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

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Y:cc-pVDZ-PP
Peterson's correlation consistent ECP basis set
4
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Y:cc-pVTZ-PP
Peterson's correlation consistent ECP basis set
5
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Y:cc-pVQZ-PP
Peterson's correlation consistent ECP basis set
6
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Y:cc-pV5Z-PP
Peterson's correlation consistent ECP basis set
7
0 1 2 3 4 5 6
7 7 6 4 3 2 1
16 13 11 4 3 2 1
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Y:aug-cc-pVDZ-PP
Peterson's correlation consistent ECP basis set
4
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5 5 4 2
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Y:aug-cc-pVTZ-PP
Peterson's correlation consistent ECP basis set
5
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Y:aug-cc-pVQZ-PP
Peterson's correlation consistent ECP basis set
6
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44.470700000000 12.226000000000 5.014590000000 1.665760000000 0.889400000000 0.449232000000 0.217854000000 0.102324000000 0.046840000000 0.020594000000 0.009100000000
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0.160810000000 -0.198969000000 0.291565000000 -0.679510000000 0.000000000000 0.000000000000
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0.913500000000 0.283600000000 0.088000000000 0.027700000000
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0.581900000000 0.173500000000 0.053700000000
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1.000000000000 0.000000000000
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Y:aug-cc-pV5Z-PP
Peterson's correlation consistent ECP basis set
7
0 1 2 3 4 5 6
8 8 7 5 4 3 2
17 14 12 5 4 3 2
14079.799999999999 2247.380000000000 520.237000000000 150.811000000000 24.503000000000 15.241800000000 9.500840000000 3.823720000000 2.275860000000 1.064410000000 0.585549000000 0.305302000000 0.120972000000 0.066388000000 0.032838000000 0.016378000000 0.008200000000
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1.645800000000 0.573500000000 0.199900000000 0.069700000000 0.023900000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.671000000000 0.224200000000 0.071900000000
1.000000000000 0.000000000000 0.000000000000
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0.399300000000 0.118400000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Y:aug-cc-pwCVDZ-PP
Peterson's correlation consistent ECP basis set
4
0 1 2 3
6 6 5 3
10 9 8 3
29.293500000000 16.682700000000 10.423500000000 3.095260000000 0.707971000000 0.322567000000 0.298400000000 0.069085000000 0.027415000000 0.010900000000
0.006666000000 0.000000000000 0.011242000000 -0.001358000000 0.000000000000 0.000000000000
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0.786379000000 0.000000000000 1.202636000000 -0.338509000000 0.000000000000 0.000000000000
0.463958000000 0.000000000000 -0.487582000000 -0.335417000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.020486000000 0.000000000000 -1.863639000000 0.658147000000 0.000000000000 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
9.027150000000 4.024270000000 0.990674000000 0.472797000000 0.332700000000 0.219734000000 0.080088000000 0.030640000000 0.011700000000
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0.432082000000 0.000000000000 0.298685000000 -0.149527000000 0.000000000000 0.000000000000
0.498348000000 0.000000000000 0.889219000000 -0.224337000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.195742000000 0.000000000000 -1.485478000000 -0.011470000000 0.000000000000 0.000000000000
0.014083000000 0.000000000000 -0.113112000000 0.636497000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.304500000000 1.320190000000 0.983000000000 0.561405000000 0.226702000000 0.087949000000 0.032305000000 0.011900000000
0.000000000000 0.004433000000 -0.004391000000 0.000000000000 0.000000000000
0.000000000000 -0.149910000000 0.119682000000 0.000000000000 0.000000000000
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0.849900000000 0.202800000000 0.048400000000
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0.000000000000 0.000000000000 1.000000000000
Y:aug-cc-pwCVTZ-PP
Peterson's correlation consistent ECP basis set
5
0 1 2 3 4
8 8 7 4 3
13 12 11 4 3
121.555000000000 13.350800000000 8.343040000000 5.212620000000 2.848220000000 1.159500000000 0.736092000000 0.724800000000 0.339525000000 0.085000000000 0.045719000000 0.021775000000 0.010400000000
0.000000000000 0.000000000000 0.000399000000 -0.000025000000 -0.000138000000 0.000336000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.751546000000 -1.004047000000 -0.309769000000 -2.915901000000 0.000000000000 0.000000000000
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1.332500000000 0.441800000000 0.124800000000 0.035300000000
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1.003400000000 0.276900000000 0.076400000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Y:aug-cc-pwCVQZ-PP
Peterson's correlation consistent ECP basis set
6
0 1 2 3 4 5
9 9 8 5 4 3
17 14 13 5 4 3
5177.130000000000 803.788000000000 176.855000000000 24.709400000000 15.431100000000 9.637060000000 3.655690000000 3.137200000000 2.188790000000 1.960300000000 0.966901000000 0.520335000000 0.268738000000 0.093431000000 0.044278000000 0.020586000000 0.009600000000
