mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
5552 lines
697 KiB
Plaintext
Executable File
5552 lines
697 KiB
Plaintext
Executable File
S:cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
12 8 1
|
|
|
|
110800.000000000000 16610.000000000000 3781.000000000000 1071.000000000000 349.800000000000 126.300000000000 49.260000000000 20.160000000000 5.720000000000 2.182000000000 0.432700000000 0.157000000000
|
|
|
|
0.000247640000 -0.000068700000 0.000019910000 0.000000000000
|
|
0.001920260000 -0.000527680000 0.000153480000 0.000000000000
|
|
0.009961920000 -0.002796710000 0.000809500000 0.000000000000
|
|
0.040297500000 -0.011265100000 0.003289740000 0.000000000000
|
|
0.128604000000 -0.038883400000 0.011296700000 0.000000000000
|
|
0.303480000000 -0.099502500000 0.029638500000 0.000000000000
|
|
0.421432000000 -0.199740000000 0.059985100000 0.000000000000
|
|
0.230781000000 -0.123360000000 0.041324800000 0.000000000000
|
|
0.017897100000 0.513194000000 -0.207474000000 0.000000000000
|
|
-0.002975160000 0.607120000000 -0.392889000000 0.000000000000
|
|
0.000849520000 0.039675300000 0.632840000000 0.000000000000
|
|
-0.000367940000 -0.009468640000 0.556924000000 1.000000000000
|
|
|
|
399.700000000000 94.190000000000 29.750000000000 10.770000000000 4.119000000000 1.625000000000 0.472600000000 0.140700000000
|
|
|
|
0.004475410000 -0.001162510000 0.000000000000
|
|
0.034170800000 -0.008656640000 0.000000000000
|
|
0.144250000000 -0.039088600000 0.000000000000
|
|
0.353928000000 -0.093462500000 0.000000000000
|
|
0.459085000000 -0.147994000000 0.000000000000
|
|
0.206383000000 0.030190400000 0.000000000000
|
|
0.010214100000 0.561573000000 0.000000000000
|
|
-0.000060310000 0.534776000000 1.000000000000
|
|
|
|
0.479000000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 2 1
|
|
15 9 2 1
|
|
|
|
374100.000000000000 56050.000000000000 12760.000000000000 3615.000000000000 1183.000000000000 428.800000000000 167.800000000000 69.470000000000 29.840000000000 12.720000000000 5.244000000000 2.219000000000 0.776700000000 0.349000000000 0.132200000000
|
|
|
|
0.000054210000 -0.000014980000 0.000004350000 0.000000000000 0.000000000000
|
|
0.000420850000 -0.000116200000 0.000033710000 0.000000000000 0.000000000000
|
|
0.002206980000 -0.000611580000 0.000177670000 0.000000000000 0.000000000000
|
|
0.009192580000 -0.002553700000 0.000741120000 0.000000000000 0.000000000000
|
|
0.032112300000 -0.009087080000 0.002645910000 0.000000000000 0.000000000000
|
|
0.094668300000 -0.027704500000 0.008074870000 0.000000000000 0.000000000000
|
|
0.223630000000 -0.072002000000 0.021227600000 0.000000000000 0.000000000000
|
|
0.374393000000 -0.146439000000 0.043832300000 0.000000000000 0.000000000000
|
|
0.329108000000 -0.195150000000 0.061271600000 0.000000000000 0.000000000000
|
|
0.084703800000 0.008191930000 -0.003615100000 0.000000000000 0.000000000000
|
|
0.000440850000 0.516601000000 -0.204510000000 0.000000000000 0.000000000000
|
|
0.001648270000 0.542178000000 -0.381871000000 0.000000000000 0.000000000000
|
|
-0.000622330000 0.068843000000 0.082684400000 1.000000000000 0.000000000000
|
|
0.000301310000 -0.009180720000 0.714147000000 0.000000000000 0.000000000000
|
|
-0.000084130000 0.002268320000 0.393791000000 0.000000000000 1.000000000000
|
|
|
|
574.400000000000 135.800000000000 43.190000000000 15.870000000000 6.208000000000 2.483000000000 0.868800000000 0.322900000000 0.109800000000
|
|
|
|
0.002422640000 -0.000620100000 0.000000000000 0.000000000000
|
|
0.019279600000 -0.004938820000 0.000000000000 0.000000000000
|
|
0.088540100000 -0.023264700000 0.000000000000 0.000000000000
|
|
0.254654000000 -0.068519500000 0.000000000000 0.000000000000
|
|
0.433984000000 -0.123896000000 0.000000000000 0.000000000000
|
|
0.354953000000 -0.096949900000 0.000000000000 0.000000000000
|
|
0.061894100000 0.228215000000 1.000000000000 0.000000000000
|
|
-0.005029770000 0.569394000000 0.000000000000 0.000000000000
|
|
0.002098130000 0.366302000000 0.000000000000 1.000000000000
|
|
|
|
0.269000000000 0.819000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.557000000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 3 2 1
|
|
16 11 3 2 1
|
|
|
|
727800.000000000000 109000.000000000000 24800.000000000000 7014.000000000000 2278.000000000000 814.700000000000 313.400000000000 127.700000000000 54.480000000000 23.850000000000 9.428000000000 4.290000000000 1.909000000000 0.627000000000 0.287300000000 0.117200000000
|
|
|
|
0.000023600000 -0.000006520000 0.000001890000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000183480000 -0.000050660000 0.000014690000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000964280000 -0.000266830000 0.000077550000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004065370000 -0.001126010000 0.000326510000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014697300000 -0.004111860000 0.001196860000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046508100000 -0.013245400000 0.003847990000 0.000000000000 0.000000000000 0.000000000000
|
|
0.125508000000 -0.037700400000 0.011053900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268433000000 -0.089855400000 0.026464500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384809000000 -0.167098000000 0.050877100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265372000000 -0.169354000000 0.053003000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043732600000 0.127824000000 -0.042551800000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003788070000 0.564862000000 -0.250853000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002180830000 0.431767000000 -0.333152000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000836940000 0.038939800000 0.263796000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000448090000 -0.007302600000 0.666849000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000125290000 0.001923270000 0.288451000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1546.000000000000 366.400000000000 118.400000000000 44.530000000000 18.380000000000 7.965000000000 3.541000000000 1.591000000000 0.620500000000 0.242000000000 0.090140000000
|
|
|
|
0.000441180000 -0.000113110000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003775710000 -0.000958580000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019836000000 -0.005134710000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074206300000 -0.019264100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.197327000000 -0.053598000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.351851000000 -0.096033300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378687000000 -0.118183000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170931000000 0.009231940000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015158700000 0.358841000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000067200000 0.525818000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000405490000 0.248872000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.203000000000 0.504000000000 1.250000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.335000000000 0.869000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.683000000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 4 3 2 1
|
|
20 12 4 3 2 1
|
|
|
|
5481000.000000000000 820600.000000000000 186700.000000000000 52880.000000000000 17250.000000000000 6226.000000000000 2429.000000000000 1007.000000000000 439.500000000000 199.800000000000 93.920000000000 45.340000000000 22.150000000000 10.340000000000 5.119000000000 2.553000000000 1.282000000000 0.545000000000 0.241100000000 0.103500000000
|
|
|
|
0.000001890000 -0.000000520000 0.000000150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014720000 -0.000004070000 0.000001180000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000077510000 -0.000021410000 0.000006220000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000327220000 -0.000090450000 0.000026240000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001193650000 -0.000330080000 0.000095900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003883930000 -0.001077820000 0.000312680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011533600000 -0.003218740000 0.000936320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031274800000 -0.008872170000 0.002577900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076438700000 -0.022377100000 0.006541210000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162700000000 -0.051057700000 0.014963000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279328000000 -0.100225000000 0.029894000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.333145000000 -0.156795000000 0.047694600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209836000000 -0.139748000000 0.044955600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041597400000 0.081005900000 -0.029300900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000450550000 0.430883000000 -0.168916000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001688550000 0.481688000000 -0.311014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000517240000 0.156862000000 -0.136491000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188770000 0.007888140000 0.423195000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000099770000 0.000393530000 0.613888000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000020900000 0.000223760000 0.200473000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2200.000000000000 521.400000000000 169.000000000000 64.050000000000 26.720000000000 11.830000000000 5.378000000000 2.482000000000 1.116000000000 0.484800000000 0.200600000000 0.079510000000
|
|
|
|
0.000239050000 -0.000060860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002076860000 -0.000530420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011236300000 -0.002879150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069000000 -0.011439700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129168000000 -0.034276400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269083000000 -0.073581100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378611000000 -0.107782000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296779000000 -0.087976900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077967600000 0.108261000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051930000 0.407082000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001436020000 0.468994000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000059600000 0.184877000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.205000000000 0.512000000000 1.281000000000 3.203000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.255000000000 0.529000000000 1.096000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.463000000000 1.071000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.872000000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 5 4 3 2 1
|
|
21 14 5 4 3 2 1
|
|
|
|
6297000.000000000000 943100.000000000000 214900.000000000000 61250.000000000000 20450.000000000000 7719.000000000000 3198.000000000000 1402.000000000000 637.200000000000 298.900000000000 144.300000000000 71.210000000000 35.730000000000 17.970000000000 8.341000000000 4.112000000000 2.045000000000 0.977000000000 0.476600000000 0.218500000000 0.097590000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012400000 -0.000003400000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000064900000 -0.000017900000 0.000005200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000269300000 -0.000074400000 0.000021600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000934700000 -0.000258700000 0.000075100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002808300000 -0.000777700000 0.000225800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007674000000 -0.002139600000 0.000621700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019889800000 -0.005590600000 0.001625100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048258900000 -0.013907600000 0.004053500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105757000000 -0.031768900000 0.009290200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.200223000000 -0.065930200000 0.019456100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300728000000 -0.116832000000 0.035004000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298688000000 -0.159787000000 0.049489700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146347000000 -0.094532200000 0.030344300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020115900000 0.187828000000 -0.066366100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000248800000 0.504683000000 -0.223154000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000900900000 0.399545000000 -0.309609000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000317800000 0.073411700000 -0.011219200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000130900000 -0.000106200000 0.481033000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000066700000 0.001406800000 0.555478000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000012500000 -0.000028800000 0.163542000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5266.000000000000 1247.000000000000 405.000000000000 154.800000000000 65.380000000000 29.590000000000 14.040000000000 6.824000000000 3.369000000000 1.666000000000 0.768100000000 0.350400000000 0.155600000000 0.066810000000
|
|
|
|
0.000052300000 -0.000013300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000463500000 -0.000117900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002641000000 -0.000675900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011316900000 -0.002897300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038470400000 -0.009998000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104339000000 -0.027541600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.215684000000 -0.058794300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325260000000 -0.090376100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326178000000 -0.099989100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163146000000 -0.010979800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023898200000 0.232732000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473800000 0.431249000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000735200000 0.375186000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000022400000 0.113729000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.075500000000 2.183300000000 0.939200000000 0.404000000000 0.173800000000
|
|
|
|
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
|
|
|
|
1.322200000000 0.731900000000 0.405100000000 0.224300000000
|
|
|
|
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
|
|
|
|
1.347300000000 0.700900000000 0.364700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.286100000000 0.611500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.040900000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
110800.000000000000 16610.000000000000 3781.000000000000 1071.000000000000 349.800000000000 126.300000000000 49.260000000000 20.160000000000 5.720000000000 2.182000000000 0.432700000000 0.157000000000 7.083000000000
|
|
|
|
0.000247640000 -0.000068700000 0.000019910000 0.000000000000 0.000000000000
|
|
0.001920260000 -0.000527680000 0.000153480000 0.000000000000 0.000000000000
|
|
0.009961920000 -0.002796710000 0.000809500000 0.000000000000 0.000000000000
|
|
0.040297500000 -0.011265100000 0.003289740000 0.000000000000 0.000000000000
|
|
0.128604000000 -0.038883400000 0.011296700000 0.000000000000 0.000000000000
|
|
0.303480000000 -0.099502500000 0.029638500000 0.000000000000 0.000000000000
|
|
0.421432000000 -0.199740000000 0.059985100000 0.000000000000 0.000000000000
|
|
0.230781000000 -0.123360000000 0.041324800000 0.000000000000 0.000000000000
|
|
0.017897100000 0.513194000000 -0.207474000000 0.000000000000 0.000000000000
|
|
-0.002975160000 0.607120000000 -0.392889000000 0.000000000000 0.000000000000
|
|
0.000849520000 0.039675300000 0.632840000000 0.000000000000 0.000000000000
|
|
-0.000367940000 -0.009468640000 0.556924000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
399.700000000000 94.190000000000 29.750000000000 10.770000000000 4.119000000000 1.625000000000 0.472600000000 0.140700000000 3.089000000000
|
|
|
|
0.004475410000 -0.001162510000 0.000000000000 0.000000000000
|
|
0.034170800000 -0.008656640000 0.000000000000 0.000000000000
|
|
0.144250000000 -0.039088600000 0.000000000000 0.000000000000
|
|
0.353928000000 -0.093462500000 0.000000000000 0.000000000000
|
|
0.459085000000 -0.147994000000 0.000000000000 0.000000000000
|
|
0.206383000000 0.030190400000 0.000000000000 0.000000000000
|
|
0.010214100000 0.561573000000 0.000000000000 0.000000000000
|
|
-0.000060310000 0.534776000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.479000000000 8.363000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
17 11 4 2
|
|
|
|
374100.000000000000 56050.000000000000 12760.000000000000 3615.000000000000 1183.000000000000 428.800000000000 167.800000000000 69.470000000000 29.840000000000 12.720000000000 5.244000000000 2.219000000000 0.776700000000 0.349000000000 0.132200000000 2.413000000000 12.928000000000
|
|
|
|
0.000054210000 -0.000014980000 0.000004350000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000420850000 -0.000116200000 0.000033710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002206980000 -0.000611580000 0.000177670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009192580000 -0.002553700000 0.000741120000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032112300000 -0.009087080000 0.002645910000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.094668300000 -0.027704500000 0.008074870000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223630000000 -0.072002000000 0.021227600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374393000000 -0.146439000000 0.043832300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329108000000 -0.195150000000 0.061271600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084703800000 0.008191930000 -0.003615100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000440850000 0.516601000000 -0.204510000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001648270000 0.542178000000 -0.381871000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000622330000 0.068843000000 0.082684400000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000301310000 -0.009180720000 0.714147000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000084130000 0.002268320000 0.393791000000 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
|
|
|
|
574.400000000000 135.800000000000 43.190000000000 15.870000000000 6.208000000000 2.483000000000 0.868800000000 0.322900000000 0.109800000000 3.106000000000 8.114000000000
|
|
|
|
0.002422640000 -0.000620100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019279600000 -0.004938820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088540100000 -0.023264700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.254654000000 -0.068519500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433984000000 -0.123896000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.354953000000 -0.096949900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061894100000 0.228215000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.005029770000 0.569394000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002098130000 0.366302000000 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
|
|
|
|
0.269000000000 0.819000000000 4.845000000000 15.254000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.557000000000 10.052000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
19 14 6 4 2
|
|
|
|
727800.000000000000 109000.000000000000 24800.000000000000 7014.000000000000 2278.000000000000 814.700000000000 313.400000000000 127.700000000000 54.480000000000 23.850000000000 9.428000000000 4.290000000000 1.909000000000 0.627000000000 0.287300000000 0.117200000000 4.795000000000 9.186000000000 17.599000000000
|
|
|
|
0.000023600000 -0.000006520000 0.000001890000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000183480000 -0.000050660000 0.000014690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000964280000 -0.000266830000 0.000077550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004065370000 -0.001126010000 0.000326510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014697300000 -0.004111860000 0.001196860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046508100000 -0.013245400000 0.003847990000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.125508000000 -0.037700400000 0.011053900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268433000000 -0.089855400000 0.026464500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384809000000 -0.167098000000 0.050877100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265372000000 -0.169354000000 0.053003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043732600000 0.127824000000 -0.042551800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003788070000 0.564862000000 -0.250853000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002180830000 0.431767000000 -0.333152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000836940000 0.038939800000 0.263796000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448090000 -0.007302600000 0.666849000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000125290000 0.001923270000 0.288451000000 0.000000000000 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
|
|
|
|
1546.000000000000 366.400000000000 118.400000000000 44.530000000000 18.380000000000 7.965000000000 3.541000000000 1.591000000000 0.620500000000 0.242000000000 0.090140000000 3.726000000000 8.219000000000 18.127000000000
|
|
|
|
