700000000 0.047778000000 0.022363000000
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0.000081061000 -0.000046964000 0.000009088000 -0.000002188000 -0.000003702000 -0.000005810000 -0.000006660000 0.000000000000
0.000342394000 -0.000198532000 0.000038486000 -0.000009265000 -0.000016335000 -0.000026416000 -0.000026705000 0.000000000000
0.001246990000 -0.000723093000 0.000140000000 -0.000033717000 -0.000056424000 -0.000087814000 -0.000103995000 0.000000000000
0.004056425000 -0.002358822000 0.000458598000 -0.000110389000 -0.000196819000 -0.000320791000 -0.000313400000 0.000000000000
0.012005960000 -0.007008148000 0.001364588000 -0.000328705000 -0.000542881000 -0.000836375000 -0.001029884000 0.000000000000
0.032359440000 -0.019124070000 0.003773739000 -0.000908425000 -0.001642692000 -0.002703640000 -0.002530633000 0.000000000000
0.078199720000 -0.047289220000 0.009493887000 -0.002288204000 -0.003709752000 -0.005633960000 -0.007335917000 0.000000000000
0.161739600000 -0.103248000000 0.021746110000 -0.005238462000 -0.009699229000 -0.016226510000 -0.014145870000 0.000000000000
0.261848000000 -0.186196000000 0.042285280000 -0.010215470000 -0.015893500000 -0.023364260000 -0.034514960000 0.000000000000
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0.141964700000 -0.161478100000 0.047597320000 -0.011629450000 -0.011539200000 -0.008807771000 -0.055605060000 0.000000000000
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1.000000000000
Sc: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
119495000.000000000000 21499200.000000000000 4807030.000000000000 1284400.000000000000 3965950.000000000000 1375750.000000000000 52366.800000000003 21454.900000000001 9316.059999999999 4235.400000000000 1997.440000000000 970.430000000000 483.271000000000 245.806000000000 127.360000000000 67.078800000000 35.837100000000 19.371300000000 10.557100000000 5.772490000000 3.145400000000 1.692490000000 0.888649000000 0.471093000000 0.249286000000 0.099988000000 0.046369000000 0.021606000000
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0.000011422000 -0.000006621000 0.000001282000 -0.000000309000 0.000000536000 -0.000000833000 -0.000000918000 0.000001485000 0.000000000000
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0.000001532000 0.000007101000 0.000815976000 0.234350300000 0.772679200000 1.716682000000 -2.692356000000 -2.142828000000 1.000000000000
55070.500000000000 13741.700000000001 4365.400000000000 1642.260000000000 694.066000000000 317.742000000000 153.899000000000 77.766500000000 40.673600000000 21.906100000000 12.079500000000 6.753490000000 3.763210000000 2.049730000000 1.086450000000 0.564087000000 0.281020000000 0.121544000000 0.053459000000 0.023215000000
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205.606000000000 61.022700000000 23.363000000000 9.963460000000 4.489450000000 2.117950000000 1.012018000000 0.481045000000 0.226488000000 0.105057000000 0.047682000000 0.020660000000
0.000238000000 -0.000243000000 -0.000322000000 -0.000453000000 -0.000524000000 0.000000000000
0.002167000000 -0.002214000000 -0.002876000000 -0.003796000000 -0.006793000000 0.000000000000
0.010849000000 -0.011107000000 -0.014818000000 -0.020773000000 -0.026319000000 0.000000000000
0.035881000000 -0.036970000000 -0.048438000000 -0.065446000000 -0.121932000000 0.000000000000
0.093491000000 -0.097815000000 -0.130758000000 -0.194342000000 -0.249820000000 0.000000000000
0.181076000000 -0.184567000000 -0.242842000000 -0.314714000000 -0.618169000000 0.000000000000
0.257593000000 -0.247279000000 -0.284431000000 -0.251628000000 0.998918000000 0.000000000000
0.291855000000 -0.205377000000 0.103726000000 1.085315000000 0.596245000000 0.000000000000
0.269006000000 0.103672000000 0.743028000000 -0.012918000000 -2.138243000000 0.000000000000
0.188174000000 0.461898000000 0.095337000000 -1.243783000000 1.973082000000 0.000000000000
0.073243000000 0.383400000000 -0.665117000000 0.772399000000 -0.652737000000 0.000000000000
0.006441000000 0.066680000000 -0.178850000000 0.235334000000 -0.231400000000 1.000000000000
2.340000000000 0.765700000000 0.250500000000 0.082000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.727200000000 0.544500000000 0.171700000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.159200000000 0.330800000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.572000000000
1.000000000000
Sc:aug-cc-pVDZ
Dunning's correlation consistent basis set
4
0 1 2 3
7 6 4 2
21 17 9 3
2715278.000000000000 406598.400000000023 92530.039999999994 26207.919999999998 8549.429000000000 3085.975000000000 1203.172000000000 498.486900000000 216.736000000000 97.874760000000 45.204330000000 20.211870000000 9.574751000000 4.540346000000 1.995687000000 0.942215000000 0.417845000000 0.095761000000 0.051351000000 0.023878000000 0.011100000000
0.000008147200 -0.000004722100 0.000000913990 -0.000000220200 -0.000000375720 0.000000000000 0.000000000000
0.000063348000 -0.000036718000 0.000007108500 -0.000001711400 -0.000002981900 0.000000000000 0.000000000000
0.000333040000 -0.000193090000 0.000037381000 -0.000009008500 -0.000015226000 0.000000000000 0.000000000000
0.001404100000 -0.000814690000 0.000157880000 -0.000038000000 -0.000066847000 0.000000000000 0.000000000000
0.005081700000 -0.002955500000 0.000573770000 -0.000138320000 -0.000231310000 0.000000000000 0.000000000000
0.016269000000 -0.009520000000 0.001859200000 -0.000447370000 -0.000795970000 0.000000000000 0.000000000000
0.046246000000 -0.027469000000 0.005433200000 -0.001310700000 -0.002162000000 0.000000000000 0.000000000000
0.113720000000 -0.069915000000 0.014254000000 -0.003429900000 -0.006206500000 0.000000000000 0.000000000000
0.225760000000 -0.149930000000 0.032461000000 -0.007847600000 -0.012619000000 0.000000000000 0.000000000000
0.310670000000 -0.245920000000 0.060035000000 -0.014472000000 -0.027395000000 0.000000000000 0.000000000000
0.219190000000 -0.240130000000 0.069161000000 -0.016907000000 -0.023365000000 0.000000000000 0.000000000000
0.072159000000 0.035680000000 -0.021131000000 0.005396100000 -0.005734600000 0.000000000000 0.000000000000
0.118700000000 0.491500000000 -0.266680000000 0.066711000000 0.153600000000 0.000000000000 0.000000000000
0.122050000000 0.491140000000 -0.436760000000 0.117840000000 0.144710000000 0.000000000000 0.000000000000
0.021368000000 0.091206000000 0.064982000000 -0.027381000000 0.093597000000 0.000000000000 0.000000000000
-0.000535720000 -0.005356700000 0.700960000000 -0.226010000000 -0.868770000000 0.000000000000 0.000000000000
0.000243580000 0.000881280000 0.451560000000 -0.307350000000 0.021146000000 0.000000000000 0.000000000000
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0.000078782000 0.000634010000 -0.013295000000 0.598160000000 -1.190800000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
10592.190000000001 2507.533000000000 814.457100000000 311.519500000000 131.961700000000 59.987180000000 28.662500000000 14.108510000000 7.103706000000 3.609200000000 1.776070000000 0.854760000000 0.402239000000 0.154665000000 0.064945000000 0.026359000000 0.010660000000
0.000045000000 -0.000015000000 -0.000004000000 0.000004000000 0.000000000000 0.000000000000
0.000401000000 -0.000131000000 -0.000032000000 0.000039000000 0.000000000000 0.000000000000
0.002302000000 -0.000757000000 -0.000185000000 0.000221000000 0.000000000000 0.000000000000
0.010037000000 -0.003318000000 -0.000808000000 0.000984000000 0.000000000000 0.000000000000
0.034954000000 -0.011706000000 -0.002870000000 0.003423000000 0.000000000000 0.000000000000
0.097909000000 -0.033604000000 -0.008207000000 0.009993000000 0.000000000000 0.000000000000
0.210680000000 -0.074879000000 -0.018473000000 0.021916000000 0.000000000000 0.000000000000
0.330090000000 -0.122550000000 -0.030101000000 0.037008000000 0.000000000000 0.000000000000
0.331030000000 -0.130280000000 -0.032943000000 0.037794000000 0.000000000000 0.000000000000
0.157960000000 0.014596000000 0.007958000000 -0.004379000000 0.000000000000 0.000000000000
0.022099000000 0.309180000000 0.087993000000 -0.110160000000 0.000000000000 0.000000000000
-0.001605000000 0.463000000000 0.152380000000 -0.161020000000 0.000000000000 0.000000000000
-0.001326000000 0.304960000000 0.097170000000 -0.182480000000 0.000000000000 0.000000000000
-0.000280000000 0.050878000000 -0.256940000000 0.388610000000 0.000000000000 0.000000000000
0.000034000000 -0.004493000000 -0.587820000000 0.691100000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
50.513800000000 14.740500000000 5.195000000000 2.028460000000 0.804086000000 0.307689000000 0.111392000000 0.037352000000 0.012440000000
0.004266000000 -0.004389000000 0.000000000000 0.000000000000
0.027708000000 -0.028363000000 0.000000000000 0.000000000000
0.100000000000 -0.105140000000 0.000000000000 0.000000000000
0.231580000000 -0.234850000000 0.000000000000 0.000000000000
0.346030000000 -0.324610000000 0.000000000000 0.000000000000
0.373370000000 -0.064289000000 0.000000000000 0.000000000000
0.264290000000 0.601750000000 0.000000000000 0.000000000000