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0.000000000000 0.000000000000 0.006856000000 -0.006593000000 -0.002034000000 -0.009876000000 0.021208000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.160810000000 0.291565000000 -0.198969000000 -0.679510000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.259256000000 0.428181000000 -0.326861000000 0.009320000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.313119000000 -0.342895000000 -0.227479000000 1.411830000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.297051000000 -0.812961000000 0.234481000000 -0.949273000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.186563000000 0.361482000000 0.541492000000 -0.527730000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.751500000000 0.699800000000 0.279600000000 0.088000000000 0.027700000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.424000000000 0.560700000000 0.173500000000 0.053700000000
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
1.167900000000 0.339500000000 0.098700000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Y:aug-cc-pwCV5Z-PP
Peterson's correlation consistent ECP basis set
7
0 1 2 3 4 5 6
10 10 9 6 5 4 3
19 16 14 6 5 4 3
14079.799999999999 2247.380000000000 520.237000000000 150.811000000000 24.503000000000 15.241800000000 9.500840000000 3.823720000000 2.275860000000 1.064410000000 0.685300000000 0.585549000000 0.428300000000 0.305302000000 0.120972000000 0.066388000000 0.032838000000 0.016378000000 0.008200000000
0.000000000000 0.000000000000 0.000002000000 -0.000002000000 -0.000001000000 -0.000001000000 0.000001000000 0.000001000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000012000000 -0.000007000000 -0.000006000000 -0.000004000000 0.000020000000 -0.000070000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000055000000 -0.000075000000 -0.000039000000 -0.000017000000 -0.000004000000 0.000212000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000182000000 -0.000060000000 -0.000080000000 -0.000063000000 0.000419000000 -0.001645000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.006395000000 -0.008860000000 -0.004497000000 -0.001867000000 -0.003584000000 0.037417000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.050764000000 0.054964000000 0.031678000000 0.015411000000 -0.008859000000 -0.098216000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.158454000000 -0.155579000000 -0.095987000000 -0.050163000000 0.092717000000 -0.014796000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.302554000000 0.373342000000 0.216861000000 0.106382000000 -0.208240000000 0.102451000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.333514000000 0.183260000000 0.148848000000 0.106053000000 -0.704003000000 2.470034000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.323000000000 -0.255976000000 -0.154879000000 -0.126172000000 1.583242000000 -10.355303000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.658972000000 -2.685667000000 -0.968062000000 -0.289407000000 2.243982000000 13.741315000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.342511000000 3.116923000000 -0.132671000000 -0.298362000000 -6.523251000000 -7.190679000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.031330000000 1.489118000000 1.931160000000 0.070396000000 7.728554000000 -1.687326000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.005626000000 -3.871043000000 0.058403000000 0.542130000000 -4.043063000000 7.116026000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.003864000000 1.135479000000 -1.047637000000 0.506343000000 -1.818260000000 -7.009589000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
77.910800000000 13.703700000000 8.556000000000 5.343350000000 3.130960000000 1.953900000000 1.248130000000 0.996800000000 0.705707000000 0.392040000000 0.212865000000 0.107042000000 0.054346000000 0.027748000000 0.014271000000 0.007300000000
0.000000000000 0.000000000000 0.000138000000 -0.000044000000 -0.000087000000 -0.000101000000 -0.000327000000 -0.000135000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.002543000000 0.000780000000 0.001357000000 -0.005835000000 0.010732000000 0.002554000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.039922000000 -0.012561000000 -0.026301000000 -0.055089000000 -0.087338000000 -0.037332000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.083639000000 0.027715000000 0.056851000000 0.170345000000 0.181529000000 0.084953000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.109676000000 0.032101000000 0.083277000000 0.439567000000 0.143962000000 0.090948000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.232936000000 -0.082214000000 -0.178652000000 -4.272572000000 -0.879601000000 -0.265430000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.415586000000 -0.147004000000 -0.546237000000 6.234302000000 -1.596624000000 -1.098111000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.349368000000 -0.172888000000 -0.361603000000 -2.075111000000 4.861314000000 0.835106000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.142373000000 -0.015948000000 1.154084000000 -3.465692000000 -3.444948000000 1.785252000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.020604000000 0.327948000000 0.656389000000 5.912184000000 -0.735107000000 -2.051706000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001654000000 0.508654000000 -0.818348000000 -4.786507000000 2.867881000000 -0.331825000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000445000000 0.273124000000 -0.374960000000 1.726683000000 -1.605642000000 1.084693000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
45.402400000000 12.933400000000 4.800650000000 2.090800000000 1.859340000000 1.116970000000 0.735000000000 0.643709000000 0.352349000000 0.185368000000 0.093122000000 0.044540000000 0.020068000000 0.009000000000