0.000441180000 -0.000113110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003775710000 -0.000958580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019836000000 -0.005134710000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074206300000 -0.019264100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.197327000000 -0.053598000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.351851000000 -0.096033300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378687000000 -0.118183000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170931000000 0.009231940000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015158700000 0.358841000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067200000 0.525818000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000405490000 0.248872000000 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
|
|
|
|
0.203000000000 0.504000000000 1.250000000000 4.319000000000 10.893000000000 27.417000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.335000000000 0.869000000000 6.008000000000 16.535000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.683000000000 12.518000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
20 12 8 6 4 2
|
|
|
|
5481000.000000000000 820600.000000000000 186700.000000000000 52880.000000000000 17250.000000000000 6226.000000000000 2429.000000000000 1007.000000000000 439.500000000000 199.800000000000 93.920000000000 45.340000000000 22.150000000000 10.340000000000 5.119000000000 2.553000000000 1.282000000000 0.545000000000 0.241100000000 0.103500000000
|
|
|
|
0.000001890000 -0.000000520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014720000 -0.000004070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000077510000 -0.000021410000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000327220000 -0.000090450000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001193650000 -0.000330080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003883930000 -0.001077820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011533600000 -0.003218740000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031274800000 -0.008872170000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076438700000 -0.022377100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162700000000 -0.051057700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279328000000 -0.100225000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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
|
|
|
|
2200.000000000000 521.400000000000 169.000000000000 64.050000000000 26.720000000000 11.830000000000 5.378000000000 2.482000000000 1.116000000000 0.484800000000 0.200600000000 0.079510000000
|
|
|
|
0.000239050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002076860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011236300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
0.205000000000 0.512000000000 1.281000000000 3.203000000000 6.881000000000 13.898000000000 28.070000000000 56.694000000000
|
|
|
|
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
|
|
|
|
0.255000000000 0.529000000000 1.096000000000 4.647000000000 11.072000000000 26.382000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.463000000000 1.071000000000 7.908000000000 20.346000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.872000000000 15.306000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
26 19 10 8 6 4 2
|
|
|
|
6297000.000000000000 943100.000000000000 214900.000000000000 61250.000000000000 20450.000000000000 7719.000000000000 3198.000000000000 1402.000000000000 637.200000000000 298.900000000000 144.300000000000 71.210000000000 35.730000000000 17.970000000000 8.341000000000 4.112000000000 2.045000000000 0.977000000000 0.476600000000 0.218500000000 0.097590000000 71.210000000000 35.730000000000 17.970000000000 8.341000000000 4.112000000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012400000 -0.000003400000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000064900000 -0.000017900000 0.000005200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000269300000 -0.000074400000 0.000021600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000934700000 -0.000258700000 0.000075100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002808300000 -0.000777700000 0.000225800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007674000000 -0.002139600000 0.000621700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019889800000 -0.005590600000 0.001625100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048258900000 -0.013907600000 0.004053500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105757000000 -0.031768900000 0.009290200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.200223000000 -0.065930200000 0.019456100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300728000000 -0.116832000000 0.035004000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298688000000 -0.159787000000 0.049489700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146347000000 -0.094532200000 0.030344300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020115900000 0.187828000000 -0.066366100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000248800000 0.504683000000 -0.223154000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000900900000 0.399545000000 -0.309609000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000317800000 0.073411700000 -0.011219200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000130900000 -0.000106200000 0.481033000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000066700000 0.001406800000 0.555478000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012500000 -0.000028800000 0.163542000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5266.000000000000 1247.000000000000 405.000000000000 154.800000000000 65.380000000000 29.590000000000 14.040000000000 6.824000000000 3.369000000000 1.666000000000 0.768100000000 0.350400000000 0.155600000000 0.066810000000 65.380000000000 29.590000000000 14.040000000000 6.824000000000 3.369000000000
|
|
|
|
0.000052300000 -0.000013300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000463500000 -0.000117900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002641000000 -0.000675900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011316900000 -0.002897300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038470400000 -0.009998000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104339000000 -0.027541600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.215684000000 -0.058794300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325260000000 -0.090376100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326178000000 -0.099989100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163146000000 -0.010979800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023898200000 0.232732000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473800000 0.431249000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000735200000 0.375186000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000022400000 0.113729000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.075500000000 2.183300000000 0.939200000000 0.404000000000 0.173800000000 85.042000000000 49.738400000000 29.090500000000 17.014100000000 9.951000000000
|
|
|
|
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
|
|
|
|
2.212000000000 1.063000000000 0.510000000000 0.245000000000 45.865900000000 23.257800000000 11.793600000000 5.980300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.347300000000 0.700900000000 0.364700000000 29.024500000000 13.116900000000 5.927900000000
|
|
|
|
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
|
|
|
|
1.286100000000 0.611500000000 24.741300000000 10.479300000000
|
|
|
|
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
|
|
|
|
1.040900000000 17.949900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
110800.000000000000 16610.000000000000 3781.000000000000 1071.000000000000 349.800000000000 126.300000000000 49.260000000000 20.160000000000 5.720000000000 2.182000000000 0.432700000000 0.157000000000 0.050700000000
|
|
|
|
0.000247640000 -0.000068700000 0.000019910000 0.000000000000 0.000000000000
|
|
0.001920260000 -0.000527680000 0.000153480000 0.000000000000 0.000000000000
|
|
0.009961920000 -0.002796710000 0.000809500000 0.000000000000 0.000000000000
|
|
0.040297500000 -0.011265100000 0.003289740000 0.000000000000 0.000000000000
|
|
0.128604000000 -0.038883400000 0.011296700000 0.000000000000 0.000000000000
|
|
0.303480000000 -0.099502500000 0.029638500000 0.000000000000 0.000000000000
|
|
0.421432000000 -0.199740000000 0.059985100000 0.000000000000 0.000000000000
|
|
0.230781000000 -0.123360000000 0.041324800000 0.000000000000 0.000000000000
|
|
0.017897100000 0.513194000000 -0.207474000000 0.000000000000 0.000000000000
|
|
-0.002975160000 0.607120000000 -0.392889000000 0.000000000000 0.000000000000
|
|
0.000849520000 0.039675300000 0.632840000000 0.000000000000 0.000000000000
|
|
-0.000367940000 -0.009468640000 0.556924000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
399.700000000000 94.190000000000 29.750000000000 10.770000000000 4.119000000000 1.625000000000 0.472600000000 0.140700000000 0.039900000000
|
|
|
|
0.004475410000 -0.001162510000 0.000000000000 0.000000000000
|
|
0.034170800000 -0.008656640000 0.000000000000 0.000000000000
|
|
0.144250000000 -0.039088600000 0.000000000000 0.000000000000
|
|
0.353928000000 -0.093462500000 0.000000000000 0.000000000000
|
|
0.459085000000 -0.147994000000 0.000000000000 0.000000000000
|
|
0.206383000000 0.030190400000 0.000000000000 0.000000000000
|
|
0.010214100000 0.561573000000 0.000000000000 0.000000000000
|
|
-0.000060310000 0.534776000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.479000000000 0.152000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 2
|
|
16 10 3 2
|
|
|
|
374100.000000000000 56050.000000000000 12760.000000000000 3615.000000000000 1183.000000000000 428.800000000000 167.800000000000 69.470000000000 29.840000000000 12.720000000000 5.244000000000 2.219000000000 0.776700000000 0.349000000000 0.132200000000 0.049700000000
|
|
|
|
0.000054200000 -0.000015000000 0.000004400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000420900000 -0.000116200000 0.000033700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002207000000 -0.000611600000 0.000177700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009192600000 -0.002553700000 0.000741100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032112300000 -0.009087100000 0.002645900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.094668300000 -0.027704500000 0.008074900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223630000000 -0.072002000000 0.021227600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374393000000 -0.146439000000 0.043832300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329108000000 -0.195150000000 0.061271600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084703800000 0.008191900000 -0.003615100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000440900000 0.516601000000 -0.204510000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001648300000 0.542178000000 -0.381871000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000622300000 0.068843000000 0.082684400000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000301300000 -0.009180700000 0.714147000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000084100000 0.002268300000 0.393791000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
574.400000000000 135.800000000000 43.190000000000 15.870000000000 6.208000000000 2.483000000000 0.868800000000 0.322900000000 0.109800000000 0.035100000000
|
|
|
|
0.002422600000 -0.000620100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019279600000 -0.004938800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088540100000 -0.023264700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.254654000000 -0.068519500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433984000000 -0.123896000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.354953000000 -0.096949900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061894100000 0.228215000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.005029800000 0.569394000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002098100000 0.366302000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.269000000000 0.819000000000 0.101000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.557000000000 0.218000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 3 2
|
|
17 12 4 3 2
|
|
|
|
727800.000000000000 109000.000000000000 24800.000000000000 7014.000000000000 2278.000000000000 814.700000000000 313.400000000000 127.700000000000 54.480000000000 23.850000000000 9.428000000000 4.290000000000 1.909000000000 0.627000000000 0.287300000000 0.117200000000 0.042800000000
|
|
|
|
0.000023600000 -0.000006500000 0.000001900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000183500000 -0.000050700000 0.000014700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000964300000 -0.000266800000 0.000077500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004065400000 -0.001126000000 0.000326500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014697300000 -0.004111900000 0.001196900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046508100000 -0.013245400000 0.003848000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.125508000000 -0.037700400000 0.011053900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268433000000 -0.089855400000 0.026464500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384809000000 -0.167098000000 0.050877100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265372000000 -0.169354000000 0.053003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043732600000 0.127824000000 -0.042551800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003788100000 0.564862000000 -0.250853000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002180800000 0.431767000000 -0.333152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000836900000 0.038939800000 0.263796000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448100000 -0.007302600000 0.666849000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000125300000 0.001923300000 0.288451000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1546.000000000000 366.400000000000 118.400000000000 44.530000000000 18.380000000000 7.965000000000 3.541000000000 1.591000000000 0.620500000000 0.242000000000 0.090140000000 0.031700000000
|
|
|
|
0.000441200000 -0.000113100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003775700000 -0.000958600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019836000000 -0.005134700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074206300000 -0.019264100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.197327000000 -0.053598000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.351851000000 -0.096033300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378687000000 -0.118183000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170931000000 0.009231900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015158700000 0.358841000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067200000 0.525818000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000405500000 0.248872000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.203000000000 0.504000000000 1.250000000000 0.074800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.335000000000 0.869000000000 0.140000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.683000000000 0.297000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 5 4 3 2
|
|
21 13 5 4 3 2
|
|
|
|
5481000.000000000000 820600.000000000000 186700.000000000000 52880.000000000000 17250.000000000000 6226.000000000000 2429.000000000000 1007.000000000000 439.500000000000 199.800000000000 93.920000000000 45.340000000000 22.150000000000 10.340000000000 5.119000000000 2.553000000000 1.282000000000 0.545000000000 0.241100000000 0.103500000000 0.042000000000
|
|
|
|
0.000001900000 -0.000000500000 0.000000200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014700000 -0.000004100000 0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000077500000 -0.000021400000 0.000006200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000327200000 -0.000090500000 0.000026200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001193700000 -0.000330100000 0.000095900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003883900000 -0.001077800000 0.000312700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011533600000 -0.003218700000 0.000936300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031274800000 -0.008872200000 0.002577900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076438700000 -0.022377100000 0.006541200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162700000000 -0.051057700000 0.014963000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279328000000 -0.100225000000 0.029894000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.333145000000 -0.156795000000 0.047694600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209836000000 -0.139748000000 0.044955600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041597400000 0.081005900000 -0.029300900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000450600000 0.430883000000 -0.168916000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001688600000 0.481688000000 -0.311014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000517200000 0.156862000000 -0.136491000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188800000 0.007888100000 0.423195000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000099800000 0.000393500000 0.613888000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000020900000 0.000223800000 0.200473000000 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
|
|
|
|
2200.000000000000 521.400000000000 169.000000000000 64.050000000000 26.720000000000 11.830000000000 5.378000000000 2.482000000000 1.116000000000 0.484800000000 0.200600000000 0.079510000000 0.029400000000
|
|
|
|
0.000239000000 -0.000060900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002076900000 -0.000530400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011236300000 -0.002879200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069000000 -0.011439700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129168000000 -0.034276400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269083000000 -0.073581100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378611000000 -0.107782000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296779000000 -0.087976900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077967600000 0.108261000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051900000 0.407082000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001436000000 0.468994000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000059600000 0.184877000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.205000000000 0.512000000000 1.281000000000 3.203000000000 0.079400000000
|
|
|
|
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
|
|
|
|
0.255000000000 0.529000000000 1.096000000000 0.118800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.463000000000 1.071000000000 0.220000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.872000000000 0.472000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 6 5 4 3 2
|
|
22 15 6 5 4 3 2
|
|
|
|
6297000.000000000000 943100.000000000000 214900.000000000000 61250.000000000000 20450.000000000000 7719.000000000000 3198.000000000000 1402.000000000000 637.200000000000 298.900000000000 144.300000000000 71.210000000000 35.730000000000 17.970000000000 8.341000000000 4.112000000000 2.045000000000 0.977000000000 0.476600000000 0.218500000000 0.097590000000 0.038930000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012400000 -0.000003400000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000064900000 -0.000017900000 0.000005200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000269300000 -0.000074400000 0.000021600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000934700000 -0.000258700000 0.000075100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002808300000 -0.000777700000 0.000225800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007674000000 -0.002139600000 0.000621700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019889800000 -0.005590600000 0.001625100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048258900000 -0.013907600000 0.004053500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105757000000 -0.031768900000 0.009290200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.200223000000 -0.065930200000 0.019456100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300728000000 -0.116832000000 0.035004000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298688000000 -0.159787000000 0.049489700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146347000000 -0.094532200000 0.030344300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020115900000 0.187828000000 -0.066366100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000248800000 0.504683000000 -0.223154000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000900900000 0.399545000000 -0.309609000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000317800000 0.073411700000 -0.011219200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000130900000 -0.000106200000 0.481033000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000066700000 0.001406800000 0.555478000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000012500000 -0.000028800000 0.163542000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5266.000000000000 1247.000000000000 405.000000000000 154.800000000000 65.380000000000 29.590000000000 14.040000000000 6.824000000000 3.369000000000 1.666000000000 0.768100000000 0.350400000000 0.155600000000 0.066810000000 0.026480000000
|
|
|
|