0.063667000000 0.390300000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.712600000000 0.163600000000 0.040630000000
0.361740000000 0.000000000000
0.821870000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
2715278.000000000000 406598.400000000023 92530.039999999994 26207.919999999998 8549.429000000000 3085.975000000000 1203.172000000000 498.486900000000 216.736000000000 97.874760000000 45.204330000000 20.211870000000 9.574751000000 4.540346000000 1.995687000000 0.942215000000 0.417845000000 0.095761000000 0.051351000000 0.023878000000 0.144960000000
0.000008147000 -0.000004722000 0.000000914000 -0.000000220000 -0.000000376000 -0.000000596000 0.000000000000 0.000000000000
0.000063348000 -0.000036718000 0.000007109000 -0.000001711000 -0.000002982000 -0.000004823000 0.000000000000 0.000000000000
0.000333038000 -0.000193088000 0.000037381000 -0.000009008000 -0.000015226000 -0.000023950000 0.000000000000 0.000000000000
0.001404055000 -0.000814687000 0.000157883000 -0.000038000000 -0.000066847000 -0.000109034000 0.000000000000 0.000000000000
0.005081725000 -0.002955526000 0.000573769000 -0.000138323000 -0.000231313000 -0.000360194000 0.000000000000 0.000000000000
0.016269260000 -0.009520035000 0.001859244000 -0.000447369000 -0.000795973000 -0.001311233000 0.000000000000 0.000000000000
0.046245770000 -0.027468580000 0.005433182000 -0.001310691000 -0.002161961000 -0.003322435000 0.000000000000 0.000000000000
0.113722300000 -0.069915280000 0.014253870000 -0.003429860000 -0.006206459000 -0.010375200000 0.000000000000 0.000000000000
0.225763600000 -0.149925100000 0.032461440000 -0.007847579000 -0.012619050000 -0.018921740000 0.000000000000 0.000000000000
0.310670000000 -0.245915300000 0.060034540000 -0.014471890000 -0.027394590000 -0.047552870000 0.000000000000 0.000000000000
0.219190600000 -0.240129300000 0.069161050000 -0.016906690000 -0.023365160000 -0.029316920000 0.000000000000 0.000000000000
0.072158790000 0.035679870000 -0.021130840000 0.005396115000 -0.005734627000 -0.030900880000 0.000000000000 0.000000000000
0.118703000000 0.491502300000 -0.266683200000 0.066710620000 0.153602500000 0.307459700000 0.000000000000 0.000000000000
0.122053200000 0.491138100000 -0.436759100000 0.117835600000 0.144710000000 0.180310000000 0.000000000000 0.000000000000
0.021367950000 0.091206330000 0.064982430000 -0.027381340000 0.093596990000 0.235817800000 0.000000000000 0.000000000000
-0.000535725000 -0.005356723000 0.700959900000 -0.226014900000 -0.868773000000 -2.388544000000 0.000000000000 0.000000000000
0.000243577000 0.000881284000 0.451556200000 -0.307353900000 0.021145970000 2.329407000000 0.000000000000 0.000000000000
-0.000087966000 -0.000760554000 0.030119100000 0.254405400000 2.275498000000 0.991825200000 0.000000000000 0.000000000000
0.000078782000 0.000634012000 -0.013294800000 0.598159000000 -1.190770000000 -3.507240000000 0.000000000000 0.000000000000
-0.000016372000 -0.000155616000 0.004633679000 0.311520200000 -0.767425700000 2.262804000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
10592.190000000001 2507.533000000000 814.457100000000 311.519500000000 131.961700000000 59.987180000000 28.662500000000 14.108510000000 7.103706000000 3.609200000000 1.776070000000 0.854760000000 0.402239000000 0.154665000000 0.064945000000 0.026359000000 0.189640000000
0.000045000000 -0.000015000000 -0.000004000000 0.000004000000 0.000009000000 0.000000000000 0.000000000000
0.000401000000 -0.000131000000 -0.000032000000 0.000039000000 0.000074000000 0.000000000000 0.000000000000
0.002302000000 -0.000757000000 -0.000185000000 0.000221000000 0.000479000000 0.000000000000 0.000000000000
0.010037000000 -0.003318000000 -0.000808000000 0.000984000000 0.001869000000 0.000000000000 0.000000000000
0.034954000000 -0.011706000000 -0.002870000000 0.003423000000 0.007424000000 0.000000000000 0.000000000000
0.097909000000 -0.033604000000 -0.008207000000 0.009993000000 0.018763000000 0.000000000000 0.000000000000
0.210680000000 -0.074879000000 -0.018473000000 0.021916000000 0.048717000000 0.000000000000 0.000000000000
0.330093000000 -0.122548000000 -0.030101000000 0.037008000000 0.065440000000 0.000000000000 0.000000000000
0.331027000000 -0.130276000000 -0.032943000000 0.037794000000 0.107948000000 0.000000000000 0.000000000000
0.157960000000 0.014596000000 0.007958000000 -0.004379000000 -0.058713000000 0.000000000000 0.000000000000
0.022099000000 0.309184000000 0.087993000000 -0.110164000000 -0.170306000000 0.000000000000 0.000000000000
-0.001605000000 0.462998000000 0.152377000000 -0.161017000000 -0.754977000000 0.000000000000 0.000000000000
-0.001326000000 0.304957000000 0.097170000000 -0.182482000000 0.620117000000 0.000000000000 0.000000000000
-0.000280000000 0.050878000000 -0.256938000000 0.388611000000 1.167548000000 0.000000000000 0.000000000000
0.000034000000 -0.004493000000 -0.587815000000 0.691100000000 -1.009531000000 0.000000000000 0.000000000000
-0.000013000000 0.001832000000 -0.305421000000 0.079604000000 -0.188991000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
50.513800000000 14.740500000000 5.195000000000 2.028460000000 0.804086000000 0.307689000000 0.111392000000 0.037352000000 0.338360000000
0.004266000000 -0.004389000000 0.005859000000 0.000000000000 0.000000000000
0.027708000000 -0.028363000000 0.037323000000 0.000000000000 0.000000000000
0.100001000000 -0.105137000000 0.141924000000 0.000000000000 0.000000000000
0.231581000000 -0.234854000000 0.306896000000 0.000000000000 0.000000000000
0.346033000000 -0.324609000000 0.308189000000 0.000000000000 0.000000000000
0.373374000000 -0.064289000000 -0.760717000000 0.000000000000 0.000000000000
0.264288000000 0.601749000000 -0.204775000000 0.000000000000 0.000000000000
0.063667000000 0.390300000000 0.789271000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.726700000000 0.166500000000 0.041690000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.418700000000 0.097500000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
84179090.000000000000 12603120.000000000000 286798.400000000023 81234.690000000002 26503.110000000001 9568.700999999999 3732.497000000000 1548.422000000000 675.542000000000 307.252200000000 144.667200000000 70.043870000000 34.322500000000 15.612240000000 7.743722000000 3.844260000000 1.719766000000 0.832523000000 0.385564000000 0.096700000000 0.047778000000 0.022363000000 0.010470000000
0.000001981000 -0.000001148000 0.000000222000 -0.000000054000 -0.000000091000 -0.000000145000 -0.000000161000 0.000000000000 0.000000000000
0.000015407000 -0.000008929000 0.000001730000 -0.000000416000 -0.000000727000 -0.000001168000 -0.000001216000 0.000000000000 0.000000000000
0.000081061000 -0.000046964000 0.000009088000 -0.000002188000 -0.000003702000 -0.000005810000 -0.000006660000 0.000000000000 0.000000000000
0.000342394000 -0.000198532000 0.000038486000 -0.000009265000 -0.000016335000 -0.000026416000 -0.000026705000 0.000000000000 0.000000000000
0.001246990000 -0.000723093000 0.000140000000 -0.000033717000 -0.000056424000 -0.000087814000 -0.000103995000 0.000000000000 0.000000000000
0.004056425000 -0.002358822000 0.000458598000 -0.000110389000 -0.000196819000 -0.000320791000 -0.000313400000 0.000000000000 0.000000000000
0.012005960000 -0.007008148000 0.001364588000 -0.000328705000 -0.000542881000 -0.000836375000 -0.001029884000 0.000000000000 0.000000000000
0.032359440000 -0.019124070000 0.003773739000 -0.000908425000 -0.001642692000 -0.002703640000 -0.002530633000 0.000000000000 0.000000000000
0.078199720000 -0.047289220000 0.009493887000 -0.002288204000 -0.003709752000 -0.005633960000 -0.007335917000 0.000000000000 0.000000000000
0.161739600000 -0.103248000000 0.021746110000 -0.005238462000 -0.009699229000 -0.016226510000 -0.014145870000 0.000000000000 0.000000000000
0.261848000000 -0.186196000000 0.042285280000 -0.010215470000 -0.015893500000 -0.023364260000 -0.034514960000 0.000000000000 0.000000000000
0.274828400000 -0.248054700000 0.065406100000 -0.015817070000 -0.031499370000 -0.055232920000 -0.038592510000 0.000000000000 0.000000000000
0.141964700000 -0.161478100000 0.047597320000 -0.011629450000 -0.011539200000 -0.008807771000 -0.055605060000 0.000000000000 0.000000000000
0.070461760000 0.177918300000 -0.081603300000 0.020134320000 0.014267890000 -0.000206087000 0.102506200000 0.000000000000 0.000000000000
0.128839200000 0.532407600000 -0.328398000000 0.084050860000 0.197771900000 0.388285700000 0.226552700000 0.000000000000 0.000000000000
0.092693520000 0.375283000000 -0.365456100000 0.098482500000 0.094932160000 0.097434300000 0.601728900000 0.000000000000 0.000000000000
0.012299490000 0.051981230000 0.210221800000 -0.068385230000 0.026789500000 0.006858569000 -1.402974000000 0.000000000000 0.000000000000
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0.000172270000 0.000379409000 0.368430800000 -0.277698400000 0.182072500000 2.666580000000 3.094789000000 0.000000000000 0.000000000000