0.000000000000 0.000000000000 0.000120000000 0.000195000000 -0.000184000000 -0.000151000000 -0.000357000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.001099000000 0.001613000000 -0.003089000000 -0.001258000000 -0.003981000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.006800000000 -0.010129000000 0.019431000000 0.007862000000 0.027863000000 0.000000000000 0.000000000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.030357000000 0.053782000000 -0.095486000000 -0.040262000000 -0.159044000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.099299000000 0.180802000000 -0.300317000000 -0.122842000000 -0.814714000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.180256000000 0.342223000000 -0.693298000000 -0.228948000000 -0.001759000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.245970000000 0.250619000000 0.727955000000 -0.287967000000 2.187236000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.281118000000 -0.508655000000 1.003612000000 -0.137767000000 -2.039782000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.266740000000 -0.675668000000 -1.146929000000 0.276665000000 -0.055693000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.169266000000 0.414490000000 -0.291749000000 0.514856000000 1.409992000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.445100000000 1.066700000000 0.465400000000 0.203000000000 0.069700000000 0.023900000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.763300000000 0.818600000000 0.380000000000 0.120900000000 0.038500000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.625200000000 0.699200000000 0.224200000000 0.071900000000
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
1.346400000000 0.399300000000 0.118400000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
Y:def2-SV(P)
Weigend and Ahlrichs' Gaussian basis set
3
0 1 2
5 3 2
7 6 5
5.132958000000 4.240192000000 1.298280000000 0.829049543470 0.347527589110 0.068418878574 0.027323992904
-1.386484545700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.945958116600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.441826031540 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
2.727920000000 1.979050000000 0.799808868050 0.384093973540 0.161735822640 0.030000000000
-0.372498849119 0.000000000000 0.000000000000
0.325720659960 0.000000000000 0.000000000000
0.500946555025 0.000000000000 0.000000000000
0.443859294928 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.903083306000 1.136323430200 0.456170438770 0.174709507480 0.061978796638
-0.009820979263 0.000000000000
0.191836296641 0.000000000000
0.405977885388 0.000000000000
0.438614855182 0.000000000000
0.000000000000 1.000000000000
Y:def2-SVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 3 2 1
7 6 5 1
5.132958000000 4.240192000000 1.298280000000 0.829049543470 0.347527589110 0.068418878574 0.027323992904
-1.386484545700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.945958116600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.441826031540 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
2.727920000000 1.979050000000 0.799808868050 0.384093973540 0.161735822640 0.030000000000
-0.372498849119 0.000000000000 0.000000000000
0.325720659960 0.000000000000 0.000000000000
0.500946555025 0.000000000000 0.000000000000
0.443859294928 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.903083306000 1.136323430200 0.456170438770 0.174709507480 0.061978796638
-0.009820979263 0.000000000000
0.191836296641 0.000000000000
0.405977885388 0.000000000000
0.438614855182 0.000000000000
0.000000000000 1.000000000000
0.265150000000
1.000000000000
Y:def2-TZVP
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 4 3 1
7 7 5 1
10.000000000000 8.500000000000 3.365390545400 0.688606793850 0.311915029360 0.070326042567 0.027733859327
-0.174876867960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.341523450840 0.000000000000 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
8.055409361600 4.016345875100 1.023291540400 0.498435616360 0.233076618420 0.080000000000 0.027000000000
0.036410978939 0.000000000000 0.000000000000 0.000000000000
-0.208725725470 0.000000000000 0.000000000000 0.000000000000
0.489569293350 0.000000000000 0.000000000000 0.000000000000
0.606119438330 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
3.903083306000 1.136323430200 0.456170438770 0.174709507480 0.061978796638
-0.009820979262 0.000000000000 0.000000000000
0.191836296640 0.000000000000 0.000000000000
0.405977885390 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.265150000000
1.000000000000
Y:def2-TZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 4 3 2 1
7 7 5 2 1
10.000000000000 8.500000000000 3.365390545400 0.688606793850 0.311915029360 0.070326042567 0.027733859327
-0.174876867960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.341523450840 0.000000000000 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
8.055409361600 4.016345875100 1.023291540400 0.498435616360 0.233076618420 0.080000000000 0.027000000000
0.036410978939 0.000000000000 0.000000000000 0.000000000000
-0.208725725470 0.000000000000 0.000000000000 0.000000000000
0.489569293350 0.000000000000 0.000000000000 0.000000000000
0.606119438330 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
3.903083306000 1.136323430200 0.456170438770 0.174709507480 0.061978796638
-0.009820979262 0.000000000000 0.000000000000
0.191836296640 0.000000000000 0.000000000000
0.405977885390 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.386110000000 0.107660000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.111490000000
1.000000000000