0.000052300000 -0.000013300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000463500000 -0.000117900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002641000000 -0.000675900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011316900000 -0.002897300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038470400000 -0.009998000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104339000000 -0.027541600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.215684000000 -0.058794300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325260000000 -0.090376100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326178000000 -0.099989100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163146000000 -0.010979800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023898200000 0.232732000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473800000 0.431249000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000735200000 0.375186000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000022400000 0.113729000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.075500000000 2.183300000000 0.939200000000 0.404000000000 0.173800000000 0.069860000000
|
|
|
|
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
|
|
|
|
1.322200000000 0.731900000000 0.405100000000 0.224300000000 0.110000000000
|
|
|
|
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
|
|
|
|
1.347300000000 0.700900000000 0.364700000000 0.179900000000
|
|
|
|
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
|
|
|
|
1.286100000000 0.611500000000 0.346500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.040900000000 0.622200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
110800.000000000000 16610.000000000000 3781.000000000000 1071.000000000000 349.800000000000 126.300000000000 49.260000000000 20.160000000000 5.720000000000 2.182000000000 0.432700000000 0.157000000000 7.083000000000 0.050700000000
|
|
|
|
0.000247600000 -0.000068700000 0.000019900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001920300000 -0.000527700000 0.000153500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009961900000 -0.002796700000 0.000809500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.040297500000 -0.011265100000 0.003289700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.128604000000 -0.038883400000 0.011296700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.303480000000 -0.099502500000 0.029638500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.421432000000 -0.199740000000 0.059985100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.230781000000 -0.123360000000 0.041324800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017897100000 0.513194000000 -0.207474000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002975200000 0.607120000000 -0.392889000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000849500000 0.039675300000 0.632840000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000367900000 -0.009468600000 0.556924000000 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
|
|
|
|
399.700000000000 94.190000000000 29.750000000000 10.770000000000 4.119000000000 1.625000000000 0.472600000000 0.140700000000 3.089000000000 0.039900000000
|
|
|
|
0.004475400000 -0.001162500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034170800000 -0.008656600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.144250000000 -0.039088600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.353928000000 -0.093462500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.459085000000 -0.147994000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.206383000000 0.030190400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010214100000 0.561573000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000060300000 0.534776000000 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
|
|
|
|
0.479000000000 8.363000000000 0.152000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
374100.000000000000 56050.000000000000 12760.000000000000 3615.000000000000 1183.000000000000 428.800000000000 167.800000000000 69.470000000000 29.840000000000 12.720000000000 5.244000000000 2.219000000000 0.776700000000 0.349000000000 0.132200000000 12.928000000000 2.413000000000 0.049700000000
|
|
|
|
0.000054200000 -0.000015000000 0.000004400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000420900000 -0.000116200000 0.000033700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002207000000 -0.000611600000 0.000177700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009192600000 -0.002553700000 0.000741100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032112300000 -0.009087100000 0.002645900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.094668300000 -0.027704500000 0.008074900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223630000000 -0.072002000000 0.021227600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374393000000 -0.146439000000 0.043832300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329108000000 -0.195150000000 0.061271600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084703800000 0.008191900000 -0.003615100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000440900000 0.516601000000 -0.204510000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001648300000 0.542178000000 -0.381871000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000622300000 0.068843000000 0.082684400000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000301300000 -0.009180700000 0.714147000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000084100000 0.002268300000 0.393791000000 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
|
|
|
|
574.400000000000 135.800000000000 43.190000000000 15.870000000000 6.208000000000 2.483000000000 0.868800000000 0.322900000000 0.109800000000 8.114000000000 3.106000000000 0.035100000000
|
|
|
|
0.002422600000 -0.000620100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019279600000 -0.004938800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088540100000 -0.023264700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.254654000000 -0.068519500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433984000000 -0.123896000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.354953000000 -0.096949900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061894100000 0.228215000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.005029800000 0.569394000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002098100000 0.366302000000 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
|
|
|
|
0.269000000000 0.819000000000 15.254000000000 4.845000000000 0.101000000000
|
|
|
|
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
|
|
|
|
0.557000000000 10.052000000000 0.218000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
727800.000000000000 109000.000000000000 24800.000000000000 7014.000000000000 2278.000000000000 814.700000000000 313.400000000000 127.700000000000 54.480000000000 23.850000000000 9.428000000000 4.290000000000 1.909000000000 0.627000000000 0.287300000000 0.117200000000 17.599000000000 9.186000000000 4.795000000000 0.042800000000
|
|
|
|
0.000023600000 -0.000006500000 0.000001900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000183500000 -0.000050700000 0.000014700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000964300000 -0.000266800000 0.000077500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004065400000 -0.001126000000 0.000326500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014697300000 -0.004111900000 0.001196900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046508100000 -0.013245400000 0.003848000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.125508000000 -0.037700400000 0.011053900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268433000000 -0.089855400000 0.026464500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384809000000 -0.167098000000 0.050877100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265372000000 -0.169354000000 0.053003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043732600000 0.127824000000 -0.042551800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003788100000 0.564862000000 -0.250853000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002180800000 0.431767000000 -0.333152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000836900000 0.038939800000 0.263796000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448100000 -0.007302600000 0.666849000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000125300000 0.001923300000 0.288451000000 0.000000000000 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
|
|
|
|
1546.000000000000 366.400000000000 118.400000000000 44.530000000000 18.380000000000 7.965000000000 3.541000000000 1.591000000000 0.620500000000 0.242000000000 0.090140000000 18.127000000000 8.219000000000 3.726000000000 0.031700000000
|
|
|
|
0.000441200000 -0.000113100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003775700000 -0.000958600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019836000000 -0.005134700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074206300000 -0.019264100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.197327000000 -0.053598000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.351851000000 -0.096033300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378687000000 -0.118183000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170931000000 0.009231900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015158700000 0.358841000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067200000 0.525818000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000405500000 0.248872000000 0.000000000000 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
|
|
|
|
0.203000000000 0.504000000000 1.250000000000 27.417000000000 10.893000000000 4.319000000000 0.074800000000
|
|
|
|
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
|
|
|
|
0.335000000000 0.869000000000 16.535000000000 6.008000000000 0.140000000000
|
|
|
|
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
|
|
|
|
0.683000000000 12.518000000000 0.297000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
5481000.000000000000 820600.000000000000 186700.000000000000 52880.000000000000 17250.000000000000 6226.000000000000 2429.000000000000 1007.000000000000 439.500000000000 199.800000000000 93.920000000000 45.340000000000 22.150000000000 10.340000000000 5.119000000000 2.553000000000 1.282000000000 0.545000000000 0.241100000000 0.103500000000 0.042000000000
|
|
|
|
0.000001890000 -0.000000520000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014720000 -0.000004070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000077510000 -0.000021410000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000327220000 -0.000090450000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001193650000 -0.000330080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003883930000 -0.001077820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011533600000 -0.003218740000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031274800000 -0.008872170000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076438700000 -0.022377100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162700000000 -0.051057700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279328000000 -0.100225000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2200.000000000000 521.400000000000 169.000000000000 64.050000000000 26.720000000000 11.830000000000 5.378000000000 2.482000000000 1.116000000000 0.484800000000 0.200600000000 0.079510000000 0.029400000000
|
|
|
|
0.000239050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002076860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011236300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
0.205000000000 0.512000000000 1.281000000000 3.203000000000 6.881000000000 13.898000000000 28.070000000000 56.694000000000 0.079400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
0.255000000000 0.529000000000 1.096000000000 4.647000000000 11.072000000000 26.382000000000 0.118800000000
|
|
|
|
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
|
|
|
|
0.463000000000 1.071000000000 7.908000000000 20.346000000000 0.220000000000
|
|
|
|
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
|
|
|
|
0.872000000000 15.306000000000 0.472000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
12 8 2
|
|
|
|
110800.000000000000 16610.000000000000 3781.000000000000 1071.000000000000 349.800000000000 126.300000000000 49.260000000000 20.160000000000 5.720000000000 2.182000000000 0.432700000000 0.157000000000
|
|
|
|
0.000247640000 -0.000068704000 0.000019908000 0.000000000000
|
|
0.001920300000 -0.000527680000 0.000153480000 0.000000000000
|
|
0.009961900000 -0.002796700000 0.000809500000 0.000000000000
|
|
0.040298000000 -0.011265000000 0.003289700000 0.000000000000
|
|
0.128600000000 -0.038883000000 0.011297000000 0.000000000000
|
|
0.303480000000 -0.099502000000 0.029638000000 0.000000000000
|
|
0.421430000000 -0.199740000000 0.059985000000 0.000000000000
|
|
0.230780000000 -0.123360000000 0.041325000000 0.000000000000
|
|
0.017897000000 0.513190000000 -0.207470000000 0.000000000000
|
|
-0.002975200000 0.607120000000 -0.392890000000 0.000000000000
|
|
0.000849520000 0.039675000000 0.632840000000 0.000000000000
|
|
-0.000367940000 -0.009468600000 0.556920000000 1.000000000000
|
|
|
|
399.700000000000 94.190000000000 29.750000000000 10.770000000000 4.119000000000 1.625000000000 0.472600000000 0.140700000000
|
|
|
|
0.004475400000 -0.001162500000 0.000000000000
|
|
0.034171000000 -0.008656600000 0.000000000000
|
|
0.144250000000 -0.039089000000 0.000000000000
|
|
0.353930000000 -0.093462000000 0.000000000000
|
|
0.459080000000 -0.147990000000 0.000000000000
|
|
0.206380000000 0.030190000000 0.000000000000
|
|
0.010214000000 0.561570000000 0.000000000000
|
|
-0.000060312000 0.534780000000 1.000000000000
|
|
|
|
2.994000000000 0.481000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 1
|
|
15 9 3 1
|
|
|
|
374100.000000000000 56050.000000000000 12760.000000000000 3615.000000000000 1183.000000000000 428.800000000000 167.800000000000 69.470000000000 29.840000000000 12.720000000000 5.244000000000 2.219000000000 0.776700000000 0.349000000000 0.132200000000
|
|
|
|
0.000054214000 -0.000014984000 0.000004350700 0.000000000000 0.000000000000
|
|
0.000420860000 -0.000116200000 0.000033714000 0.000000000000 0.000000000000
|
|
0.002207000000 -0.000611580000 0.000177670000 0.000000000000 0.000000000000
|
|
0.009192600000 -0.002553700000 0.000741120000 0.000000000000 0.000000000000
|
|
0.032112000000 -0.009087100000 0.002645900000 0.000000000000 0.000000000000
|
|
0.094668000000 -0.027704000000 0.008074900000 0.000000000000 0.000000000000
|
|
0.223630000000 -0.072002000000 0.021228000000 0.000000000000 0.000000000000
|
|
0.374390000000 -0.146440000000 0.043832000000 0.000000000000 0.000000000000
|
|
0.329110000000 -0.195150000000 0.061272000000 0.000000000000 0.000000000000
|
|
0.084704000000 0.008191900000 -0.003615100000 0.000000000000 0.000000000000
|
|
0.000440850000 0.516600000000 -0.204510000000 0.000000000000 0.000000000000
|
|
0.001648300000 0.542180000000 -0.381870000000 0.000000000000 0.000000000000
|
|
-0.000622330000 0.068843000000 0.082684000000 1.000000000000 0.000000000000
|
|
0.000301310000 -0.009180700000 0.714150000000 0.000000000000 0.000000000000
|
|
-0.000084129000 0.002268300000 0.393790000000 0.000000000000 1.000000000000
|
|
|
|
574.400000000000 135.800000000000 43.190000000000 15.870000000000 6.208000000000 2.483000000000 0.868800000000 0.322900000000 0.109800000000
|
|
|
|
0.002422600000 -0.000620100000 0.000000000000 0.000000000000
|
|
0.019280000000 -0.004938800000 0.000000000000 0.000000000000
|
|
0.088540000000 -0.023265000000 0.000000000000 0.000000000000
|
|
0.254650000000 -0.068520000000 0.000000000000 0.000000000000
|
|
0.433980000000 -0.123900000000 0.000000000000 0.000000000000
|
|
0.354950000000 -0.096950000000 0.000000000000 0.000000000000
|
|
0.061894000000 0.228220000000 1.000000000000 0.000000000000
|
|
-0.005029800000 0.569390000000 0.000000000000 0.000000000000
|
|
0.002098100000 0.366300000000 0.000000000000 1.000000000000
|
|
|
|
3.756000000000 0.812000000000 0.273000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.557000000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 2 1
|
|
16 11 4 2 1
|
|
|
|
727800.000000000000 109000.000000000000 24800.000000000000 7014.000000000000 2278.000000000000 814.700000000000 313.400000000000 127.700000000000 54.480000000000 23.850000000000 9.428000000000 4.290000000000 1.909000000000 0.627000000000 0.287300000000 0.117200000000
|
|
|
|
0.000023602000 -0.000006521800 0.000001894100 0.000000000000 0.000000000000 0.000000000000
|
|
0.000183480000 -0.000050663000 0.000014695000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000964280000 -0.000266830000 0.000077546000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004065400000 -0.001126000000 0.000326510000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014697000000 -0.004111900000 0.001196900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046508000000 -0.013245000000 0.003848000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.125510000000 -0.037700000000 0.011054000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268430000000 -0.089855000000 0.026464000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384810000000 -0.167100000000 0.050877000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265370000000 -0.169350000000 0.053003000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043733000000 0.127820000000 -0.042552000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003788100000 0.564860000000 -0.250850000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002180800000 0.431770000000 -0.333150000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000836940000 0.038940000000 0.263800000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000448090000 -0.007302600000 0.666850000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000125290000 0.001923300000 0.288450000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1546.000000000000 366.400000000000 118.400000000000 44.530000000000 18.380000000000 7.965000000000 3.541000000000 1.591000000000 0.620500000000 0.242000000000 0.090140000000
|
|
|
|
0.000441180000 -0.000113110000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003775700000 -0.000958580000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019836000000 -0.005134700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074206000000 -0.019264000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.197330000000 -0.053598000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.351850000000 -0.096033000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378690000000 -0.118180000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170930000000 0.009231900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015159000000 0.358840000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000067198000 0.525820000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000405490000 0.248870000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.159000000000 1.019000000000 0.464000000000 0.194000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.335000000000 0.869000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.683000000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 3 2 1
|
|
20 12 5 3 2 1
|
|
|
|
5481000.000000000000 820600.000000000000 186700.000000000000 52880.000000000000 17250.000000000000 6226.000000000000 2429.000000000000 1007.000000000000 439.500000000000 199.800000000000 93.920000000000 45.340000000000 22.150000000000 10.340000000000 5.119000000000 2.553000000000 1.282000000000 0.545000000000 0.241100000000 0.103500000000
|
|
|
|
0.000001893400 -0.000000522910 0.000000151820 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014721000 -0.000004066900 0.000001180100 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000077508000 -0.000021406000 0.000006217000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000327220000 -0.000090454000 0.000026240000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001193600000 -0.000330080000 0.000095904000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003883900000 -0.001077800000 0.000312680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011534000000 -0.003218700000 0.000936320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031275000000 -0.008872200000 0.002577900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076439000000 -0.022377000000 0.006541200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162700000000 -0.051058000000 0.014963000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279330000000 -0.100220000000 0.029894000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.333140000000 -0.156800000000 0.047695000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209840000000 -0.139750000000 0.044956000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041597000000 0.081006000000 -0.029301000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000450550000 0.430880000000 -0.168920000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001688600000 0.481690000000 -0.311010000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000517240000 0.156860000000 -0.136490000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188770000 0.007888100000 0.423200000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000099773000 0.000393530000 0.613890000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000020902000 0.000223760000 0.200470000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2200.000000000000 521.400000000000 169.000000000000 64.050000000000 26.720000000000 11.830000000000 5.378000000000 2.482000000000 1.116000000000 0.484800000000 0.200600000000 0.079510000000
|
|
|
|
0.000239050000 -0.000060856000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002076900000 -0.000530420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011236000000 -0.002879200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069000000 -0.011440000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129170000000 -0.034276000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269080000000 -0.073581000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378610000000 -0.107780000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296780000000 -0.087977000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077968000000 0.108260000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051900000 0.407080000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001436000000 0.468990000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000059600000 0.184880000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.510000000000 1.590000000000 0.886000000000 0.438000000000 0.177000000000