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0.000048929000 0.000321925000 -0.006410776000 0.619372300000 -1.113944000000 -2.684065000000 6.944158000000 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
22640.970000000001 5357.545000000000 1740.373000000000 666.616300000000 283.638400000000 129.797600000000 62.679560000000 31.504410000000 16.235250000000 8.518324000000 4.519005000000 2.366591000000 1.215235000000 0.614348000000 0.300745000000 0.126004000000 0.054840000000 0.023557000000 0.010120000000
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0.000625000000 -0.000205000000 0.000050000000 0.000060000000 0.000128000000 -0.000130000000 0.000000000000 0.000000000000
0.002830000000 -0.000932000000 0.000227000000 0.000274000000 0.000534000000 -0.000752000000 0.000000000000 0.000000000000
0.010530000000 -0.003484000000 0.000853000000 0.001025000000 0.002164000000 -0.002212000000 0.000000000000 0.000000000000
0.032881000000 -0.011019000000 0.002686000000 0.003250000000 0.006307000000 -0.008893000000 0.000000000000 0.000000000000
0.085884000000 -0.029415000000 0.007225000000 0.008674000000 0.018377000000 -0.018262000000 0.000000000000 0.000000000000
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145.468000000000 43.418800000000 16.576800000000 6.971110000000 3.133470000000 1.457680000000 0.674538000000 0.305162000000 0.134113000000 0.057270000000 0.023354000000 0.009520000000
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1.416700000000 0.399200000000 0.112500000000 0.031280000000
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0.996300000000 0.257300000000 0.072360000000
1.000000000000 0.000000000000 0.000000000000
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1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
119495000.000000000000 21499200.000000000000 4807030.000000000000 1284400.000000000000 3965950.000000000000 1375750.000000000000 52366.800000000003 21454.900000000001 9316.059999999999 4235.400000000000 1997.440000000000 970.430000000000 483.271000000000 245.806000000000 127.360000000000 67.078800000000 35.837100000000 19.371300000000 10.557100000000 5.772490000000 3.145400000000 1.692490000000 0.888649000000 0.471093000000 0.249286000000 0.099988000000 0.046369000000 0.021606000000 0.010070000000
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205.606000000000 61.022700000000 23.363000000000 9.963460000000 4.489450000000 2.117950000000 1.012018000000 0.481045000000 0.226488000000 0.105057000000 0.047682000000 0.020660000000 0.008950000000
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2.340000000000 0.765700000000 0.250500000000 0.082000000000 0.024820000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.727200000000 0.544500000000 0.171700000000 0.048840000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
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1.159200000000 0.330800000000 0.094890000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.138630000000
1.000000000000
Sc: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
2715278.000000000000 406598.400000000023 92530.039999999994 26207.919999999998 8549.429000000000 3085.975000000000 1203.172000000000 498.486900000000 216.736000000000 97.874760000000 45.204330000000 20.211870000000 9.574751000000 4.540346000000 2.629500000000 1.995687000000 0.942215000000 0.617400000000 0.417845000000 0.095761000000 0.051351000000 0.023878000000 0.011100000000
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0.000063347880 -0.000036718290 0.000000000000 0.000000000000 0.000007108513 -0.000001711419 -0.000002981907 0.000000000000 -0.000004822853 0.000000000000
0.000333038400 -0.000193088300 0.000000000000 0.000000000000 0.000037381260 -0.000009008469 -0.000015225860 0.000000000000 -0.000023950050 0.000000000000
0.001404055000 -0.000814687000 0.000000000000 0.000000000000 0.000157882800 -0.000037999970 -0.000066846860 0.000000000000 -0.000109033500 0.000000000000
0.005081725000 -0.002955526000 0.000000000000 0.000000000000 0.000573768600 -0.000138322700 -0.000231312900 0.000000000000 -0.000360194400 0.000000000000
0.016269260000 -0.009520035000 0.000000000000 0.000000000000 0.001859244000 -0.000447369200 -0.000795972900 0.000000000000 -0.001311233000 0.000000000000
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1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Sc:aug-cc-pwCVQZ
Dunning's correlation consistent basis set
6
0 1 2 3 4 5
11 10 8 5 4 3
25 21 14 5 4 3
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Sc:aug-cc-pwCV5Z
Dunning's correlation consistent basis set
7
0 1 2 3 4 5 6
12 11 9 6 5 4 3
31 23 15 6 5 4 3
119495000.000000000000 21499200.000000000000 4807030.000000000000 1284400.000000000000 396595.000000000000 137575.000000000000 52366.800000000003 21454.900000000001 9316.059999999999 4235.400000000000 1997.440000000000 970.430000000000 483.271000000000 245.806000000000 127.360000000000 67.078800000000 35.837100000000 19.371300000000 10.557100000000 5.772490000000 4.372000000000 3.145400000000 1.692490000000 1.155600000000 0.888649000000 0.471093000000 0.249286000000 0.099988000000 0.046369000000 0.021606000000 0.010070000000
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0.000000000000 0.000000000000 0.291855000000 -0.205377000000 0.596245000000 1.085315000000 0.103726000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.269006000000 0.103672000000 -2.138243000000 -0.012918000000 0.743028000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.188174000000 0.461898000000 1.973082000000 -1.243783000000 0.095337000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.073243000000 0.383400000000 -0.652737000000 0.772399000000 -0.665117000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.006441000000 0.066680000000 -0.231400000000 0.235334000000 -0.178850000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.633300000000 1.529300000000 0.643700000000 0.270900000000 0.082000000000 0.024820000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.181500000000 1.385700000000 0.603600000000 0.171700000000 0.048840000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.878800000000 1.153200000000 0.330800000000 0.094890000000
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
2.360100000000 0.572000000000 0.138630000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Sc:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
5 3 2
14 9 5
38956.081804000001 5849.573363700000 1330.881315400000 375.555341650000 121.872613700000 41.760243729000 81.060633953000 9.205982397200 3.706321573200 5.988890998800 0.973634323780 0.420410192230 0.059440551913 0.022897806303
0.003929320586 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.030093221229 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.148903709500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.514642829060 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.033770807000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.774368516270 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.283185523160 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.677080698400 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.259473367800 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.007782136749 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.025499692745 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.016191560820 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
466.314812620000 109.512170970000 34.375921827000 12.142096955000 4.433676766900 2.097129186600 0.809776069560 0.308340465880 0.089748000000
0.019984300385 0.000000000000 0.000000000000
0.145610430720 0.000000000000 0.000000000000
0.546874662230 0.000000000000 0.000000000000
1.047900601200 0.000000000000 0.000000000000
0.688948903270 0.000000000000 0.000000000000
0.000000000000 0.756192147240 0.000000000000
0.000000000000 1.317821223500 0.000000000000
0.000000000000 0.543122681730 0.000000000000
0.000000000000 0.000000000000 1.000000000000
19.240334928000 5.117899589900 1.655427882700 0.540163556100 0.162112145180
0.027039082144 0.000000000000
0.138036847430 0.000000000000
0.348690864030 0.000000000000
0.485941857170 0.000000000000
0.000000000000 0.343744496890
Sc:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 3 2 1
14 9 5 1
38956.081804000001 5849.573363700000 1330.881315400000 375.555341650000 121.872613700000 41.760243729000 81.060633953000 9.205982397200 3.706321573200 5.988890998800 0.973634323780 0.420410192230 0.059440551913 0.022897806303
0.003929320586 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.030093221229 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.148903709500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.514642829060 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.033770807000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.774368516270 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.283185523160 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.677080698400 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.259473367800 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.007782136749 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.025499692745 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.016191560820 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