Y:def2-QZVP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 1
8 8 7 3 1
12.000000000000 10.800000000000 3.100737219500 0.741554275700 0.341767757750 0.079428797018 0.043308336524 0.021593224872
-0.274458700240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379954687270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
8.033613513800 4.018172347700 1.105210589000 0.832193166920 0.447626766660 0.205233471120 0.055045561759 0.022603027453
0.073041700172 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.416104361920 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.554518973420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.623071960690 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
13.755105347000 3.962990855200 1.342744975500 0.625792481080 0.276323639580 0.117069877540 0.046601501035
0.002383058386 0.000000000000 0.000000000000 0.000000000000
-0.025068021047 0.000000000000 0.000000000000 0.000000000000
0.223489918720 0.000000000000 0.000000000000 0.000000000000
0.552379297710 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.762910000000 0.265150000000 0.092150000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.111490000000
1.000000000000
Y:def2-QZVPP
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 2
8 8 7 3 2
12.000000000000 10.800000000000 3.100737219500 0.741554275700 0.341767757750 0.079428797018 0.043308336524 0.021593224872
-0.274458700240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379954687270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
8.033613513800 4.018172347700 1.105210589000 0.832193166920 0.447626766660 0.205233471120 0.055045561759 0.022603027453
0.073041700172 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.416104361920 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.554518973420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.623071960690 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
13.755105347000 3.962990855200 1.342744975500 0.625792481080 0.276323639580 0.117069877540 0.046601501035
0.002383058386 0.000000000000 0.000000000000 0.000000000000
-0.025068021047 0.000000000000 0.000000000000 0.000000000000
0.223489918720 0.000000000000 0.000000000000 0.000000000000
0.552379297710 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.762910000000 0.265150000000 0.092150000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.302500000000 0.114740000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Y:def2-SVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
5 4 2 1
7 7 5 1
5.132958000000 4.240192000000 1.298280000000 0.829049543470 0.347527589110 0.068418878574 0.027323992904
-1.386484545700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.945958116600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.441826031540 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
2.727920000000 1.979050000000 0.799808868050 0.384093973540 0.161735822640 0.030000000000 0.069700000000
-0.372498849119 0.000000000000 0.000000000000 0.000000000000
0.325720659960 0.000000000000 0.000000000000 0.000000000000
0.500946555025 0.000000000000 0.000000000000 0.000000000000
0.443859294928 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
3.903083306000 1.136323430200 0.456170438770 0.174709507480 0.061978796638
-0.009820979263 0.000000000000
0.191836296641 0.000000000000
0.405977885388 0.000000000000
0.438614855182 0.000000000000
0.000000000000 1.000000000000
0.265150000000
1.000000000000
Y:def2-TZVPD
Weigend and Ahlrichs' Gaussian basis set
4
0 1 2 3
6 4 3 1
7 7 5 1
10.000000000000 8.500000000000 3.365390545400 0.688606793850 0.311915029360 0.070326042567 0.027733859327
-0.174876867960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.341523450840 0.000000000000 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
8.055409361600 4.016345875100 1.023291540400 0.498435616360 0.233076618420 0.080000000000 0.027000000000
0.036410978939 0.000000000000 0.000000000000 0.000000000000
-0.208725725470 0.000000000000 0.000000000000 0.000000000000
0.489569293350 0.000000000000 0.000000000000 0.000000000000
0.606119438330 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
3.903083306000 1.136323430200 0.456170438770 0.174709507480 0.061978796638
-0.009820979262 0.000000000000 0.000000000000
0.191836296640 0.000000000000 0.000000000000
0.405977885390 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.265150000000
1.000000000000
Y:def2-TZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
6 4 3 2 1
7 7 5 2 1
10.000000000000 8.500000000000 3.365390545400 0.688606793850 0.311915029360 0.070326042567 0.027733859327
-0.174876867960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.341523450840 0.000000000000 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
8.055409361600 4.016345875100 1.023291540400 0.498435616360 0.233076618420 0.080000000000 0.027000000000
0.036410978939 0.000000000000 0.000000000000 0.000000000000
-0.208725725470 0.000000000000 0.000000000000 0.000000000000
0.489569293350 0.000000000000 0.000000000000 0.000000000000
0.606119438330 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
3.903083306000 1.136323430200 0.456170438770 0.174709507480 0.061978796638
-0.009820979262 0.000000000000 0.000000000000
0.191836296640 0.000000000000 0.000000000000
0.405977885390 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.386110000000 0.107660000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
0.111490000000
1.000000000000
Y:def2-QZVPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 1
8 8 7 3 1
12.000000000000 10.800000000000 3.100737219500 0.741554275700 0.341767757750 0.079428797018 0.043308336524 0.021593224872