|
|
|
|
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
|
|
|
|
0.255000000000 0.529000000000 1.096000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.463000000000 1.071000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.872000000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 4 3 2 1
|
|
21 14 6 4 3 2 1
|
|
|
|
6297000.000000000000 943100.000000000000 214900.000000000000 61250.000000000000 20450.000000000000 7719.000000000000 3198.000000000000 1402.000000000000 637.200000000000 298.900000000000 144.300000000000 71.210000000000 35.730000000000 17.970000000000 8.341000000000 4.112000000000 2.045000000000 0.977000000000 0.476600000000 0.218500000000 0.097590000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012400000 -0.000003400000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000064900000 -0.000017900000 0.000005200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000269300000 -0.000074400000 0.000021600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000934700000 -0.000258700000 0.000075100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002808300000 -0.000777700000 0.000225800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007674000000 -0.002139600000 0.000621700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019889800000 -0.005590600000 0.001625100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048258900000 -0.013907600000 0.004053500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105757000000 -0.031768900000 0.009290200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.200223000000 -0.065930200000 0.019456100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300728000000 -0.116832000000 0.035004000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298688000000 -0.159787000000 0.049489700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146347000000 -0.094532200000 0.030344300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020115900000 0.187828000000 -0.066366100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000248800000 0.504683000000 -0.223154000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000900900000 0.399545000000 -0.309609000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000317800000 0.073411700000 -0.011219200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000130900000 -0.000106200000 0.481033000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000066700000 0.001406800000 0.555478000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000012500000 -0.000028800000 0.163542000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5266.000000000000 1247.000000000000 405.000000000000 154.800000000000 65.380000000000 29.590000000000 14.040000000000 6.824000000000 3.369000000000 1.666000000000 0.768100000000 0.350400000000 0.155600000000 0.066810000000
|
|
|
|
0.000052300000 -0.000013300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000463500000 -0.000117900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002641000000 -0.000675900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011316900000 -0.002897300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038470400000 -0.009998000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104339000000 -0.027541600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.215684000000 -0.058794300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325260000000 -0.090376100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326178000000 -0.099989100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163146000000 -0.010979800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023898200000 0.232732000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473800000 0.431249000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000735200000 0.375186000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000022400000 0.113729000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.533000000000 2.988000000000 1.259000000000 0.804000000000 0.380000000000 0.160000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.212000000000 1.063000000000 0.510000000000 0.245000000000
|
|
|
|
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
|
|
|
|
1.347300000000 0.700900000000 0.364700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.286100000000 0.611500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.040900000000
|
|
|
|
1.000000000000
|
|
|
|
S:aug-cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
13 9 3
|
|
|
|
110800.000000000000 16610.000000000000 3781.000000000000 1071.000000000000 349.800000000000 126.300000000000 49.260000000000 20.160000000000 5.720000000000 2.182000000000 0.432700000000 0.157000000000 0.050700000000
|
|
|
|
0.000247640000 -0.000068704000 0.000019908000 0.000000000000 0.000000000000
|
|
0.001920300000 -0.000527680000 0.000153480000 0.000000000000 0.000000000000
|
|
0.009961900000 -0.002796700000 0.000809500000 0.000000000000 0.000000000000
|
|
0.040298000000 -0.011265000000 0.003289700000 0.000000000000 0.000000000000
|
|
0.128600000000 -0.038883000000 0.011297000000 0.000000000000 0.000000000000
|
|
0.303480000000 -0.099502000000 0.029638000000 0.000000000000 0.000000000000
|
|
0.421430000000 -0.199740000000 0.059985000000 0.000000000000 0.000000000000
|
|
0.230780000000 -0.123360000000 0.041325000000 0.000000000000 0.000000000000
|
|
0.017897000000 0.513190000000 -0.207470000000 0.000000000000 0.000000000000
|
|
-0.002975200000 0.607120000000 -0.392890000000 0.000000000000 0.000000000000
|
|
0.000849520000 0.039675000000 0.632840000000 0.000000000000 0.000000000000
|
|
-0.000367940000 -0.009468600000 0.556920000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
399.700000000000 94.190000000000 29.750000000000 10.770000000000 4.119000000000 1.625000000000 0.472600000000 0.140700000000 0.039900000000
|
|
|
|
0.004475400000 -0.001162500000 0.000000000000 0.000000000000
|
|
0.034171000000 -0.008656600000 0.000000000000 0.000000000000
|
|
0.144250000000 -0.039089000000 0.000000000000 0.000000000000
|
|
0.353930000000 -0.093462000000 0.000000000000 0.000000000000
|
|
0.459080000000 -0.147990000000 0.000000000000 0.000000000000
|
|
0.206380000000 0.030190000000 0.000000000000 0.000000000000
|
|
0.010214000000 0.561570000000 0.000000000000 0.000000000000
|
|
-0.000060312000 0.534780000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.994000000000 0.481000000000 0.155000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 2
|
|
16 10 4 2
|
|
|
|
374100.000000000000 56050.000000000000 12760.000000000000 3615.000000000000 1183.000000000000 428.800000000000 167.800000000000 69.470000000000 29.840000000000 12.720000000000 5.244000000000 2.219000000000 0.776700000000 0.349000000000 0.132200000000 0.049700000000
|
|
|
|
0.000054214000 -0.000014984000 0.000004350700 0.000000000000 0.000000000000 0.000000000000
|
|
0.000420860000 -0.000116200000 0.000033714000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002207000000 -0.000611580000 0.000177670000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009192600000 -0.002553700000 0.000741120000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032112000000 -0.009087100000 0.002645900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.094668000000 -0.027704000000 0.008074900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223630000000 -0.072002000000 0.021228000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374390000000 -0.146440000000 0.043832000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329110000000 -0.195150000000 0.061272000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084704000000 0.008191900000 -0.003615100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000440850000 0.516600000000 -0.204510000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001648300000 0.542180000000 -0.381870000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000622330000 0.068843000000 0.082684000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000301310000 -0.009180700000 0.714150000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000084129000 0.002268300000 0.393790000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
574.400000000000 135.800000000000 43.190000000000 15.870000000000 6.208000000000 2.483000000000 0.868800000000 0.322900000000 0.109800000000 0.035100000000
|
|
|
|
0.002422600000 -0.000620100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019280000000 -0.004938800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088540000000 -0.023265000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.254650000000 -0.068520000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433980000000 -0.123900000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.354950000000 -0.096950000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061894000000 0.228220000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.005029800000 0.569390000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002098100000 0.366300000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.756000000000 0.812000000000 0.273000000000 0.101000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.557000000000 0.218000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 5 3 2
|
|
17 12 5 3 2
|
|
|
|
727800.000000000000 109000.000000000000 24800.000000000000 7014.000000000000 2278.000000000000 814.700000000000 313.400000000000 127.700000000000 54.480000000000 23.850000000000 9.428000000000 4.290000000000 1.909000000000 0.627000000000 0.287300000000 0.117200000000 0.042800000000
|
|
|
|
0.000023602000 -0.000006521800 0.000001894100 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000183480000 -0.000050663000 0.000014695000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000964280000 -0.000266830000 0.000077546000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004065400000 -0.001126000000 0.000326510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014697000000 -0.004111900000 0.001196900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046508000000 -0.013245000000 0.003848000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.125510000000 -0.037700000000 0.011054000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268430000000 -0.089855000000 0.026464000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384810000000 -0.167100000000 0.050877000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265370000000 -0.169350000000 0.053003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043733000000 0.127820000000 -0.042552000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003788100000 0.564860000000 -0.250850000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002180800000 0.431770000000 -0.333150000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000836940000 0.038940000000 0.263800000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000448090000 -0.007302600000 0.666850000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000125290000 0.001923300000 0.288450000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1546.000000000000 366.400000000000 118.400000000000 44.530000000000 18.380000000000 7.965000000000 3.541000000000 1.591000000000 0.620500000000 0.242000000000 0.090140000000 0.031700000000
|
|
|
|
0.000441180000 -0.000113110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003775700000 -0.000958580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019836000000 -0.005134700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074206000000 -0.019264000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.197330000000 -0.053598000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.351850000000 -0.096033000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378690000000 -0.118180000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170930000000 0.009231900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015159000000 0.358840000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067198000 0.525820000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000405490000 0.248870000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.159000000000 1.019000000000 0.464000000000 0.194000000000 0.072200000000
|
|
|
|
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
|
|
|
|
0.335000000000 0.869000000000 0.140000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.683000000000 0.297000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 4 3 2
|
|
21 13 6 4 3 2
|
|
|
|
5481000.000000000000 820600.000000000000 186700.000000000000 52880.000000000000 17250.000000000000 6226.000000000000 2429.000000000000 1007.000000000000 439.500000000000 199.800000000000 93.920000000000 45.340000000000 22.150000000000 10.340000000000 5.119000000000 2.553000000000 1.282000000000 0.545000000000 0.241100000000 0.103500000000 0.042000000000
|
|
|
|
0.000001893400 -0.000000522910 0.000000151820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014721000 -0.000004066900 0.000001180100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000077508000 -0.000021406000 0.000006217000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000327220000 -0.000090454000 0.000026240000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001193600000 -0.000330080000 0.000095904000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003883900000 -0.001077800000 0.000312680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011534000000 -0.003218700000 0.000936320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031275000000 -0.008872200000 0.002577900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076439000000 -0.022377000000 0.006541200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162700000000 -0.051058000000 0.014963000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279330000000 -0.100220000000 0.029894000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.333140000000 -0.156800000000 0.047695000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209840000000 -0.139750000000 0.044956000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041597000000 0.081006000000 -0.029301000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000450550000 0.430880000000 -0.168920000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001688600000 0.481690000000 -0.311010000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000517240000 0.156860000000 -0.136490000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188770000 0.007888100000 0.423200000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000099773000 0.000393530000 0.613890000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000020902000 0.000223760000 0.200470000000 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
|
|
|
|
2200.000000000000 521.400000000000 169.000000000000 64.050000000000 26.720000000000 11.830000000000 5.378000000000 2.482000000000 1.116000000000 0.484800000000 0.200600000000 0.079510000000 0.029400000000
|
|
|
|
0.000239050000 -0.000060856000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002076900000 -0.000530420000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011236000000 -0.002879200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069000000 -0.011440000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129170000000 -0.034276000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269080000000 -0.073581000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378610000000 -0.107780000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296780000000 -0.087977000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077968000000 0.108260000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002051900000 0.407080000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001436000000 0.468990000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000059600000 0.184880000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.510000000000 1.590000000000 0.886000000000 0.438000000000 0.177000000000 0.066400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.255000000000 0.529000000000 1.096000000000 0.118800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.463000000000 1.071000000000 0.220000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.872000000000 0.472000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 7 5 4 3 2
|
|
22 15 7 5 4 3 2
|
|
|
|
6297000.000000000000 943100.000000000000 214900.000000000000 61250.000000000000 20450.000000000000 7719.000000000000 3198.000000000000 1402.000000000000 637.200000000000 298.900000000000 144.300000000000 71.210000000000 35.730000000000 17.970000000000 8.341000000000 4.112000000000 2.045000000000 0.977000000000 0.476600000000 0.218500000000 0.097590000000 0.038930000000
|
|
|
|
0.000001600000 -0.000000400000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000012400000 -0.000003400000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000064900000 -0.000017900000 0.000005200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000269300000 -0.000074400000 0.000021600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000934700000 -0.000258700000 0.000075100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002808300000 -0.000777700000 0.000225800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007674000000 -0.002139600000 0.000621700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019889800000 -0.005590600000 0.001625100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048258900000 -0.013907600000 0.004053500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.105757000000 -0.031768900000 0.009290200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.200223000000 -0.065930200000 0.019456100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300728000000 -0.116832000000 0.035004000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298688000000 -0.159787000000 0.049489700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146347000000 -0.094532200000 0.030344300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020115900000 0.187828000000 -0.066366100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000248800000 0.504683000000 -0.223154000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000900900000 0.399545000000 -0.309609000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000317800000 0.073411700000 -0.011219200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000130900000 -0.000106200000 0.481033000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000066700000 0.001406800000 0.555478000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000012500000 -0.000028800000 0.163542000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5266.000000000000 1247.000000000000 405.000000000000 154.800000000000 65.380000000000 29.590000000000 14.040000000000 6.824000000000 3.369000000000 1.666000000000 0.768100000000 0.350400000000 0.155600000000 0.066810000000 0.026480000000
|
|
|
|
0.000052300000 -0.000013300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000463500000 -0.000117900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002641000000 -0.000675900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011316900000 -0.002897300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038470400000 -0.009998000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.104339000000 -0.027541600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.215684000000 -0.058794300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.325260000000 -0.090376100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326178000000 -0.099989100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163146000000 -0.010979800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023898200000 0.232732000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473800000 0.431249000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000735200000 0.375186000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000022400000 0.113729000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.533000000000 2.988000000000 1.259000000000 0.804000000000 0.380000000000 0.160000000000 0.060900000000
|
|
|
|
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
|
|
|
|
2.212000000000 1.063000000000 0.510000000000 0.245000000000 0.110000000000
|
|
|
|
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
|
|
|
|
1.347300000000 0.700900000000 0.364700000000 0.179900000000
|
|
|
|
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
|
|
|
|
1.286100000000 0.611500000000 0.346500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.040900000000 0.622200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pwCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
110800.000000000000 16610.000000000000 3781.000000000000 1071.000000000000 349.800000000000 126.300000000000 49.260000000000 20.160000000000 6.501000000000 5.720000000000 2.182000000000 0.432700000000 0.157000000000 0.050700000000
|
|
|
|
0.000247635000 0.000000000000 -0.000068703900 0.000019907700 0.000000000000 0.000000000000
|
|
0.001920260000 0.000000000000 -0.000527681000 0.000153483000 0.000000000000 0.000000000000
|
|
0.009961920000 0.000000000000 -0.002796710000 0.000809503000 0.000000000000 0.000000000000
|
|
0.040297500000 0.000000000000 -0.011265100000 0.003289740000 0.000000000000 0.000000000000
|
|
0.128604000000 0.000000000000 -0.038883400000 0.011296700000 0.000000000000 0.000000000000
|
|
0.303480000000 0.000000000000 -0.099502500000 0.029638500000 0.000000000000 0.000000000000
|
|
0.421432000000 0.000000000000 -0.199740000000 0.059985100000 0.000000000000 0.000000000000
|
|
0.230781000000 0.000000000000 -0.123360000000 0.041324800000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017897100000 0.000000000000 0.513194000000 -0.207474000000 0.000000000000 0.000000000000
|
|
-0.002975160000 0.000000000000 0.607120000000 -0.392889000000 0.000000000000 0.000000000000
|
|
0.000849522000 0.000000000000 0.039675300000 0.632840000000 0.000000000000 0.000000000000
|
|
-0.000367936000 0.000000000000 -0.009468640000 0.556924000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