466.314812620000 109.512170970000 34.375921827000 12.142096955000 4.433676766900 2.097129186600 0.809776069560 0.308340465880 0.089748000000
0.019984300385 0.000000000000 0.000000000000
0.145610430720 0.000000000000 0.000000000000
0.546874662230 0.000000000000 0.000000000000
1.047900601200 0.000000000000 0.000000000000
0.688948903270 0.000000000000 0.000000000000
0.000000000000 0.756192147240 0.000000000000
0.000000000000 1.317821223500 0.000000000000
0.000000000000 0.543122681730 0.000000000000
0.000000000000 0.000000000000 1.000000000000
19.240334928000 5.117899589900 1.655427882700 0.540163556100 0.162112145180
0.027039082144 0.000000000000
0.138036847430 0.000000000000
0.348690864030 0.000000000000
0.485941857170 0.000000000000
0.000000000000 0.343744496890
0.345000000000
1.000000000000
Sc:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 4 4 1
17 11 7 1
191612.918739999994 28723.850363000001 6537.011649000000 1850.309717100000 602.388551560000 216.173247660000 83.712517880000 32.908707189000 211.343932340000 65.128920139000 10.034311535000 4.159688459700 6.000904161300 0.982557841500 0.424831927730 0.077185462096 0.030147219702
0.000230764759 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001789032995 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009299040114 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037739438011 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.122271483590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288148214700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.405175430990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.205660196230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024527991462 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.115701581420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.559952833170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.560877650730 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.228404943250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.719489703780 0.000000000000 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
947.341228230000 224.096997320000 71.560334882000 26.444824490000 10.393798285000 4.160630455900 15.565737135000 2.112154486500 0.841847090210 0.322975426520 0.089748000000
0.002473720874 0.000000000000 0.000000000000 0.000000000000
0.019742967060 0.000000000000 0.000000000000 0.000000000000
0.090357147549 0.000000000000 0.000000000000 0.000000000000
0.252016025030 0.000000000000 0.000000000000 0.000000000000
0.396755359290 0.000000000000 0.000000000000 0.000000000000
0.232086245170 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.027129423974 0.000000000000 0.000000000000
0.000000000000 0.551092566290 0.000000000000 0.000000000000
0.000000000000 1.009063580600 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
30.989390993000 8.690546506900 2.952025633700 1.076191074500 0.383389150950 0.125346861130 0.041000000000
0.011902837431 0.000000000000 0.000000000000 0.000000000000
0.067655856850 0.000000000000 0.000000000000 0.000000000000
0.213325397220 0.000000000000 0.000000000000 0.000000000000
0.383910755780 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.433547162590 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.245092638220 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.345000000000
1.000000000000
Sc:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 5 4 2 1
17 12 7 2 1
191612.918739999994 28723.850363000001 6537.011649000000 1850.309717100000 602.388551560000 216.173247660000 83.712517880000 32.908707189000 211.343932340000 65.128920139000 10.034311535000 4.159688459700 6.000904161300 0.982557841500 0.424831927730 0.077185462096 0.030147219702
0.000230764759 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001789032995 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009299040114 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037739438011 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.122271483590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288148214700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.405175430990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.205660196230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024527991462 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.115701581420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.559952833170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.560877650730 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.228404943250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.719489703780 0.000000000000 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
947.341228230000 224.096997320000 71.560334882000 26.444824490000 10.393798285000 4.160630455900 15.565737135000 2.112154486500 0.841847090210 0.322975426520 0.123900000000 0.047530000000
0.002473720874 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.019742967060 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.090357147549 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.252016025030 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.396755359290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.232086245170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.027129423974 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.551092566290 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.009063580600 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
30.989390993000 8.690546506900 2.952025633700 1.076191074500 0.383389150950 0.125346861130 0.041000000000
0.011902837431 0.000000000000 0.000000000000 0.000000000000
0.067655856850 0.000000000000 0.000000000000 0.000000000000
0.213325397220 0.000000000000 0.000000000000 0.000000000000
0.383910755780 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.433547162590 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.245092638220 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.442000000000 0.110000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.247000000000
1.000000000000
Sc:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 6 5 3 1
24 18 9 3 1
2855231.126399999950 427433.342209999973 97233.218544999996 27496.222846000001 8948.732440899999 3221.039729200000 1252.053407700000 517.260933760000 224.331272420000 101.105516710000 46.684957855000 947.759654840000 293.072628460000 111.702306570000 47.756215212000 21.121984009000 9.776592219800 4.598269934000 1.992848776700 0.959399544570 0.425667900700 0.098132196006 0.056894222237 0.025369907195
0.000008486279 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000065998093 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000347409681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001469409952 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005341066729 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.017200652511 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.049287065332 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.122735345500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.249101838440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.358843669970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.277828113190 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.003612301925 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.035616224567 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.166640642480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.325310513990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
4611.468024200000 1092.466645800000 354.419232650000 134.833902860000 56.610873926000 25.336605518000 11.741313238000 5.569726862500 2.594995406200 35.951198081000 12.301020232000 2.387655775500 1.103182360000 0.500084794960 0.207965087990 0.101000000000 0.048000000000 0.023000000000
0.000191806560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001680189775 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009276333842 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037537202735 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.114930452170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.254468110840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379933527650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.309487763880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.086972259257 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.005578044692 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.025933825208 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.274890942040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.592080471420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.491134718530 0.000000000000 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