-0.274458700240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379954687270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
8.033613513800 4.018172347700 1.105210589000 0.832193166920 0.447626766660 0.205233471120 0.055045561759 0.022603027453
0.073041700172 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.416104361920 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.554518973420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.623071960690 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
13.755105347000 3.962990855200 1.342744975500 0.625792481080 0.276323639580 0.117069877540 0.046601501035
0.002383058386 0.000000000000 0.000000000000 0.000000000000
-0.025068021047 0.000000000000 0.000000000000 0.000000000000
0.223489918720 0.000000000000 0.000000000000 0.000000000000
0.552379297710 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.762910000000 0.265150000000 0.092150000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.111490000000
1.000000000000
Y:def2-QZVPPD
Weigend and Ahlrichs' Gaussian basis set
5
0 1 2 3 4
7 5 4 3 2
8 8 7 3 2
12.000000000000 10.800000000000 3.100737219500 0.741554275700 0.341767757750 0.079428797018 0.043308336524 0.021593224872
-0.274458700240 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.379954687270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
8.033613513800 4.018172347700 1.105210589000 0.832193166920 0.447626766660 0.205233471120 0.055045561759 0.022603027453
0.073041700172 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.416104361920 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.554518973420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.623071960690 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
13.755105347000 3.962990855200 1.342744975500 0.625792481080 0.276323639580 0.117069877540 0.046601501035
0.002383058386 0.000000000000 0.000000000000 0.000000000000
-0.025068021047 0.000000000000 0.000000000000 0.000000000000
0.223489918720 0.000000000000 0.000000000000 0.000000000000
0.552379297710 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000
0.762910000000 0.265150000000 0.092150000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.302500000000 0.114740000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Y:LANL2DZ
Hay and Wadt's LANL2DZ Gaussian basis set
3
0 1 2
3 3 2
5 6 4
1.751000000000 1.143000000000 0.358100000000 0.105800000000 0.031800000000
-1.161790500000 0.968312300000 0.000000000000
1.295887700000 -1.134636700000 0.000000000000
0.711512500000 -1.191405400000 0.000000000000
0.000000000000 0.928106300000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.884000000000 0.766000000000 0.289000000000 0.289600000000 0.062900000000 0.022300000000
-0.082060100000 0.000000000000 0.000000000000
0.675641300000 0.000000000000 0.000000000000
0.419548200000 0.000000000000 0.000000000000
0.000000000000 -0.150108000000 0.000000000000
0.000000000000 1.068692600000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
1.523000000000 0.563400000000 0.183400000000 0.056900000000
0.107484300000 0.000000000000
0.456395400000 0.000000000000
0.603985500000 0.000000000000
0.000000000000 1.000000000000
Y:aug-cc-pwCVDZ-PP-RI
Hattig's auxiliary basis set
6
0 1 2 3 4 5
10 10 9 9 7 4
10 10 9 9 7 4
7.038180000000 5.235660000000 3.221370000000 1.564560000000 0.713495000000 0.457384000000 0.283841000000 0.119115000000 0.059787000000 0.032032000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.748770000000 3.337410000000 2.318690000000 1.046200000000 0.769594000000 0.398618000000 0.256221000000 0.133831000000 0.061674000000 0.029832000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.904400000000 4.789770000000 1.688560000000 1.148910000000 0.566907000000 0.315134000000 0.137064000000 0.065887000000 0.036397000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.188520000000 3.285960000000 1.668570000000 0.904330000000 0.514806000000 0.262857000000 0.132946000000 0.080910000000 0.049557000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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
3.922280000000 2.288390000000 1.345030000000 0.571674000000 0.223676000000 0.103332000000 0.059208000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.950470000000 1.183520000000 0.373827000000 0.112609000000
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
Y:aug-cc-pwCVTZ-PP-RI
Hattig's auxiliary basis set
7
0 1 2 3 4 5 6
12 12 11 10 9 6 4
12 12 11 10 9 6 4
15.280800000000 4.327420000000 3.108320000000 2.308460000000 1.276620000000 0.702737000000 0.375342000000 0.156046000000 0.093233000000 0.050325000000 0.036895000000 0.028060000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.306920000000 4.761360000000 3.287210000000 2.415380000000 1.112280000000 0.637576000000 0.397638000000 0.208058000000 0.130177000000 0.085042000000 0.047723000000 0.027802000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.091750000000 4.594550000000 2.439980000000 1.444940000000 0.855154000000 0.596735000000 0.300785000000 0.189811000000 0.099773000000 0.049444000000 0.025524000000
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
5.652080000000 3.952960000000 2.382520000000 1.374340000000 0.762393000000 0.457825000000 0.207649000000 0.119955000000 0.058319000000 0.029384000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
5.954660000000 2.399100000000 1.758010000000 0.946551000000 0.493667000000 0.293574000000 0.119634000000 0.062605000000 0.032774000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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1.945250000000 1.242830000000 0.442738000000 0.157824000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