399.700000000000 94.190000000000 29.750000000000 10.770000000000 4.119000000000 2.503000000000 1.625000000000 0.472600000000 0.140700000000 0.039900000000
|
|
|
|
0.004475410000 0.000000000000 -0.001162510000 0.000000000000 0.000000000000
|
|
0.034170800000 0.000000000000 -0.008656640000 0.000000000000 0.000000000000
|
|
0.144250000000 0.000000000000 -0.039088600000 0.000000000000 0.000000000000
|
|
0.353928000000 0.000000000000 -0.093462500000 0.000000000000 0.000000000000
|
|
0.459085000000 0.000000000000 -0.147994000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.206383000000 0.000000000000 0.030190400000 0.000000000000 0.000000000000
|
|
0.010214100000 0.000000000000 0.561573000000 0.000000000000 0.000000000000
|
|
-0.000060312200 0.000000000000 0.534776000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.211000000000 0.479000000000 0.152000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
374100.000000000000 56050.000000000000 12760.000000000000 3615.000000000000 1183.000000000000 428.800000000000 167.800000000000 69.470000000000 29.840000000000 12.720000000000 11.920000000000 5.244000000000 2.219000000000 2.120000000000 0.776700000000 0.349000000000 0.132200000000 0.049700000000
|
|
|
|
0.000054214000 0.000000000000 -0.000014983700 0.000000000000 0.000000000000 0.000004350660 0.000000000000 0.000000000000
|
|
0.000420855000 0.000000000000 -0.000116198000 0.000000000000 0.000000000000 0.000033714000 0.000000000000 0.000000000000
|
|
0.002206980000 0.000000000000 -0.000611583000 0.000000000000 0.000000000000 0.000177674000 0.000000000000 0.000000000000
|
|
0.009192580000 0.000000000000 -0.002553700000 0.000000000000 0.000000000000 0.000741116000 0.000000000000 0.000000000000
|
|
0.032112300000 0.000000000000 -0.009087080000 0.000000000000 0.000000000000 0.002645910000 0.000000000000 0.000000000000
|
|
0.094668300000 0.000000000000 -0.027704500000 0.000000000000 0.000000000000 0.008074870000 0.000000000000 0.000000000000
|
|
0.223630000000 0.000000000000 -0.072002000000 0.000000000000 0.000000000000 0.021227600000 0.000000000000 0.000000000000
|
|
0.374393000000 0.000000000000 -0.146439000000 0.000000000000 0.000000000000 0.043832300000 0.000000000000 0.000000000000
|
|
0.329108000000 0.000000000000 -0.195150000000 0.000000000000 0.000000000000 0.061271600000 0.000000000000 0.000000000000
|
|
0.084703800000 0.000000000000 0.008191930000 0.000000000000 0.000000000000 -0.003615100000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000440851000 0.000000000000 0.516601000000 0.000000000000 0.000000000000 -0.204510000000 0.000000000000 0.000000000000
|
|
0.001648270000 0.000000000000 0.542178000000 0.000000000000 0.000000000000 -0.381871000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000622332000 0.000000000000 0.068843000000 0.000000000000 1.000000000000 0.082684400000 0.000000000000 0.000000000000
|
|
0.000301306000 0.000000000000 -0.009180720000 0.000000000000 0.000000000000 0.714147000000 0.000000000000 0.000000000000
|
|
-0.000084129000 0.000000000000 0.002268320000 0.000000000000 0.000000000000 0.393791000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
574.400000000000 135.800000000000 43.190000000000 15.870000000000 6.647000000000 6.208000000000 2.659000000000 2.483000000000 0.868800000000 0.322900000000 0.109800000000 0.035100000000
|
|
|
|
0.000000000000 0.002422640000 0.000000000000 0.000000000000 -0.000620102000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019279600000 0.000000000000 0.000000000000 -0.004938820000 0.000000000000 0.000000000000
|
|
0.000000000000 0.088540100000 0.000000000000 0.000000000000 -0.023264700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.254654000000 0.000000000000 0.000000000000 -0.068519500000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.433984000000 0.000000000000 0.000000000000 -0.123896000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.354953000000 0.000000000000 0.000000000000 -0.096949900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.061894100000 0.000000000000 1.000000000000 0.228215000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.005029770000 0.000000000000 0.000000000000 0.569394000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.002098130000 0.000000000000 0.000000000000 0.366302000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.079000000000 2.864000000000 0.819000000000 0.269000000000 0.101000000000
|
|
|
|
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
|
|
|
|
2.528000000000 0.557000000000 0.218000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
727800.000000000000 109000.000000000000 24800.000000000000 7014.000000000000 2278.000000000000 814.700000000000 313.400000000000 127.700000000000 54.480000000000 23.850000000000 15.901000000000 9.428000000000 7.780000000000 4.290000000000 3.807000000000 1.909000000000 0.627000000000 0.287300000000 0.117200000000 0.042800000000
|
|
|
|
0.000023602500 0.000000000000 0.000000000000 0.000000000000 -0.000006521790 0.000000000000 0.000000000000 0.000001894060 0.000000000000 0.000000000000
|
|
0.000183482000 0.000000000000 0.000000000000 0.000000000000 -0.000050663100 0.000000000000 0.000000000000 0.000014694800 0.000000000000 0.000000000000
|
|
0.000964278000 0.000000000000 0.000000000000 0.000000000000 -0.000266833000 0.000000000000 0.000000000000 0.000077546000 0.000000000000 0.000000000000
|
|
0.004065370000 0.000000000000 0.000000000000 0.000000000000 -0.001126010000 0.000000000000 0.000000000000 0.000326509000 0.000000000000 0.000000000000
|
|
0.014697300000 0.000000000000 0.000000000000 0.000000000000 -0.004111860000 0.000000000000 0.000000000000 0.001196860000 0.000000000000 0.000000000000
|
|
0.046508100000 0.000000000000 0.000000000000 0.000000000000 -0.013245400000 0.000000000000 0.000000000000 0.003847990000 0.000000000000 0.000000000000
|
|
0.125508000000 0.000000000000 0.000000000000 0.000000000000 -0.037700400000 0.000000000000 0.000000000000 0.011053900000 0.000000000000 0.000000000000
|
|
0.268433000000 0.000000000000 0.000000000000 0.000000000000 -0.089855400000 0.000000000000 0.000000000000 0.026464500000 0.000000000000 0.000000000000
|
|
0.384809000000 0.000000000000 0.000000000000 0.000000000000 -0.167098000000 0.000000000000 0.000000000000 0.050877100000 0.000000000000 0.000000000000
|
|
0.265372000000 0.000000000000 0.000000000000 0.000000000000 -0.169354000000 0.000000000000 0.000000000000 0.053003000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043732600000 0.000000000000 0.000000000000 0.000000000000 0.127824000000 0.000000000000 0.000000000000 -0.042551800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003788070000 0.000000000000 0.000000000000 0.000000000000 0.564862000000 0.000000000000 0.000000000000 -0.250853000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002180830000 0.000000000000 0.000000000000 0.000000000000 0.431767000000 0.000000000000 0.000000000000 -0.333152000000 0.000000000000 0.000000000000
|
|
-0.000836944000 0.000000000000 0.000000000000 0.000000000000 0.038939800000 1.000000000000 0.000000000000 0.263796000000 0.000000000000 0.000000000000
|
|
0.000448088000 0.000000000000 0.000000000000 0.000000000000 -0.007302600000 0.000000000000 1.000000000000 0.666849000000 0.000000000000 0.000000000000
|
|
-0.000125293000 0.000000000000 0.000000000000 0.000000000000 0.001923270000 0.000000000000 0.000000000000 0.288451000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1546.000000000000 366.400000000000 118.400000000000 44.530000000000 18.380000000000 16.139000000000 7.965000000000 7.539000000000 3.541000000000 3.522000000000 1.591000000000 0.620500000000 0.242000000000 0.090140000000 0.031700000000
|
|
|
|
0.000000000000 0.000000000000 0.000441183000 0.000000000000 0.000000000000 -0.000113110000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003775710000 0.000000000000 0.000000000000 -0.000958581000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.019836000000 0.000000000000 0.000000000000 -0.005134710000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.074206300000 0.000000000000 0.000000000000 -0.019264100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.197327000000 0.000000000000 0.000000000000 -0.053598000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.351851000000 0.000000000000 0.000000000000 -0.096033300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.378687000000 0.000000000000 0.000000000000 -0.118183000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.170931000000 0.000000000000 0.000000000000 0.009231940000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015158700000 0.000000000000 1.000000000000 0.358841000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000067198100 0.000000000000 0.000000000000 0.525818000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000405491000 0.000000000000 0.000000000000 0.248872000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
23.323000000000 8.524000000000 3.116000000000 1.250000000000 0.504000000000 0.203000000000 0.074800000000
|
|
|
|
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
|
|
|
|
12.703000000000 2.801000000000 0.869000000000 0.335000000000 0.140000000000
|
|
|
|
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
|
|
|
|
2.739000000000 0.683000000000 0.297000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pwCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
5481000.000000000000 820600.000000000000 186700.000000000000 52880.000000000000 17250.000000000000 6226.000000000000 2429.000000000000 1007.000000000000 439.500000000000 199.800000000000 93.920000000000 45.340000000000 22.150000000000 10.340000000000 5.119000000000 2.553000000000 1.282000000000 0.545000000000 0.241100000000 0.103500000000 0.042000000000
|
|
|
|
0.000001893380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000522912 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014721100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000004066900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000077508400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000021406500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000327224000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000090454000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001193650000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000330080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003883930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001077820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011533600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.003218740000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031274800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.008872170000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076438700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.022377100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162700000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.051057700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279328000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.100225000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.333145000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.156795000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209836000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.139748000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041597400000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.081005900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000450552000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.430883000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001688550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.481688000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000517236000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.156862000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000188773000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.007888140000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000099773400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000393533000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000020902000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000223757000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2200.000000000000 521.400000000000 169.000000000000 64.050000000000 26.720000000000 11.830000000000 5.378000000000 2.482000000000 1.116000000000 0.484800000000 0.200600000000 0.079510000000 0.029400000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000239049000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002076860000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.011236300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.044069000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.129168000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.269083000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.378611000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.296779000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.077967600000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002051930000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001436020000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000059600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
45.458000000000 21.013000000000 9.713000000000 4.490000000000 3.203000000000 1.281000000000 0.512000000000 0.205000000000 0.079400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
20.485000000000 7.837000000000 2.998000000000 1.096000000000 0.529000000000 0.255000000000 0.118800000000
|
|
|
|
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
|
|
|
|
17.101000000000 3.154000000000 1.071000000000 0.463000000000 0.220000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.231000000000 0.872000000000 0.472000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 6 3
|
|
16 12 3
|
|
|
|
374100.000000000000 56050.000000000000 12760.000000000000 3615.000000000000 1183.000000000000 428.800000000000 167.800000000000 69.470000000000 29.840000000000 12.720000000000 5.244000000000 2.219000000000 0.349000000000 0.776700000000 0.132200000000 0.049700000000
|
|
|
|
0.000054200000 -0.000015000000 0.000004400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000420900000 -0.000116200000 0.000033700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002207000000 -0.000611600000 0.000177700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009192600000 -0.002553700000 0.000741100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032112300000 -0.009087100000 0.002645900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.094668300000 -0.027704500000 0.008074900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223630000000 -0.072002000000 0.021227600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374393000000 -0.146439000000 0.043832300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329108000000 -0.195150000000 0.061271600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084703800000 0.008191900000 -0.003615100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000440900000 0.516601000000 -0.204510000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001648300000 0.542178000000 -0.381871000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000301300000 -0.009180700000 0.714147000000 0.000000000000 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
|
|
|
|
574.400000000000 135.800000000000 43.190000000000 15.870000000000 6.208000000000 2.483000000000 0.868800000000 0.322900000000 0.109800000000 0.035100000000 4.342900000000 0.643300000000
|
|
|
|
0.002422600000 -0.000620100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019279600000 -0.004938800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088540100000 -0.023264700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.254654000000 -0.068519500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.433984000000 -0.123896000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.354953000000 -0.096949900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061894100000 0.228215000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.005029800000 0.569394000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.475400000000 0.788100000000 0.253200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 7 4 2
|
|
17 13 4 2
|
|
|
|
727800.000000000000 109000.000000000000 24800.000000000000 7014.000000000000 2278.000000000000 814.700000000000 313.400000000000 127.700000000000 54.480000000000 23.850000000000 9.428000000000 4.290000000000 1.909000000000 0.627000000000 0.287300000000 0.117200000000 0.042800000000
|
|
|
|
0.000023600000 -0.000006500000 0.000001900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000183500000 -0.000050700000 0.000014700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000964300000 -0.000266800000 0.000077500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004065400000 -0.001126000000 0.000326500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014697300000 -0.004111900000 0.001196900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046508100000 -0.013245400000 0.003848000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.125508000000 -0.037700400000 0.011053900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268433000000 -0.089855400000 0.026464500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384809000000 -0.167098000000 0.050877100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265372000000 -0.169354000000 0.053003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043732600000 0.127824000000 -0.042551800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003788100000 0.564862000000 -0.250853000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002180800000 0.431767000000 -0.333152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
1546.000000000000 366.400000000000 118.400000000000 44.530000000000 18.380000000000 7.965000000000 3.541000000000 1.591000000000 0.620500000000 0.242000000000 0.090140000000 0.031700000000 5.001900000000
|
|
|
|
0.000441200000 -0.000113100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003775700000 -0.000958600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019836000000 -0.005134700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074206300000 -0.019264100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.197327000000 -0.053598000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.351851000000 -0.096033300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378687000000 -0.118183000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170931000000 0.009231900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
8.748600000000 2.076600000000 0.604400000000 0.219900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.762800000000 0.277600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 5 3 2
|
|
21 13 5 3 2
|
|
|
|
5481000.000000000000 820600.000000000000 186700.000000000000 52880.000000000000 17250.000000000000 6226.000000000000 2429.000000000000 1007.000000000000 439.500000000000 199.800000000000 93.920000000000 45.340000000000 22.150000000000 10.340000000000 5.119000000000 2.553000000000 1.282000000000 0.545000000000 0.241100000000 0.103500000000 0.042000000000
|
|
|
|
0.000001900000 -0.000000500000 0.000000200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014700000 -0.000004100000 0.000001200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000077500000 -0.000021400000 0.000006200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000327200000 -0.000090500000 0.000026200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001193600000 -0.000330100000 0.000095900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003883900000 -0.001077800000 0.000312700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011533600000 -0.003218700000 0.000936300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031274800000 -0.008872200000 0.002577900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076438700000 -0.022377100000 0.006541200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162700000000 -0.051057700000 0.014963000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279328000000 -0.100225000000 0.029894000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.333145000000 -0.156795000000 0.047694600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209836000000 -0.139748000000 0.044955600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.041597400000 0.081005900000 -0.029300900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000450600000 0.430883000000 -0.168916000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001688600000 0.481688000000 -0.311014000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
2200.000000000000 521.400000000000 169.000000000000 64.050000000000 26.720000000000 11.830000000000 5.378000000000 2.482000000000 1.116000000000 0.484800000000 0.200600000000 0.079510000000 0.029400000000
|
|
|
|
0.000239000000 -0.000060900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002076900000 -0.000530400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011236300000 -0.002879200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069000000 -0.011439700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129168000000 -0.034276400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269083000000 -0.073581100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378611000000 -0.107782000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
12.605000000000 3.685200000000 1.371500000000 0.510400000000 0.190000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.774900000000 0.709100000000 0.273700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.775600000000 0.311600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
9 6
|
|
|
|
533.125735900000 97.109518300000 26.281625400000 33.329751700000 7.745117500000 2.518952600000 2.029194300000 0.566140100000 0.221583400000
|
|
|
|
0.154329000000 0.000000000000 0.000000000000
|
|
0.535328100000 0.000000000000 0.000000000000
|
|
0.444634500000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.099967200000 0.000000000000