73.531179748000 21.764759639000 7.923370169000 3.184788977800 1.342779001900 0.561495749830 0.227640736500 0.085211221793 0.035000000000
0.002250635498 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.016377610133 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.063330446952 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.170562085480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.301190202990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.481000000000 0.345000000000 0.110000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.247000000000
1.000000000000
Sc:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 6 5 3 2
24 18 9 3 2
2855231.126399999950 427433.342209999973 97233.218544999996 27496.222846000001 8948.732440899999 3221.039729200000 1252.053407700000 517.260933760000 224.331272420000 101.105516710000 46.684957855000 947.759654840000 293.072628460000 111.702306570000 47.756215212000 21.121984009000 9.776592219800 4.598269934000 1.992848776700 0.959399544570 0.425667900700 0.098132196006 0.056894222237 0.025369907195
0.000008486279 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000065998093 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000347409681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001469409952 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005341066729 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.017200652511 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.049287065332 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.122735345500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.249101838440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.358843669970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.277828113190 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.003612301925 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.035616224567 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.166640642480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4611.468024200000 1092.466645800000 354.419232650000 134.833902860000 56.610873926000 25.336605518000 11.741313238000 5.569726862500 2.594995406200 35.951198081000 12.301020232000 2.387655775500 1.103182360000 0.500084794960 0.207965087990 0.101000000000 0.048000000000 0.023000000000
0.000191806560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001680189775 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009276333842 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037537202735 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.114930452170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.254468110840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379933527650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.309487763880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.086972259257 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.005578044692 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.025933825208 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.274890942040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.592080471420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.491134718530 0.000000000000 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
73.531179748000 21.764759639000 7.923370169000 3.184788977800 1.342779001900 0.561495749830 0.227640736500 0.085211221793 0.035000000000
0.002250635498 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.016377610133 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.063330446952 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.170562085480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.301190202990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.481000000000 0.345000000000 0.110000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.531000000000 0.133000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc:def2-SVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 4 2 1
14 10 5 1
38956.081804000001 5849.573363700000 1330.881315400000 375.555341650000 121.872613700000 41.760243729000 81.060633953000 9.205982397200 3.706321573200 5.988890998800 0.973634323780 0.420410192230 0.059440551913 0.022897806303
0.003929320586 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.030093221229 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.148903709500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.514642829060 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.033770807000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.774368516270 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.283185523160 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.677080698400 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.259473367800 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.007782136749 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.025499692745 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.016191560820 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
466.314812620000 109.512170970000 34.375921827000 12.142096955000 4.433676766900 2.097129186600 0.809776069560 0.308340465880 0.089748000000 0.028148150384
0.019984300385 0.000000000000 0.000000000000 0.000000000000
0.145610430720 0.000000000000 0.000000000000 0.000000000000
0.546874662230 0.000000000000 0.000000000000 0.000000000000
1.047900601200 0.000000000000 0.000000000000 0.000000000000
0.688948903270 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.756192147240 0.000000000000 0.000000000000
0.000000000000 1.317821223500 0.000000000000 0.000000000000
0.000000000000 0.543122681730 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
19.240334928000 5.117899589900 1.655427882700 0.540163556100 0.162112145180
0.027039082144 0.000000000000
0.138036847430 0.000000000000
0.348690864030 0.000000000000
0.485941857170 0.000000000000
0.000000000000 0.343744496890
0.345000000000
1.000000000000
Sc:def2-TZVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 5 4 1
17 12 7 1
191612.918739999994 28723.850363000001 6537.011649000000 1850.309717100000 602.388551560000 216.173247660000 83.712517880000 32.908707189000 211.343932340000 65.128920139000 10.034311535000 4.159688459700 6.000904161300 0.982557841500 0.424831927730 0.077185462096 0.030147219702
0.000230764759 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001789032995 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009299040114 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037739438011 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.122271483590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288148214700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.405175430990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.205660196230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024527991462 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.115701581420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.559952833170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.560877650730 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.228404943250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.719489703780 0.000000000000 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
947.341228230000 224.096997320000 71.560334882000 26.444824490000 10.393798285000 4.160630455900 15.565737135000 2.112154486500 0.841847090210 0.322975426520 0.089748000000 0.022452578888
0.002473720874 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.019742967060 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.090357147549 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.252016025030 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.396755359290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.232086245170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.027129423974 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.551092566290 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.009063580600 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
30.989390993000 8.690546506900 2.952025633700 1.076191074500 0.383389150950 0.125346861130 0.041000000000
0.011902837431 0.000000000000 0.000000000000 0.000000000000
0.067655856850 0.000000000000 0.000000000000 0.000000000000
0.213325397220 0.000000000000 0.000000000000 0.000000000000
0.383910755780 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.433547162590 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.245092638220 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.345000000000
1.000000000000
Sc:def2-TZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 6 4 2 1
17 13 7 2 1
191612.918739999994 28723.850363000001 6537.011649000000 1850.309717100000 602.388551560000 216.173247660000 83.712517880000 32.908707189000 211.343932340000 65.128920139000 10.034311535000 4.159688459700 6.000904161300 0.982557841500 0.424831927730 0.077185462096 0.030147219702