Y:aug-cc-pwCVQZ-PP-RI
Hattig's auxiliary basis set
8
0 1 2 3 4 5 6 7
13 13 12 11 11 8 6 4
13 13 12 11 11 8 6 4
13.469600000000 7.519270000000 4.637030000000 3.023200000000 2.140330000000 1.557890000000 0.737770000000 0.546011000000 0.316583000000 0.136535000000 0.094660000000 0.045119000000 0.035351000000
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3.289710000000 2.324810000000 1.550780000000 0.691660000000 0.306282000000 0.110653000000
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2.474390000000 1.503390000000 0.539667000000 0.177460000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
Y:aug-cc-pwCV5Z-PP-RI
Hattig's auxiliary basis set
9
0 1 2 3 4 5 6 7 8
14 14 13 12 12 9 7 5 4
14 14 13 12 12 9 7 5 4
12.878700000000 9.115470000000 5.936260000000 3.837590000000 2.353590000000 1.420040000000 0.827342000000 0.585869000000 0.306205000000 0.193681000000 0.109087000000 0.071692000000 0.045820000000 0.028835000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
8.409880000000 4.963830000000 2.403510000000 1.650060000000 1.013140000000 0.631221000000 0.305120000000 0.136488000000 0.101971000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.718340000000 2.307650000000 1.500030000000 0.934453000000 0.498714000000 0.213307000000 0.160043000000
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
2.020530000000 1.379510000000 0.751281000000 0.345952000000 0.161962000000
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
2.682410000000 1.681860000000 0.586653000000 0.226820000000
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
Y:def2-SV(P)-RI
Weigend's auxiliary basis set
5
0 1 2 3 4
8 6 6 3 2
8 7 6 5 4
4.638838700000 2.934595750000 1.680336920000 0.862404340000 0.436182750000 0.221374220000 0.113676700000 0.059864470000
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
10.718563240000 3.359808410000 1.516139930000 0.947587450000 0.402238470000 0.218603820000 0.068233290000
-0.220756680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
1.512737470000 0.000000000000 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
3.995126890000 1.967168290000 1.229480180000 0.507341480000 0.228806290000 0.102700300000
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
3.259111100000 1.704369200000 0.830103850000 0.402460530000 0.137122590000
-0.568938220000 0.000000000000 0.000000000000
2.931785300000 0.000000000000 0.000000000000
1.868918860000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
3.179986600000 1.547294900000 0.397338820000 0.174363200000
-0.518000810000 0.000000000000
2.131969000000 0.000000000000
1.140097800000 0.000000000000
0.000000000000 1.000000000000
Y:def2-SVP-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
8 7 6 5 3 1
8 7 6 5 3 1
4.689800000000 2.861960000000 1.655740000000 1.023490000000 0.415895000000 0.223444000000 0.116835000000 0.056746700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.571450000000 3.334060000000 1.610830000000 0.883659000000 0.500104000000 0.142018000000 0.068727100000
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
3.471590000000 1.873860000000 0.794934000000 0.571460000000 0.140425000000 0.107426000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.416420000000 0.802414000000 0.651787000000 0.185991000000 0.084455500000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.492740000000 0.598334000000 0.150005000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.506601000000
1.000000000000
Y:def2-TZVP-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
8 7 6 5 3 2
8 7 6 5 3 2
4.355930000000 2.504930000000 1.445390000000 0.935429000000 0.405199000000 0.212559000000 0.116158000000 0.065351200000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.198080000000 3.096370000000 1.589420000000 0.769577000000 0.298019000000 0.138694000000 0.064808900000
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
3.383240000000 1.798660000000 0.841631000000 0.524037000000 0.157838000000 0.100023000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.430380000000 0.686477000000 0.402557000000 0.185046000000 0.093272700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.093270000000 0.418476000000 0.147134000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.704064000000 0.359427000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Y:def2-TZVPP-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
8 7 6 5 4 3 1
8 7 6 5 4 3 1
5.394480000000 2.730170000000 1.443120000000 0.924889000000 0.384097000000 0.200771000000 0.114554000000 0.069569400000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.183870000000 3.087930000000 1.636330000000 0.758175000000 0.376787000000 0.136222000000 0.088358100000
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
3.363920000000 1.788810000000 0.848269000000 0.525423000000 0.244850000000 0.096827500000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.967290000000 1.081000000000 0.405570000000 0.218001000000 0.113682000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.722700000000 0.818978000000 0.336940000000 0.132735000000
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
1.123070000000 0.582688000000 0.210429000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.232368000000
1.000000000000
Y:def2-QZVPP-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
10 9 8 7 5 5 2
10 9 8 7 5 5 2
3.275220000000 2.696310000000 1.965770000000 0.837969000000 0.368874000000 0.197095000000 0.120788000000 0.055009200000 0.028675800000 0.014878700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.986040000000 3.311600000000 2.092620000000 0.950307000000 0.529667000000 0.281418000000 0.109070000000 0.043487200000 0.020032900000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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