|
|
0.000000000000 0.399512800000 0.000000000000
|
|
0.000000000000 0.700115500000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.219620400000
|
|
0.000000000000 0.000000000000 0.225595400000
|
|
0.000000000000 0.000000000000 0.900398400000
|
|
|
|
33.329751700000 7.745117500000 2.518952600000 2.029194300000 0.566140100000 0.221583400000
|
|
|
|
0.155916300000 0.000000000000
|
|
0.607683700000 0.000000000000
|
|
0.391957400000 0.000000000000
|
|
0.000000000000 0.010587600000
|
|
0.000000000000 0.595167000000
|
|
0.000000000000 0.462001000000
|
|
|
|
S:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
9 6
|
|
|
|
1210.620000000000 182.747000000000 39.667300000000 52.223600000000 11.962900000000 3.289110000000 1.223840000000 0.457303000000 0.142269000000
|
|
|
|
0.065007100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382040000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.676545000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.100310000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.065087700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.981455000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.286089000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.228060000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
52.223600000000 11.962900000000 3.289110000000 1.223840000000 0.457303000000 0.142269000000
|
|
|
|
0.109646000000 0.000000000000 0.000000000000
|
|
0.457649000000 0.000000000000 0.000000000000
|
|
0.604261000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.164777000000 0.000000000000
|
|
0.000000000000 0.870855000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
16 10
|
|
|
|
21917.099999999999 3301.490000000000 754.146000000000 212.711000000000 67.989600000000 23.051500000000 423.735000000000 100.710000000000 32.159900000000 11.807900000000 4.631100000000 1.870250000000 2.615840000000 0.922167000000 0.341287000000 0.117167000000
|
|
|
|
0.001869200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014230300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069696200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238487000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.483307000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338074000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002376800000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.031693000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.113317000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.056090000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.592255000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.455006000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.250374000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.066957000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.054510000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
423.735000000000 100.710000000000 32.159900000000 11.807900000000 4.631100000000 1.870250000000 2.615840000000 0.922167000000 0.341287000000 0.117167000000
|
|
|
|
0.004061000000 0.000000000000 0.000000000000
|
|
0.030681300000 0.000000000000 0.000000000000
|
|
0.130452000000 0.000000000000 0.000000000000
|
|
0.327205000000 0.000000000000 0.000000000000
|
|
0.452851000000 0.000000000000 0.000000000000
|
|
0.256042000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.014510500000 0.000000000000
|
|
0.000000000000 0.310263000000 0.000000000000
|
|
0.000000000000 0.754483000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
6 5
|
|
13 9
|
|
|
|
93413.399999999994 13961.700000000001 3169.910000000000 902.456000000000 297.158000000000 108.702000000000 108.702000000000 43.155300000000 18.107900000000 5.560090000000 2.131830000000 0.420403000000 0.136045000000
|
|
|
|
0.000743000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005793000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029954000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.119028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368432000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.577299000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.143186000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.283366000000 0.000000000000 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
|
|
|
|
495.040000000000 117.221000000000 37.774900000000 14.058400000000 5.565740000000 2.262970000000 0.807994000000 0.277460000000 0.077141000000
|
|
|
|
0.008309000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.064024000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277614000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.745076000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.613712000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.443818000000 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
|
|
|
|
S:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
16 10 1
|
|
|
|
21917.099999999999 3301.490000000000 754.146000000000 212.711000000000 67.989600000000 23.051500000000 423.735000000000 100.710000000000 32.159900000000 11.807900000000 4.631100000000 1.870250000000 2.615840000000 0.922167000000 0.341287000000 0.117167000000
|
|
|
|
0.001869200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014230300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069696200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238487000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.483307000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338074000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002376800000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.031693000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.113317000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.056090000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.592255000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.455006000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.250374000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.066957000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.054510000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
423.735000000000 100.710000000000 32.159900000000 11.807900000000 4.631100000000 1.870250000000 2.615840000000 0.922167000000 0.341287000000 0.117167000000
|
|
|
|
0.004061000000 0.000000000000 0.000000000000
|
|
0.030681300000 0.000000000000 0.000000000000
|
|
0.130452000000 0.000000000000 0.000000000000
|
|
0.327205000000 0.000000000000 0.000000000000
|
|
0.452851000000 0.000000000000 0.000000000000
|
|
0.256042000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.014510500000 0.000000000000
|
|
0.000000000000 0.310263000000 0.000000000000
|
|
0.000000000000 0.754483000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.650000000000
|
|
|
|
1.000000000000
|
|
|
|
S:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 1
|
|
13 9 1
|
|
|
|
93413.399999999994 13961.700000000001 3169.910000000000 902.456000000000 297.158000000000 108.702000000000 108.702000000000 43.155300000000 18.107900000000 5.560090000000 2.131830000000 0.420403000000 0.136045000000
|
|
|
|
0.000743000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005793000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029954000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.119028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368432000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.577299000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.143186000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.283366000000 0.000000000000 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
|
|
|
|
495.040000000000 117.221000000000 37.774900000000 14.058400000000 5.565740000000 2.262970000000 0.807994000000 0.277460000000 0.077141000000
|
|
|
|
0.008309000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.064024000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277614000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.745076000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.613712000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.443818000000 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
|
|
|
|
0.650000000000
|
|
|
|
1.000000000000
|
|
|
|
S:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
17 11 1
|
|
|
|
21917.099999999999 3301.490000000000 754.146000000000 212.711000000000 67.989600000000 23.051500000000 423.735000000000 100.710000000000 32.159900000000 11.807900000000 4.631100000000 1.870250000000 2.615840000000 0.922167000000 0.341287000000 0.117167000000 0.040500000000
|
|
|
|
0.001869000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014230000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069696000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.238487000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.483307000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.338074000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002376700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.031693000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.113317000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.056090000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.592255000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.455006000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.250374000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.066957000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.054510000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
423.735000000000 100.710000000000 32.159900000000 11.807900000000 4.631100000000 1.870250000000 2.615840000000 0.922167000000 0.341287000000 0.117167000000 0.040500000000
|
|
|
|
0.004061000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030681000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.130452000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.327205000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.452851000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.256042000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.014511000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.310263000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.754483000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.650000000000
|
|
|
|
1.000000000000
|
|
|
|
S:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
7 6 1
|
|
14 10 1
|
|
|
|
93413.399999999994 13961.700000000001 3169.910000000000 902.456000000000 297.158000000000 108.702000000000 108.702000000000 43.155300000000 18.107900000000 5.560090000000 2.131830000000 0.420403000000 0.136045000000 0.040500000000
|
|
|
|
0.000743000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005793000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029954000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.119028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368432000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.577299000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.143186000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.283366000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
495.040000000000 117.221000000000 37.774900000000 14.058400000000 5.565740000000 2.262970000000 0.807994000000 0.277460000000 0.077141000000 0.040500000000
|
|
|
|
0.008309000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.064024000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277614000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.745076000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.613712000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.443818000000 0.000000000000 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
|
|
|
|
0.650000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
9184.930301000000 1381.510550300000 313.871475800000 88.053870623000 27.039914905000 45.648731303000 4.966452232600 2.011624204700 0.356610770130 0.135072214770
|
|
|
|
-0.002229438776 0.000000000000 0.000000000000 0.000000000000
|
|
-0.016683029937 0.000000000000 0.000000000000 0.000000000000
|
|
-0.075262436116 0.000000000000 0.000000000000 0.000000000000
|
|
-0.193768270380 0.000000000000 0.000000000000 0.000000000000
|
|
-0.177180208030 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.107360625730 0.000000000000 0.000000000000
|
|
0.000000000000 0.650662930180 0.000000000000 0.000000000000
|
|
0.000000000000 0.597121553540 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
261.982334390000 61.306894736000 19.103729887000 6.656772037800 2.395963516100 0.617761616790 0.169933768710
|
|
|
|
-0.009272992982 0.000000000000 0.000000000000
|
|
-0.066547669241 0.000000000000 0.000000000000
|
|
-0.248285959030 0.000000000000 0.000000000000
|
|
-0.487038474020 0.000000000000 0.000000000000
|
|
-0.393378503120 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
9184.930301000000 1381.510550300000 313.871475800000 88.053870623000 27.039914905000 45.648731303000 4.966452232600 2.011624204700 0.356610770130 0.135072214770
|
|
|
|
-0.002229438776 0.000000000000 0.000000000000 0.000000000000
|
|
-0.016683029937 0.000000000000 0.000000000000 0.000000000000
|
|
-0.075262436116 0.000000000000 0.000000000000 0.000000000000
|
|
-0.193768270380 0.000000000000 0.000000000000 0.000000000000
|
|
-0.177180208030 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.107360625730 0.000000000000 0.000000000000
|
|
0.000000000000 0.650662930180 0.000000000000 0.000000000000
|
|
0.000000000000 0.597121553540 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
261.982334390000 61.306894736000 19.103729887000 6.656772037800 2.395963516100 0.617761616790 0.169933768710
|
|
|
|
-0.009272992982 0.000000000000 0.000000000000
|
|
-0.066547669241 0.000000000000 0.000000000000
|
|
-0.248285959030 0.000000000000 0.000000000000
|
|
-0.487038474020 0.000000000000 0.000000000000
|
|
-0.393378503120 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.550000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 2 1
|
|
14 9 3 1
|
|
|
|
60700.928103999999 9102.610685400001 2071.416600900000 586.024768210000 190.553950210000 67.630384260000 25.127306905000 112.574630100000 34.795554217000 6.511555621500 3.239903226100 1.547716088100 0.405410301120 0.145506510590
|
|
|
|
0.000546959442 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004229722456 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021747824159 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085100053589 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.247991284590 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.467036404060 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364345875500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021670040240 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.093602301760 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.260680014220 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.284208943500 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.660364165840 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
564.367160270000 133.426243790000 42.468271189000 15.616527580000 6.109398846900 2.440416019800 0.838822012960 0.312887469000 0.107701090040
|
|
|
|
0.002479679632 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019677930250 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089980008258 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257058805750 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435151672920 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.348832405950 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.756000000000 0.812000000000 0.273000000000
|
|
|
|
0.200000000000 0.000000000000
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.557000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 3 1
|
|
14 9 3 1
|
|
|
|
60700.928103999999 9102.610685400001 2071.416600900000 586.024768210000 190.553950210000 67.630384260000 25.127306905000 112.574630100000 34.795554217000 6.511555621500 3.239903226100 1.547716088100 0.405410301120 0.145506510590
|
|
|
|
0.000546959442 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004229722456 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021747824159 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085100053589 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.247991284590 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.467036404060 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364345875500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021670040240 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.093602301760 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.260680014220 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.284208943500 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.660364165840 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
564.367160270000 133.426243790000 42.468271189000 15.616527580000 6.109398846900 2.440416019800 0.838822012960 0.312887469000 0.107701090040
|
|
|
|
0.002479679632 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019677930250 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089980008258 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257058805750 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435151672920 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.348832405950 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.756000000000 0.812000000000 0.273000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.557000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
1273410.902299999958 190697.830069999996 43397.885329999997 12291.809676999999 4009.742082400000 1447.353103000000 564.301029130000 233.745062430000 101.564028140000 45.805907187000 394.272815030000 121.722495910000 46.754125963000 20.923008254000 8.268556780000 3.862934567100 1.779468478100 0.610642601030 0.274122694450 0.113259391070
|
|
|
|
0.000011767088 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000091478610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000480900786 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002025719359 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007319009641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023300499900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.065386213610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.156144499100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293185637870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.362879142890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018753305081 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.168707266630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638068306530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
2189.893045900000 518.945965920000 168.195601510000 63.745282788000 26.597033077000 11.774251449000 5.353437902400 2.470191180200 82.120288349000 4.952353286900 1.082826202900 0.492712773560 0.204834509420 0.080743615716
|
|
|
|
0.000239125529 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002077203216 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011242420571 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069933941 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129187786080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269108201670 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378559286200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296921346550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.039420318847 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.640484030900 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.159000000000 1.019000000000 0.464000000000 0.194000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.335000000000 0.869000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.683000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
1273410.902299999958 190697.830069999996 43397.885329999997 12291.809676999999 4009.742082400000 1447.353103000000 564.301029130000 233.745062430000 101.564028140000 45.805907187000 394.272815030000 121.722495910000 46.754125963000 20.923008254000 8.268556780000 3.862934567100 1.779468478100 0.610642601030 0.274122694450 0.113259391070
|
|
|
|
0.000011767088 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000091478610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000480900786 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002025719359 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007319009641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023300499900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.065386213610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.156144499100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293185637870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.362879142890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018753305081 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.168707266630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638068306530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
2189.893045900000 518.945965920000 168.195601510000 63.745282788000 26.597033077000 11.774251449000 5.353437902400 2.470191180200 82.120288349000 4.952353286900 1.082826202900 0.492712773560 0.204834509420 0.080743615716
|
|
|
|
0.000239125529 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002077203216 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011242420571 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069933941 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129187786080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269108201670 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378559286200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296921346550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.039420318847 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.640484030900 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.159000000000 1.019000000000 0.464000000000 0.194000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.335000000000 0.869000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.683000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 8 2
|
|
|
|