0.000230764759 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001789032995 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009299040114 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037739438011 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.122271483590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.288148214700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.405175430990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.205660196230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.024527991462 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.115701581420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.559952833170 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.560877650730 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.228404943250 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.719489703780 0.000000000000 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
947.341228230000 224.096997320000 71.560334882000 26.444824490000 10.393798285000 4.160630455900 15.565737135000 2.112154486500 0.841847090210 0.322975426520 0.123900000000 0.047530000000 0.022452578888
0.002473720874 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.019742967060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.090357147549 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.252016025030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.396755359290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.232086245170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.027129423974 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.551092566290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.009063580600 0.000000000000 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
30.989390993000 8.690546506900 2.952025633700 1.076191074500 0.383389150950 0.125346861130 0.041000000000
0.011902837431 0.000000000000 0.000000000000 0.000000000000
0.067655856850 0.000000000000 0.000000000000 0.000000000000
0.213325397220 0.000000000000 0.000000000000 0.000000000000
0.383910755780 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.433547162590 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.245092638220 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.442000000000 0.110000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.247000000000
1.000000000000
Sc:def2-QZVPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 6 5 3 1
24 18 9 3 1
2855231.126399999950 427433.342209999973 97233.218544999996 27496.222846000001 8948.732440899999 3221.039729200000 1252.053407700000 517.260933760000 224.331272420000 101.105516710000 46.684957855000 947.759654840000 293.072628460000 111.702306570000 47.756215212000 21.121984009000 9.776592219800 4.598269934000 1.992848776700 0.959399544570 0.425667900700 0.098132196006 0.056894222237 0.025369907195
0.000008486279 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000065998093 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000347409681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001469409952 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005341066729 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.017200652511 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.049287065332 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.122735345500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.249101838440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.358843669970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.277828113190 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4611.468024200000 1092.466645800000 354.419232650000 134.833902860000 56.610873926000 25.336605518000 11.741313238000 5.569726862500 2.594995406200 35.951198081000 12.301020232000 2.387655775500 1.103182360000 0.500084794960 0.207965087990 0.101000000000 0.048000000000 0.023000000000
0.000191806560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001680189775 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009276333842 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037537202735 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.114930452170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.254468110840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379933527650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.309487763880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.086972259257 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
73.531179748000 21.764759639000 7.923370169000 3.184788977800 1.342779001900 0.561495749830 0.227640736500 0.085211221793 0.035000000000
0.002250635498 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.016377610133 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.063330446952 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.170562085480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.301190202990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.481000000000 0.345000000000 0.110000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.247000000000
1.000000000000
Sc:def2-QZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
11 6 5 3 2
24 18 9 3 2
2855231.126399999950 427433.342209999973 97233.218544999996 27496.222846000001 8948.732440899999 3221.039729200000 1252.053407700000 517.260933760000 224.331272420000 101.105516710000 46.684957855000 947.759654840000 293.072628460000 111.702306570000 47.756215212000 21.121984009000 9.776592219800 4.598269934000 1.992848776700 0.959399544570 0.425667900700 0.098132196006 0.056894222237 0.025369907195
0.000008486279 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000065998093 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000347409681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001469409952 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.005341066729 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.017200652511 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.049287065332 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.122735345500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.249101838440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.358843669970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.277828113190 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.003612301925 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.035616224567 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.166640642480 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.325310513990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
4611.468024200000 1092.466645800000 354.419232650000 134.833902860000 56.610873926000 25.336605518000 11.741313238000 5.569726862500 2.594995406200 35.951198081000 12.301020232000 2.387655775500 1.103182360000 0.500084794960 0.207965087990 0.101000000000 0.048000000000 0.023000000000
0.000191806560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.001680189775 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.009276333842 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.037537202735 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.114930452170 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.254468110840 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379933527650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.309487763880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.086972259257 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.005578044692 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.025933825208 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.274890942040 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.592080471420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.491134718530 0.000000000000 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
73.531179748000 21.764759639000 7.923370169000 3.184788977800 1.342779001900 0.561495749830 0.227640736500 0.085211221793 0.035000000000
0.002250635498 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.016377610133 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.063330446952 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.170562085480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.301190202990 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.481000000000 0.345000000000 0.110000000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.531000000000 0.133000000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc:LANL2DZ
Hay and Wadt's LANL2DZ Gaussian basis set
3
0 1 2
3 3 2
5 5 5
3.717000000000 1.097000000000 0.416400000000 0.076100000000 0.028400000000
-0.392629200000 0.219744600000 0.000000000000
0.714733900000 -0.454606700000 0.000000000000
0.550940000000 -0.693818100000 0.000000000000
0.000000000000 1.126017200000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
10.400000000000 1.311000000000 0.426600000000 0.047000000000 0.014000000000
-0.049261500000 0.000000000000 0.000000000000
0.607196500000 0.000000000000 0.000000000000
0.491758200000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
15.130000000000 4.205000000000 1.303000000000 0.368000000000 0.081200000000
0.037929100000 0.000000000000
0.173836000000 0.000000000000
0.426805700000 0.000000000000
0.623853900000 0.000000000000
0.000000000000 1.000000000000