2.864230000000 2.080950000000 1.215380000000 0.592831000000 0.372930000000 0.157471000000 0.093954100000 0.046358200000
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
3.666450000000 1.884100000000 0.968187000000 0.543130000000 0.312647000000 0.149383000000 0.075676700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.433390000000 0.752341000000 0.403050000000 0.196319000000 0.112277000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.648390000000 0.964603000000 0.477605000000 0.229239000000 0.140123000000
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
0.565195000000 0.200585000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Y:def2-SVPD-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
9 8 7 5 3 1
9 8 7 5 3 1
4.689800000000 2.861960000000 1.655740000000 1.023490000000 0.415895000000 0.223444000000 0.116835000000 0.056746700000 0.028476700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.571450000000 3.334060000000 1.610830000000 0.883659000000 0.500104000000 0.142018000000 0.068727100000 0.050885000000
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
3.471590000000 1.873860000000 0.794934000000 0.571460000000 0.140425000000 0.107426000000 0.055905400000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.416420000000 0.802414000000 0.651787000000 0.185991000000 0.084455500000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.492740000000 0.598334000000 0.150005000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.506601000000
1.000000000000
Y:def2-TZVPD-RI
Weigend's auxiliary basis set
6
0 1 2 3 4 5
8 7 6 5 3 2
8 7 6 5 3 2
4.355930000000 2.504930000000 1.445390000000 0.935429000000 0.405199000000 0.212559000000 0.116158000000 0.065351200000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.198080000000 3.096370000000 1.589420000000 0.769577000000 0.298019000000 0.138694000000 0.064808900000
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
3.383240000000 1.798660000000 0.841631000000 0.524037000000 0.157838000000 0.100023000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.430380000000 0.686477000000 0.402557000000 0.185046000000 0.093272700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.093270000000 0.418476000000 0.147134000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.704064000000 0.359427000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Y:def2-TZVPPD-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
8 7 6 5 4 3 1
8 7 6 5 4 3 1
5.394480000000 2.730170000000 1.443120000000 0.924889000000 0.384097000000 0.200771000000 0.114554000000 0.069569400000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
6.183870000000 3.087930000000 1.636330000000 0.758175000000 0.376787000000 0.136222000000 0.088358100000
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
3.363920000000 1.788810000000 0.848269000000 0.525423000000 0.244850000000 0.096827500000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.967290000000 1.081000000000 0.405570000000 0.218001000000 0.113682000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.722700000000 0.818978000000 0.336940000000 0.132735000000
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
1.123070000000 0.582688000000 0.210429000000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.232368000000
1.000000000000
Y:def2-QZVPPD-RI
Weigend's auxiliary basis set
7
0 1 2 3 4 5 6
10 9 8 7 5 5 2
10 9 8 7 5 5 2
3.275220000000 2.696310000000 1.965770000000 0.837969000000 0.368874000000 0.197095000000 0.120788000000 0.055009200000 0.028675800000 0.014878700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
4.986040000000 3.311600000000 2.092620000000 0.950307000000 0.529667000000 0.281418000000 0.109070000000 0.043487200000 0.020032900000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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
2.864230000000 2.080950000000 1.215380000000 0.592831000000 0.372930000000 0.157471000000 0.093954100000 0.046358200000
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
3.666450000000 1.884100000000 0.968187000000 0.543130000000 0.312647000000 0.149383000000 0.075676700000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.433390000000 0.752341000000 0.403050000000 0.196319000000 0.112277000000
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.648390000000 0.964603000000 0.477605000000 0.229239000000 0.140123000000
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
0.565195000000 0.200585000000
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Y:def2-QZVPP-RI-JK
Weigend's Coulomb/exchange fitting basis set
7
0 1 2 3 4 5 6
11 10 9 8 6 3 2
13 12 10 9 6 3 2
29.069272700000 17.937801400000 11.069091500000 6.830645100000 4.215195500000 2.601232800000 1.605260500000 0.990639900000 0.611349400000 0.377281600000 0.232832600000 0.143688800000 0.088675200000
0.006189499300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.050561890100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.278321415000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.958024072100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.046176320100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 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
49.663355000000 27.581345300000 15.318030700000 8.507416000000 4.724967200000 2.624251600000 1.457527700000 0.809528300000 0.449624700000 0.249729900000 0.138705000000 0.077039600000