9184.930301000000 1381.510550300000 313.871475800000 88.053870623000 27.039914905000 45.648731303000 4.966452232600 2.011624204700 0.356610770130 0.135072214770 0.044999823506
|
|
|
|
-0.002229438776 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.016683029937 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.075262436116 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.193768270380 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.177180208030 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.107360625730 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.650662930180 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.597121553540 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
|
|
|
|
261.982334390000 61.306894736000 19.103729887000 6.656772037800 2.395963516100 0.617761616790 0.169933768710 0.041706793676
|
|
|
|
-0.009272992982 0.000000000000 0.000000000000 0.000000000000
|
|
-0.066547669241 0.000000000000 0.000000000000 0.000000000000
|
|
-0.248285959030 0.000000000000 0.000000000000 0.000000000000
|
|
-0.487038474020 0.000000000000 0.000000000000 0.000000000000
|
|
-0.393378503120 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
|
|
|
|
0.550000000000 0.101728537170
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 3 1
|
|
15 10 4 1
|
|
|
|
60700.928103999999 9102.610685400001 2071.416600900000 586.024768210000 190.553950210000 67.630384260000 25.127306905000 112.574630100000 34.795554217000 6.511555621500 3.239903226100 1.547716088100 0.405410301120 0.145506510590 0.050178839540
|
|
|
|
0.000546959442 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004229722456 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021747824159 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085100053589 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.247991284590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.467036404060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364345875500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021670040240 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.093602301760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.260680014220 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.284208943500 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.660364165840 0.000000000000 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
|
|
|
|
564.367160270000 133.426243790000 42.468271189000 15.616527580000 6.109398846900 2.440416019800 0.838822012960 0.312887469000 0.107701090040 0.030359833649
|
|
|
|
0.002479679632 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019677930250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089980008258 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257058805750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435151672920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.348832405950 0.000000000000 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
|
|
|
|
3.756000000000 0.812000000000 0.273000000000 0.081547024970
|
|
|
|
0.200000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.557000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 4 1
|
|
15 10 4 1
|
|
|
|
60700.928103999999 9102.610685400001 2071.416600900000 586.024768210000 190.553950210000 67.630384260000 25.127306905000 112.574630100000 34.795554217000 6.511555621500 3.239903226100 1.547716088100 0.405410301120 0.145506510590 0.050178839540
|
|
|
|
0.000546959442 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004229722456 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021747824159 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.085100053589 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.247991284590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.467036404060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364345875500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021670040240 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.093602301760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.260680014220 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.284208943500 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.660364165840 0.000000000000 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
|
|
|
|
564.367160270000 133.426243790000 42.468271189000 15.616527580000 6.109398846900 2.440416019800 0.838822012960 0.312887469000 0.107701090040 0.030359833649
|
|
|
|
0.002479679632 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019677930250 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089980008258 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257058805750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.435151672920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.348832405950 0.000000000000 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
|
|
|
|
3.756000000000 0.812000000000 0.273000000000 0.081547024970
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.557000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
21 15 5 2 1
|
|
|
|
1273410.902299999958 190697.830069999996 43397.885329999997 12291.809676999999 4009.742082400000 1447.353103000000 564.301029130000 233.745062430000 101.564028140000 45.805907187000 394.272815030000 121.722495910000 46.754125963000 20.923008254000 8.268556780000 3.862934567100 1.779468478100 0.610642601030 0.274122694450 0.113259391070 0.044392624881
|
|
|
|
0.000011767088 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000091478610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000480900786 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002025719359 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007319009641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023300499900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.065386213610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.156144499100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293185637870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.362879142890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018753305081 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.168707266630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638068306530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
2189.893045900000 518.945965920000 168.195601510000 63.745282788000 26.597033077000 11.774251449000 5.353437902400 2.470191180200 82.120288349000 4.952353286900 1.082826202900 0.492712773560 0.204834509420 0.080743615716 0.025661157833
|
|
|
|
0.000239125529 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002077203216 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011242420571 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069933941 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129187786080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269108201670 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378559286200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296921346550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.039420318847 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.640484030900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.159000000000 1.019000000000 0.464000000000 0.194000000000 0.067889829366
|
|
|
|
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
|
|
|
|
0.335000000000 0.869000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.683000000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 7 5 2 1
|
|
21 15 5 2 1
|
|
|
|
1273410.902299999958 190697.830069999996 43397.885329999997 12291.809676999999 4009.742082400000 1447.353103000000 564.301029130000 233.745062430000 101.564028140000 45.805907187000 394.272815030000 121.722495910000 46.754125963000 20.923008254000 8.268556780000 3.862934567100 1.779468478100 0.610642601030 0.274122694450 0.113259391070 0.044392624881
|
|
|
|
0.000011767088 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000091478610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000480900786 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002025719359 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007319009641 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023300499900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.065386213610 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.156144499100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293185637870 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.362879142890 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018753305081 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.168707266630 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.638068306530 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
2189.893045900000 518.945965920000 168.195601510000 63.745282788000 26.597033077000 11.774251449000 5.353437902400 2.470191180200 82.120288349000 4.952353286900 1.082826202900 0.492712773560 0.204834509420 0.080743615716 0.025661157833
|
|
|
|
0.000239125529 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002077203216 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011242420571 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044069933941 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129187786080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269108201670 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.378559286200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.296921346550 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.039420318847 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.640484030900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.159000000000 1.019000000000 0.464000000000 0.194000000000 0.067889829366
|
|
|
|
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
|
|
|
|
0.335000000000 0.869000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.683000000000
|
|
|
|
1.000000000000
|
|
|
|
S:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 2
|
|
3 3
|
|
|
|
1.850000000000 0.403500000000 0.143800000000
|
|
|
|
-0.532433500000 0.000000000000
|
|
1.276380100000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
4.945000000000 0.487000000000 0.137900000000
|
|
|
|
-0.060811600000 0.000000000000
|
|
1.013268600000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 7 5 3
|
|
9 7 5 3
|
|
|
|
227.606460320000 54.508181284000 15.451153681000 7.500705608000 3.636247952700 1.198004292800 0.719901317610 0.392266467060 0.167640887280
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
100.479538740000 15.326806835000 6.817352190300 2.705831927300 1.129997680500 0.706806517660 0.294774533390
|
|
|
|
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
|
|
|
|
26.396605608000 6.331104840700 3.396355544400 0.842734139030 0.327309649130
|
|
|
|
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
|
|
|
|
9.005279725100 3.748865710800 0.804154278000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 5 2
|
|
10 8 7 5 2
|
|
|
|
346.160173320000 118.068769080000 42.578791044000 15.071846966000 8.165998510700 3.928003876900 1.677761748300 0.918200575630 0.449801194310 0.193031326690
|
|
|
|
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
|
|
|
|
115.321614870000 13.254732077000 4.940750943400 3.204935163100 1.128990457000 0.753851331610 0.474157191320 0.251447360380
|
|
|
|
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
|
|
|
|
48.438228356000 13.502099428000 6.457534855100 2.957204276000 1.244739902800 0.603492925060 0.255683500040
|
|
|
|
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
|
|
|
|
11.302730326000 4.950345570700 1.815427928500 1.029009709700 0.489200313990
|
|
|
|
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
|
|
|
|
2.956947455900 0.863838249930
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 9 8 6 3 1
|
|
11 9 8 6 3 1
|
|
|
|
400.115713270000 123.172952440000 38.356308104000 12.500841994000 6.960909685300 4.113047407500 2.221999153300 0.970556338920 0.563400038680 0.375183967620 0.150648944880
|
|
|
|
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
|
|
|
|
180.414472000000 88.518564917000 13.432333757000 5.663550746300 2.932503542600 1.558178559600 0.886196821190 0.494617777040 0.267275331190
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
41.816785927000 16.090062515000 7.472938112800 3.587874904000 1.636336394900 0.944160786320 0.450266148950 0.232136781080
|
|
|
|
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
|
|
|
|
12.276131605000 5.024623740700 2.343299167900 1.264794727200 0.731221918040 0.360860172320
|
|
|
|
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
|
|
|
|
3.463466173500 1.186741300800 0.576559488800
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.017935500300
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 11 9 7 5 3 1
|
|
12 11 9 7 5 3 1
|
|
|
|
1061.140000000000 244.799000000000 98.446100000000 28.010800000000 12.843200000000 6.042910000000 3.136310000000 1.545010000000 0.892243000000 0.571860000000 0.279888000000 0.157649000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
305.733000000000 91.908000000000 32.378100000000 15.525000000000 6.862790000000 3.362740000000 1.559320000000 0.942964000000 0.651606000000 0.416555000000 0.209989000000
|
|
|
|
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
|
|
|
|
95.737500000000 31.280400000000 10.412400000000 5.060970000000 1.908710000000 1.252180000000 0.682681000000 0.362559000000 0.197272000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.275800000000 8.742590000000 4.159680000000 1.753440000000 1.256690000000 0.652248000000 0.352049000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.629410000000 2.415590000000 1.329300000000 0.800123000000 0.397931000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.404060000000 1.377130000000 0.718603000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.217610000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 13 11 9 7 5 3 1
|
|
13 13 11 9 7 5 3 1
|
|
|
|
1932.750000000000 428.217000000000 88.093800000000 40.451900000000 14.975400000000 8.046600000000 3.999540000000 2.284920000000 1.569820000000 0.837407000000 0.462956000000 0.251137000000 0.129512000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
455.575000000000 130.923000000000 48.436300000000 20.182300000000 12.073600000000 5.470820000000 2.998630000000 1.901160000000 1.199920000000 0.798873000000 0.499209000000 0.281967000000 0.160012000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
121.364000000000 39.616700000000 15.352900000000 7.333510000000 3.432320000000 2.088310000000 1.390420000000 0.888460000000 0.555791000000 0.318522000000 0.158559000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
36.049000000000 17.151800000000 7.311270000000 3.439370000000 2.086910000000 1.256720000000 0.764994000000 0.521028000000 0.301348000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
11.000900000000 4.800050000000 2.929440000000 1.702470000000 0.977012000000 0.610242000000 0.356999000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.314400000000 2.877870000000 1.516250000000 0.966878000000 0.546011000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.412580000000 1.573690000000 0.883110000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.391240000000
|
|
|
|
1.000000000000
|
|
|
|
S:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 8 6 4
|
|
10 8 6 4
|
|
|
|
227.606460320000 54.508181284000 15.451153681000 7.500705608000 3.636247952700 1.198004292800 0.719901317610 0.392266467060 0.167640887280 0.069155065300
|
|
|
|
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
|
|
|
|
100.479538740000 15.326806835000 6.817352190300 2.705831927300 1.129997680500 0.706806517660 0.294774533390 0.138460387680
|
|
|
|
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
|
|
|
|
26.396605608000 6.331104840700 3.396355544400 0.842734139030 0.327309649130 0.108003396100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.005279725100 3.748865710800 0.804154278000 0.286903474090
|
|
|
|
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
|
|
|
|
S:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 9 8 6 3
|
|
11 9 8 6 3
|
|
|
|
346.160173320000 118.068769080000 42.578791044000 15.071846966000 8.165998510700 3.928003876900 1.677761748300 0.918200575630 0.449801194310 0.193031326690 0.066586192200
|
|
|
|
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
|
|
|
|
115.321614870000 13.254732077000 4.940750943400 3.204935163100 1.128990457000 0.753851331610 0.474157191320 0.251447360380 0.119465043420
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
48.438228356000 13.502099428000 6.457534855100 2.957204276000 1.244739902800 0.603492925060 0.255683500040 0.096752405000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.302730326000 4.950345570700 1.815427928500 1.029009709700 0.489200313990 0.196550743870
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.956947455900 0.863838249930 0.357743782080
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 7 4 2
|
|
12 10 9 7 4 2
|
|
|
|
400.115713270000 123.172952440000 38.356308104000 12.500841994000 6.960909685300 4.113047407500 2.221999153300 0.970556338920 0.563400038680 0.375183967620 0.150648944880 0.067460366400
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
180.414472000000 88.518564917000 13.432333757000 5.663550746300 2.932503542600 1.558178559600 0.886196821190 0.494617777040 0.267275331190 0.103116505740
|
|
|
|
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
|
|
|
|
41.816785927000 16.090062515000 7.472938112800 3.587874904000 1.636336394900 0.944160786320 0.450266148950 0.232136781080 0.094135084600
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
12.276131605000 5.024623740700 2.343299167900 1.264794727200 0.731221918040 0.360860172320 0.140093685770
|
|
|
|
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
|
|
|
|
3.463466173500 1.186741300800 0.576559488800 0.248701717380
|
|
|
|
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
|
|
|
|
1.017935500300 0.449187982760
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
13 12 10 8 6 4 2
|
|
|
|
1061.140000000000 244.799000000000 98.446100000000 28.010800000000 12.843200000000 6.042910000000 3.136310000000 1.545010000000 0.892243000000 0.571860000000 0.279888000000 0.157649000000 0.065000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
305.733000000000 91.908000000000 32.378100000000 15.525000000000 6.862790000000 3.362740000000 1.559320000000 0.942964000000 0.651606000000 0.416555000000 0.209989000000 0.090000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
95.737500000000 31.280400000000 10.412400000000 5.060970000000 1.908710000000 1.252180000000 0.682681000000 0.362559000000 0.197272000000 0.086077200000
|
|
|
|
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
|
|
|
|
18.275800000000 8.742590000000 4.159680000000 1.753440000000 1.256690000000 0.652248000000 0.352049000000 0.153577000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.629410000000 2.415590000000 1.329300000000 0.800123000000 0.397931000000 0.208446000000
|
|
|
|
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
|
|
|
|
3.404060000000 1.377130000000 0.718603000000 0.349328000000
|
|
|
|
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
|
|
|
|
1.217610000000 0.679532000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
14 14 12 10 8 6 4 2
|
|
14 14 12 10 8 6 4 2
|
|
|
|
1932.750000000000 428.217000000000 88.093800000000 40.451900000000 14.975400000000 8.046600000000 3.999540000000 2.284920000000 1.569820000000 0.837407000000 0.462956000000 0.251137000000 0.129512000000 0.058559000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
455.575000000000 130.923000000000 48.436300000000 20.182300000000 12.073600000000 5.470820000000 2.998630000000 1.901160000000 1.199920000000 0.798873000000 0.499209000000 0.281967000000 0.160012000000 0.090369800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
121.364000000000 39.616700000000 15.352900000000 7.333510000000 3.432320000000 2.088310000000 1.390420000000 0.888460000000 0.555791000000 0.318522000000 0.158559000000 0.078147000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
36.049000000000 17.151800000000 7.311270000000 3.439370000000 2.086910000000 1.256720000000 0.764994000000 0.521028000000 0.301348000000 0.133508000000
|
|
|
|
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
|
|
|
|
11.000900000000 4.800050000000 2.929440000000 1.702470000000 0.977012000000 0.610242000000 0.356999000000 0.176191000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.314400000000 2.877870000000 1.516250000000 0.966878000000 0.546011000000 0.283363000000
|
|
|
|
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
|
|
|
|
3.412580000000 1.573690000000 0.883110000000 0.490215000000
|
|
|
|
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
|
|
|
|
1.391240000000 0.841914000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 6
|
|
13 11 9 6
|
|
|
|
227.606460320000 54.508181284000 15.451153681000 7.500705608000 3.636247952700 1.198004292800 0.719901317610 0.392266467060 0.167640887280 900.735000000000 111.384000000000 29.020900000000 0.069155065331
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
100.479538740000 15.326806835000 6.817352190300 2.705831927300 1.129997680500 0.706806517660 0.294774533390 251.699000000000 45.387400000000 4.294950000000 0.138460387680
|
|
|
|
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
|
|
|
|
26.396605608000 6.331104840700 3.396355544400 0.842734139030 0.327309649130 67.321600000000 12.927400000000 1.691810000000 0.108003396100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
9.005279725100 3.748865710800 0.804154278000 15.667800000000 2.000000000000 0.286903474090
|
|
|
|
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
|
|
|
|
S:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
15 13 11 8 4
|
|
15 13 11 8 4
|
|
|
|
346.160173320000 118.068769080000 42.578791044000 15.071846966000 8.165998510700 3.928003876900 1.677761748300 0.918200575630 0.449801194310 0.193031326690 657.004000000000 188.727000000000 60.922000000000 25.332600000000 0.066586192238
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
115.321614870000 13.254732077000 4.940750943400 3.204935163100 1.128990457000 0.753851331610 0.474157191320 0.251447360380 247.745000000000 54.565800000000 25.847200000000 8.092490000000 0.119465043420