Sc: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
1036.890000000000 275.240000000000 58.607500000000 21.618600000000 9.973820000000 5.413340000000 3.595960000000 1.958780000000 1.158470000000 0.738494000000 0.389470000000 0.179364000000 0.118722000000 0.053278000000 0.026211000000
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
330.158000000000 141.982000000000 28.529300000000 10.848500000000 4.926680000000 3.630690000000 2.052950000000 1.159620000000 0.763435000000 0.449814000000 0.222627000000 0.114438000000 0.055557000000 0.032718000000
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
121.219000000000 39.088600000000 14.045500000000 4.887360000000 3.032630000000 1.570310000000 0.938028000000 0.477200000000 0.278050000000 0.144553000000 0.070436000000 0.055553000000
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
55.842600000000 20.833600000000 6.373150000000 3.662560000000 2.254780000000 1.304470000000 0.699998000000 0.276405000000 0.174502000000 0.101369000000 0.068213000000
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
23.947700000000 8.095030000000 3.454910000000 2.281240000000 1.176780000000 0.535340000000 0.236492000000 0.177342000000 0.095727000000
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
8.303610000000 3.129130000000 1.931770000000 0.911609000000 0.315002000000 0.160973000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.253860000000 1.779190000000 0.669988000000 0.262227000000
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
Sc: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
142.827754000000 63.032568000000 28.360804000000 12.984412000000 6.036391000000 2.843422000000 1.354043000000 0.650334000000 0.314276000000 0.152440000000 0.074032000000
-1.000012340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.189076620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.475674150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
105.466614220000 27.121299280000 7.354879220000 2.580678960000 1.557199920000 0.853563410000 0.377329570000 0.160676980000 0.084425820000
-0.610236910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.534290920000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.894947500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.900966410000 0.000000000000 0.000000000000 0.000000000000 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
47.354483040000 12.514974300000 3.597134490000 2.027950820000 0.901152280000 0.444110630000 0.177696060000
1.835657960000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
10.000264940000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.261768310000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.484133500000 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
41.479444070000 13.758120550000 5.258357560000 2.261847990000 0.954227490000 0.434242150000
-0.386739260000 0.000000000000 0.000000000000
-0.775656780000 0.000000000000 0.000000000000
1.287055370000 0.000000000000 0.000000000000
2.444338640000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
11.076475300000 2.516276450000 0.926264410000 0.324787950000
1.207659710000 0.000000000000
1.329805300000 0.000000000000
1.190659890000 0.000000000000
0.000000000000 1.000000000000
Sc: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
13.119100000000 6.686080000000 3.348810000000 1.609740000000 0.874205000000 0.429772000000 0.193282000000 0.105420000000 0.050053100000
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
36.982500000000 12.257900000000 6.128980000000 2.100800000000 1.145760000000 0.634029000000 0.325517000000 0.158713000000 0.085956700000
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
17.254700000000 6.808190000000 3.384600000000 1.272700000000 0.583944000000 0.211175000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.889260000000 1.173760000000 0.735426000000 0.392188000000
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
3.748150000000 1.092670000000 0.566377000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.526170000000 0.700543000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
142.827754000000 63.032568000000 28.360804000000 12.984412000000 6.036391000000 2.843422000000 1.354043000000 0.650334000000 0.314276000000 0.152440000000 0.074032000000
-1.000012340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.189076620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.475674150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
105.466614220000 27.121299280000 7.354879220000 2.580678960000 1.557199920000 0.853563410000 0.377329570000 0.160676980000 0.084425820000
-0.610236910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.534290920000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.894947500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.900966410000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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
47.856600000000 11.494300000000 3.467710000000 2.057050000000 0.929220000000 0.442333000000 0.182064000000 0.080590400000
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
41.628400000000 13.133700000000 4.011030000000 1.863730000000 0.896959000000 0.403172000000
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
9.388940000000 2.602900000000 0.978722000000 0.283029000000 0.141513000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.143720000000 0.721097000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
24.759900000000 11.264200000000 5.529590000000 2.651920000000 1.064410000000 0.572652000000 0.301529000000 0.124866000000 0.073028100000
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
22.791600000000 6.905330000000 2.580680000000 1.557200000000 0.853563000000 0.377330000000 0.160677000000 0.086006500000 0.042321700000
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
47.354600000000 12.514800000000 3.417980000000 2.141150000000 0.902332000000 0.445366000000 0.182434000000 0.080558500000
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
41.493900000000 13.544600000000 4.919320000000 2.094750000000 0.951416000000 0.486568000000 0.160285000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.987100000000 1.656990000000 0.854841000000 0.298085000000 0.174719000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.351580000000 0.806691000000 0.411402000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.517418000000
1.000000000000
Sc: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
1229.480000000000 166.907000000000 76.875700000000 35.633700000000 17.865500000000 10.684200000000 6.192640000000 3.943800000000 1.948370000000 1.100510000000 0.473515000000 0.233947000000 0.119035000000 0.059490800000 0.023839200000
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
415.554000000000 113.482000000000 43.861500000000 18.921900000000 10.588300000000 6.298010000000 3.397420000000 1.506730000000 0.960900000000 0.256436000000 0.183229000000 0.100575000000 0.053093200000
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
65.958300000000 18.013000000000 8.496830000000 3.635890000000 1.879580000000 1.093370000000 0.651738000000 0.295341000000 0.150273000000 0.068644600000 0.026277400000
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
33.033000000000 11.102700000000 4.164660000000 2.084930000000 1.034720000000 0.468396000000 0.272325000000 0.141557000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
10.415200000000 3.227380000000 2.074400000000 1.055010000000 0.567758000000 0.283475000000 0.167979000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.499960000000 1.779070000000 1.090520000000 0.597091000000 0.221573000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.885233000000 0.254642000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
13.119100000000 6.686080000000 3.348810000000 1.609740000000 0.874205000000 0.429772000000 0.193282000000 0.105420000000 0.050053100000 0.024058300000
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
36.982500000000 12.257900000000 6.128980000000 2.100800000000 1.145760000000 0.634029000000 0.325517000000 0.158713000000 0.085956700000 0.050284700000
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
17.254700000000 6.808190000000 3.384600000000 1.272700000000 0.583944000000 0.211175000000 0.012683200000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.889260000000 1.173760000000 0.735426000000 0.392188000000
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
3.748150000000 1.092670000000 0.566377000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.526170000000 0.700543000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
142.827754000000 63.032568000000 28.360804000000 12.984412000000 6.036391000000 2.843422000000 1.354043000000 0.650334000000 0.314276000000 0.152440000000 0.074032000000 0.037244200000
-1.000012340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.189076620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.475674150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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