0.006210252300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-0.031888912400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.117328086900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.433041197000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.655113519600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.607025739300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 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
16.661479800000 9.253317900000 5.139138600000 2.854242800000 1.585251000000 0.880461800000 0.489020600000 0.271610700000 0.150858000000 0.083789600000
0.052904818700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.897810544700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.328878495800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 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
15.688602100000 8.326047200000 4.418784800000 2.344882100000 1.183964800000 0.568793700000 0.301847800000 0.152411100000 0.080882200000
0.003503044600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.141641330400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.317998445500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 -0.859900021700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.372867673200 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
2.509622100000 1.267109400000 0.639779300000 0.323038000000 0.171430600000 0.090986800000
0.116430079700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.489644555100 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.667269076900 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.549039365800 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
1.440434259200 0.423207178600 0.124340500000
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000
0.702516300000 0.206402994300
1.000000000000 0.000000000000
0.000000000000 1.000000000000
Y:def2-QZVPP-RI-J
Weigend's Coulomb fitting basis set
5
0 1 2 3 4
8 5 5 2 3
11 5 5 3 3
18.422811400000 10.836947600000 6.374674900000 3.749808600000 2.227827400000 1.310486700000 0.763242100000 0.448965900000 0.156905000000 0.092297100000 0.053754800000
0.000000000000 0.077274800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.662344700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 2.290710300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 -2.636767500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
-1.263067900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 2.109035400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 1.037819500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.076142100000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.039180300000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.075097400000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.006768100000
1.920300700000 0.799099200000 0.347830900000 0.155701700000 0.070363600000
-0.018998700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.056981900000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 -0.033263100000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.029392400000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.007852400000
5.753474300000 1.579410300000 0.534115700000 0.209818300000 0.087117100000
-0.001970300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.008560000000 0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.005807100000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 -0.010925200000 0.000000000000
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001242200000
1.456204500000 0.429659400000 0.127807600000
-0.021192400000 0.000000000000
0.007212100000 0.000000000000
0.000000000000 0.005735500000
1.294979200000 0.381620100000 0.111757500000
-0.006921700000 0.000000000000 0.000000000000
0.000000000000 -0.003405200000 0.000000000000
0.000000000000 0.000000000000 -0.000123800000
Y:def2-ECP-28
Stuttgart-Koeln ECP
*
NCORE = 28 LMAX =3
f-ul
-19.122198110000 2 6.584212000000
-2.436375430000 2 3.292106000000
s-ul
135.153844120000 2 7.488049400000
15.552441300000 2 3.744024700000
19.122198110000 2 6.584212000000
2.436375430000 2 3.292106000000
p-ul
87.784991670000 2 6.445377200000
11.564065990000 2 3.222688600000
19.122198110000 2 6.584212000000
2.436375430000 2 3.292106000000
d-ul
29.701000720000 2 4.658447200000
5.539968470000 2 2.329223600000
19.122198110000 2 6.584212000000
2.436375430000 2 3.292106000000
*
Y:LANL2DZ-ECP-28
LANL2DZ ECP
*
NCORE = 28 LMAX =3
f-ul
-0.040481700000 0 578.431034900000
-20.619434400000 1 152.779200400000
-116.752227900000 2 44.930152400000
-43.797580600000 2 11.458791800000
-5.424760900000 2 3.752326700000
s-ul
2.980133900000 0 59.471511400000
34.783467600000 1 17.217355300000
28.845324600000 2 18.479709300000
64.764208800000 2 4.327619200000
p-ul
4.988578300000 0 45.727100500000
19.650656400000 1 49.459588600000
194.094318100000 2 18.995237300000
43.134976900000 2 3.660319300000
d-ul
3.006664700000 0 62.826843500000
25.987925000000 1 31.889790400000
85.717289700000 2 18.364657200000
48.779256800000 2 7.306240000000
11.453510400000 2 2.405163500000
*
Y:MCDHF-ECP-28
Stuttgart-Koeln MCDFH ECP
*
NCORE = 28 LMAX =4
g-ul
0.000000000000 2 1.000000000000
s-ul
135.134974000000 2 7.858275000000
15.411632000000 2 3.382128000000
p-ul
29.251437000000 2 6.849791000000
58.508363000000 2 6.710092000000
3.780243000000 2 3.042159000000
7.676547000000 2 2.937330000000
d-ul
11.849911000000 2 5.416315000000
17.778103000000 2 5.333416000000
2.062383000000 2 1.976212000000
3.075650000000 2 1.961111000000
f-ul
-6.928078000000 2 5.028590000000
-9.155099000000 2 5.005582000000
*
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