105.466614220000 27.121299280000 7.354879220000 2.580678960000 1.557199920000 0.853563410000 0.377329570000 0.160676980000 0.084425820000 0.021225900000
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1.534290920000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -1.894947500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.900966410000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 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
47.856600000000 11.494300000000 3.467710000000 2.057050000000 0.929220000000 0.442333000000 0.182064000000 0.080590400000 0.008226520000
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
41.628400000000 13.133700000000 4.011030000000 1.863730000000 0.896959000000 0.403172000000
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
9.388940000000 2.602900000000 0.978722000000 0.283029000000 0.141513000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.143720000000 0.721097000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
24.759900000000 11.264200000000 5.529590000000 2.651920000000 1.064410000000 0.572652000000 0.301529000000 0.124866000000 0.073028100000 0.037244200000
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
22.791600000000 6.905330000000 2.580680000000 1.557200000000 0.853563000000 0.377330000000 0.160677000000 0.086006500000 0.042321700000 0.021225900000
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
47.354600000000 12.514800000000 3.417980000000 2.141150000000 0.902332000000 0.445366000000 0.182434000000 0.080558500000 0.008226520000
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
41.493900000000 13.544600000000 4.919320000000 2.094750000000 0.951416000000 0.486568000000 0.160285000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.987100000000 1.656990000000 0.854841000000 0.298085000000 0.174719000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.351580000000 0.806691000000 0.411402000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.517418000000
1.000000000000
Sc: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
1229.480000000000 166.907000000000 76.875700000000 35.633700000000 17.865500000000 10.684200000000 6.192640000000 3.943800000000 1.948370000000 1.100510000000 0.473515000000 0.233947000000 0.119035000000 0.059490800000 0.023839200000
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
415.554000000000 113.482000000000 43.861500000000 18.921900000000 10.588300000000 6.298010000000 3.397420000000 1.506730000000 0.960900000000 0.256436000000 0.183229000000 0.100575000000 0.053093200000
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
65.958300000000 18.013000000000 8.496830000000 3.635890000000 1.879580000000 1.093370000000 0.651738000000 0.295341000000 0.150273000000 0.068644600000 0.026277400000
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
33.033000000000 11.102700000000 4.164660000000 2.084930000000 1.034720000000 0.468396000000 0.272325000000 0.141557000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
10.415200000000 3.227380000000 2.074400000000 1.055010000000 0.567758000000 0.283475000000 0.167979000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
3.499960000000 1.779070000000 1.090520000000 0.597091000000 0.221573000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.885233000000 0.254642000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Sc: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
7401.106971800000 3076.154816200000 1328.030483700000 594.961434700000 276.294311700000 132.832153100000 66.015927800000 33.860365000000 17.890798300000 9.717941000000 5.414398300000 3.086725700000 1.795880100000 1.063340400000 0.638850400000 0.388253600000 0.237920000000 0.146528000000 0.090393500000
0.101361232700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.109341571600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.390313097500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.599607606700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.682566278900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
1209.577408000000 503.566487300000 215.688624500000 94.882537300000 42.786187200000 19.736853500000 9.292646100000 4.455054100000 2.169318700000 1.070043200000 0.533201400000 0.267645800000 0.134942400000 0.068136200000
0.109862795200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.260493127600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.668512722600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.687869345400 0.000000000000 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
295.174222300000 123.077179300000 53.077655100000 23.614136700000 10.807555300000 5.072564600000 2.433375200000 1.188789600000 0.589193500000 0.295077400000 0.148714000000 0.075107700000
0.104907314700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.370994853800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.922690237200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
79.221293200000 28.200961300000 12.096463400000 5.640110500000 2.696296700000 1.281330800000 0.581438800000 0.322704800000 0.162412400000 0.082826600000
0.168704582700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.603103515400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.779618441000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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
17.888815600000 7.840256000000 3.436505300000 1.506376200000 0.660345200000 0.289481900000 0.126904200000
0.108671624600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.349767227700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.698717687600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.614529867000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.135099470000 1.566971253300 0.593794400000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
2.545502307800
1.000000000000
Sc: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
98612.746503999995 7210.312550100000 4075.863944500000 2501.511527300000 846.283000500000 497.813515700000 298.016777700000 162.652361600000 59.603388400000 35.060815700000 20.624008700000 12.131769500000 4.490212000000 2.450679400000 1.481737100000 0.837600100000 0.176526300000 0.099787200000 0.060635300000
0.288153700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
3.097147700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-3.046854700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
7.866717700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
10.790831200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
6.524730600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
11.819068200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
5.801158500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-1.915441200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
2.587365000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
8.594444700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
6.983773500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -2.223172400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.086592800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.759614800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.869316900000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.061105500000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.022991300000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.010864800000
10.809987100000 3.205851400000 0.973925400000 0.300268400000 0.093035500000
-0.016261200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.009510400000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.021681900000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000892700000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.023748900000
15.010272600000 4.248944900000 1.249685400000 0.376366500000 0.114263200000
0.000127000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000722400000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001286300000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000446400000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000042500000
3.309516000000 1.705429700000 0.876931600000
-0.003059400000 0.000000000000
-0.012795400000 0.000000000000
0.000000000000 0.006747300000
5.440720500000 1.724611200000 0.558165300000
0.031742300000 0.000000000000 0.000000000000
0.000000000000 0.035218400000 0.000000000000
0.000000000000 0.000000000000 0.012081900000
Sc:LANL2DZ-ECP-10
LANL2DZ ECP
*
NCORE = 10 LMAX =2
d-ul
-10.000000000000 1 237.316652800000
-48.969555300000 2 42.648900400000
-8.706604400000 2 10.621122900000
s-ul
3.000000000000 0 69.255232400000
17.058455900000 1 58.895341600000
167.959541200000 2 27.263745900000
179.838211300000 2 5.473730400000
-121.152314400000 2 5.152360700000
p-ul
5.000000000000 0 77.251297000000
6.108819500000 1 44.452715500000
192.938491400000 2 53.685475200000
127.227475500000 2 18.942117000000
68.094597400000 2 4.797057300000
-41.646910800000 2 4.414292500000
*
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