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
48.438228356000 13.502099428000 6.457534855100 2.957204276000 1.244739902800 0.603492925060 0.255683500040 103.662000000000 25.573800000000 4.369930000000 0.096752404967
|
|
|
|
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
|
|
|
|
11.302730326000 4.950345570700 1.815427928500 1.029009709700 0.489200313990 23.103500000000 2.997830000000 0.196550743870
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.956947455900 0.863838249930 7.165180000000 0.357743782080
|
|
|
|
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
|
|
|
|
S:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
16 14 12 10 7 4
|
|
16 14 12 10 7 4
|
|
|
|
400.115713270000 123.172952440000 38.356308104000 12.500841994000 6.960909685300 4.113047407500 2.221999153300 0.970556338920 0.563400038680 0.375183967620 0.150648944880 1200.350000000000 216.830000000000 67.079600000000 21.897200000000 0.067460366397
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
180.414472000000 88.518564917000 13.432333757000 5.663550746300 2.932503542600 1.558178559600 0.886196821190 0.494617777040 0.267275331190 414.136000000000 39.541600000000 22.000000000000 8.722080000000 0.103116505740
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
41.816785927000 16.090062515000 7.472938112800 3.587874904000 1.636336394900 0.944160786320 0.450266148950 0.232136781080 120.211000000000 22.650200000000 2.423010000000 0.094135084627
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.276131605000 5.024623740700 2.343299167900 1.264794727200 0.731221918040 0.360860172320 40.224300000000 7.853850000000 3.431350000000 0.140093685770
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.463466173500 1.186741300800 0.576559488800 21.400700000000 7.204210000000 2.027370000000 0.248701717380
|
|
|
|
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
|
|
|
|
1.017935500300 6.898540000000 3.152990000000 0.449187982760
|
|
|
|
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
|
|
|
|
S:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
17 16 14 11 9 6 4
|
|
17 16 14 11 9 6 4
|
|
|
|
1061.140000000000 244.799000000000 98.446100000000 28.010800000000 12.843200000000 6.042910000000 3.136310000000 1.545010000000 0.892243000000 0.571860000000 0.279888000000 0.157649000000 2900.000000000000 509.672000000000 52.512400000000 8.809670000000 0.065000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
305.733000000000 91.908000000000 32.378100000000 15.525000000000 6.862790000000 3.362740000000 1.559320000000 0.942964000000 0.651606000000 0.416555000000 0.209989000000 1035.400000000000 166.695000000000 54.551000000000 10.322100000000 0.090000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
95.737500000000 31.280400000000 10.412400000000 5.060970000000 1.908710000000 1.252180000000 0.682681000000 0.362559000000 0.197272000000 251.468000000000 54.723900000000 18.047300000000 3.108040000000 0.086077200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
18.275800000000 8.742590000000 4.159680000000 1.753440000000 1.256690000000 0.652248000000 0.352049000000 68.855100000000 30.000000000000 6.030450000000 0.153577000000
|
|
|
|
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
|
|
|
|
5.629410000000 2.415590000000 1.329300000000 0.800123000000 0.397931000000 33.866700000000 18.299200000000 9.419080000000 0.208446000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
3.404060000000 1.377130000000 0.718603000000 25.148900000000 6.837290000000 0.349328000000
|
|
|
|
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
|
|
|
|
1.217610000000 7.092620000000 3.573640000000 0.679532000000
|
|
|
|
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
|
|
|
|
S:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
345.091622530000 117.442279340000 42.003765800000 15.182067850000 8.821721150000 4.685994010000 2.064006260000 0.936032090000 0.389135490000 0.197810820000
|
|
|
|
1.489199370000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175812820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.091693780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
96.683927660000 15.067500800000 7.533750440000 2.625789390000 1.173305640000 0.631251530000 0.324548730000
|
|
|
|
-0.799237930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.543460230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438083680000 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
|
|
|
|
61.878479230000 20.170965230000 6.147862340000 3.238025240000 1.115384700000 0.603366610000 0.242242190000
|
|
|
|
1.071235620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.704224690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.556026820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.125185090000 1.132320610000 0.529339860000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 2.112881300000
|
|
0.000000000000 0.583064010000
|
|
|
|
S:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
345.091622530000 117.442279340000 42.003765800000 15.182067850000 8.821721150000 4.685994010000 2.064006260000 0.936032090000 0.389135490000 0.197810820000
|
|
|
|
1.489199370000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175812820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.091693780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
96.683927660000 15.067500800000 7.533750440000 2.625789390000 1.173305640000 0.631251530000 0.324548730000
|
|
|
|
-0.799237930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.543460230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438083680000 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
|
|
|
|
61.878479230000 20.170965230000 6.147862340000 3.238025240000 1.115384700000 0.603366610000 0.242242190000
|
|
|
|
1.071235620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.704224690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.556026820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.125185090000 1.132320610000 0.529339860000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 2.112881300000
|
|
0.000000000000 0.583064010000
|
|
|
|
S:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 6 5 2
|
|
10 7 7 5 2
|
|
|
|
345.091622530000 117.442279340000 42.003765800000 15.182067850000 8.821721150000 4.685994010000 2.064006260000 0.936032090000 0.389135490000 0.197810820000
|
|
|
|
1.489199370000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175812820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -1.091693780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
96.683927660000 15.067500800000 7.533750440000 2.625789390000 1.173305640000 0.631251530000 0.324548730000
|
|
|
|
-0.799237930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.543460230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.438083680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
61.878479230000 20.170965230000 6.147862340000 3.238025240000 1.115384700000 0.603366610000 0.242242190000
|
|
|
|
1.071235620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.704224690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.556026820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.302730326000 4.950345570700 1.815427928500 1.029009709700 0.489200313990
|
|
|
|
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
|
|
|
|
2.956947455900 0.863838249930
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 8 7 5 2
|
|
11 8 7 5 2
|
|
|
|
345.091622530000 117.442279340000 42.003765800000 15.182067850000 8.821721150000 4.685994010000 2.064006260000 0.936032090000 0.389135490000 0.197810820000 0.100049250000
|
|
|
|
1.489199370000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.175812820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -1.091693780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
96.683927660000 15.067500800000 7.533750440000 2.625789390000 1.173305640000 0.631251530000 0.324548730000 0.151920520000
|
|
|
|
-0.799237930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.543460230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.438083680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
61.878479230000 20.170965230000 6.147862340000 3.238025240000 1.115384700000 0.603366610000 0.242242190000
|
|
|
|
1.071235620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.704224690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.556026820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
11.302730326000 4.950345570700 1.815427928500 1.029009709700 0.489200313990
|
|
|
|
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
|
|
|
|
2.956947455900 0.863838249930
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
816.228000000000 138.981000000000 52.450000000000 26.420900000000 13.701700000000 6.909730000000 3.235090000000 1.713190000000 1.035000000000 0.609319000000 0.301607000000 0.129721000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
252.772000000000 78.102200000000 28.510300000000 15.672000000000 7.334440000000 3.781430000000 1.829180000000 0.884826000000 0.534862000000 0.264969000000
|
|
|
|
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
|
|
|
|
90.396300000000 27.546600000000 9.697720000000 4.949770000000 2.515350000000 1.301380000000 0.768901000000 0.374111000000 0.174905000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
12.276131605000 5.024623740700 2.343299167900 1.264794727200 0.731221918040 0.360860172320
|
|
|
|
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
|
|
|
|
3.463466173500 1.186741300800 0.576559488800
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.017935500300
|
|
|
|
1.000000000000
|
|
|
|
S:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
816.228000000000 138.981000000000 52.450000000000 26.420900000000 13.701700000000 6.909730000000 3.235090000000 1.713190000000 1.035000000000 0.609319000000 0.301607000000 0.129721000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
252.772000000000 78.102200000000 28.510300000000 15.672000000000 7.334440000000 3.781430000000 1.829180000000 0.884826000000 0.534862000000 0.264969000000
|
|
|
|
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
|
|
|
|
90.396300000000 27.546600000000 9.697720000000 4.949770000000 2.515350000000 1.301380000000 0.768901000000 0.374111000000 0.174905000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
12.276131605000 5.024623740700 2.343299167900 1.264794727200 0.731221918040 0.360860172320
|
|
|
|
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
|
|
|
|
3.463466173500 1.186741300800 0.576559488800
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.017935500300
|
|
|
|
1.000000000000
|
|
|
|
S:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 6 6 3
|
|
11 8 8 4
|
|
|
|
345.091622530000 117.442279340000 42.003765800000 15.182067850000 8.821721150000 4.685994010000 2.064006260000 0.936032090000 0.389135490000 0.197810820000 0.085604700000
|
|
|
|
1.489199370000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175812820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.091693780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
96.683927660000 15.067500800000 7.533750440000 2.625789390000 1.173305640000 0.631251530000 0.324548730000 0.124604000000
|
|
|
|
-0.799237930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.543460230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.438083680000 0.000000000000 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
|
|
|
|
61.878479230000 20.170965230000 6.147862340000 3.238025240000 1.115384700000 0.603366610000 0.242242190000 0.117058000000
|
|
|
|
1.071235620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.704224690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.556026820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.125185090000 1.132320610000 0.529339860000 0.237180000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 2.112881300000 0.000000000000
|
|
0.000000000000 0.583064010000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 6 2
|
|
11 8 8 6 2
|
|
|
|
345.091622530000 117.442279340000 42.003765800000 15.182067850000 8.821721150000 4.685994010000 2.064006260000 0.936032090000 0.389135490000 0.197810820000 0.063461900000
|
|
|
|
1.489199370000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175812820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -1.091693780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
96.683927660000 15.067500800000 7.533750440000 2.625789390000 1.173305640000 0.631251530000 0.324548730000 0.011297300000
|
|
|
|
-0.799237930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.543460230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.438083680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
61.878479230000 20.170965230000 6.147862340000 3.238025240000 1.115384700000 0.603366610000 0.242242190000 0.085784100000
|
|
|
|
1.071235620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.704224690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.556026820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
11.302730326000 4.950345570700 1.815427928500 1.029009709700 0.489200313990 0.171249000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.956947455900 0.863838249930
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
12 9 8 6 2
|
|
12 9 8 6 2
|
|
|
|
345.091622530000 117.442279340000 42.003765800000 15.182067850000 8.821721150000 4.685994010000 2.064006260000 0.936032090000 0.389135490000 0.197810820000 0.100049250000 0.063461900000
|
|
|
|
1.489199370000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.175812820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -1.091693780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
96.683927660000 15.067500800000 7.533750440000 2.625789390000 1.173305640000 0.631251530000 0.324548730000 0.151920520000 0.011297300000
|
|
|
|
-0.799237930000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.543460230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.438083680000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 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
|
|
|
|
61.878479230000 20.170965230000 6.147862340000 3.238025240000 1.115384700000 0.603366610000 0.242242190000 0.085784100000
|
|
|
|
1.071235620000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.704224690000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.556026820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.302730326000 4.950345570700 1.815427928500 1.029009709700 0.489200313990 0.171249000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.956947455900 0.863838249930
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 10 7 3 1
|
|
13 11 10 7 3 1
|
|
|
|
816.228000000000 138.981000000000 52.450000000000 26.420900000000 13.701700000000 6.909730000000 3.235090000000 1.713190000000 1.035000000000 0.609319000000 0.301607000000 0.129721000000 0.046813700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
252.772000000000 78.102200000000 28.510300000000 15.672000000000 7.334440000000 3.781430000000 1.829180000000 0.884826000000 0.534862000000 0.264969000000 0.105433000000
|
|
|
|
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
|
|
|
|
90.396300000000 27.546600000000 9.697720000000 4.949770000000 2.515350000000 1.301380000000 0.768901000000 0.374111000000 0.174905000000 0.063410700000
|
|
|
|
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
|
|
|
|
12.276131605000 5.024623740700 2.343299167900 1.264794727200 0.731221918040 0.360860172320 0.135496000000
|
|
|
|
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
|
|
|
|
3.463466173500 1.186741300800 0.576559488800
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.017935500300
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 3
|
|
13 11 9 3
|
|
|
|
6402.458081600000 1704.924940800000 598.090389040000 225.909203640000 94.426261909000 37.222420840000 18.259106532000 8.793785729100 4.461942471700 2.273598770300 0.780753947240 0.481911537630 0.215735550550
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
796.164816180000 226.179282660000 85.598645757000 36.268978384000 16.325207000000 7.614542156800 3.338812995600 1.866522152600 0.940251598370 0.515212557470 0.263183804690
|
|
|
|
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
|
|
|
|
190.556586720000 60.346801430000 25.141967063000 12.146768196000 6.299348813200 3.070610665600 1.291197779800 0.566786028650 0.241924191720
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
3.309613300000 0.395603800315 0.945603800315
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
S:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 3 1
|
|
13 11 9 3 1
|
|
|
|
6402.458081600000 1704.924940800000 598.090389040000 225.909203640000 94.426261909000 37.222420840000 18.259106532000 8.793785729100 4.461942471700 2.273598770300 0.780753947240 0.481911537630 0.215735550550
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
796.164816180000 226.179282660000 85.598645757000 36.268978384000 16.325207000000 7.614542156800 3.338812995600 1.866522152600 0.940251598370 0.515212557470 0.263183804690
|
|
|
|
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
|
|
|
|
190.556586720000 60.346801430000 25.141967063000 12.146768196000 6.299348813200 3.070610665600 1.291197779800 0.566786028650 0.241924191720
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
3.309613300000 0.395603800315 0.945603800315
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.683603800315
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 9 4 2 1
|
|
13 11 9 4 2 1
|
|
|
|
6402.458081600000 1704.924940800000 598.090389040000 225.909203640000 94.426261909000 37.222420840000 18.259106532000 8.793785729100 4.461942471700 2.273598770300 0.780753947240 0.481911537630 0.215735550550
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
796.164816180000 226.179282660000 85.598645757000 36.268978384000 16.325207000000 7.614542156800 3.338812995600 1.866522152600 0.940251598370 0.515212557470 0.263183804690
|
|
|
|
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
|
|
|
|
190.556586720000 60.346801430000 25.141967063000 12.146768196000 6.299348813200 3.070610665600 1.291197779800 0.566786028650 0.241924191720
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
3.309613300000 0.306670000000 0.607670000000 1.353670000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.438670000000 0.972670000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.786670000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 11 9 4 3 2 1
|
|
13 11 9 4 3 2 1
|
|
|
|
6402.458081600000 1704.924940800000 598.090389040000 225.909203640000 94.426261909000 37.222420840000 18.259106532000 8.793785729100 4.461942471700 2.273598770300 0.780753947240 0.481911537630 0.215735550550
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
796.164816180000 226.179282660000 85.598645757000 36.268978384000 16.325207000000 7.614542156800 3.338812995600 1.866522152600 0.940251598370 0.515212557470 0.263183804690
|
|
|
|
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
|
|
|
|
190.556586720000 60.346801430000 25.141967063000 12.146768196000 6.299348813200 3.070610665600 1.291197779800 0.566786028650 0.241924191720
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
0.296505000000 0.603505000000 1.372505000000 3.294505000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.346505000000 0.620505000000 1.187505000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.554505000000 1.162505000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.963505000000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 4 1
|
|
16 12 10 4 1
|
|
|
|
3681.254654600000 1517.457611500000 655.477775700000 296.279921000000 139.893684900000 68.857461400000 35.246371600000 18.710436800000 10.268200700000 5.805248300000 3.368096100000 1.996933300000 1.204507500000 0.735645600000 0.452697800000 0.279284700000
|
|
|
|
0.123417365100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132231655000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.441816062200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.630002280800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.612518274600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
559.068216400000 207.160760300000 80.853768600000 33.136945000000 14.208539100000 6.346623600000 2.938660100000 1.402689800000 0.686009300000 0.341506300000 0.171851800000 0.086792600000
|
|
|
|
0.316786906400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.948496734800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
141.181135800000 46.755847400000 19.311427100000 8.593531800000 3.696440100000 1.715920500000 0.825625600000 0.407891300000 0.204804400000 0.103396100000
|
|
|
|
0.239185184100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.970973968600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
6.440697000000 1.484409800000 0.761973700000 0.306014500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.858801300000
|
|
|
|
1.000000000000
|
|
|
|
S:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 3 1 1
|
|
14 5 5 2 1
|
|
|
|
7399.030314500000 2710.167585900000 1034.327906200000 410.464541100000 168.976250200000 71.968788900000 31.617268300000 14.279683600000 6.606094800000 3.118147700000 1.495403900000 0.725477900000 0.354421600000 0.173552500000
|
|
|
|
0.722793300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.370674500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
4.321750000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
8.762464400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
10.528990900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.083659800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.582120300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 4.492009200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 5.624756700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.233113300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.452740100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.673161700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.401565300000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.061036900000
|
|
|
|
12.699879900000 4.429578400000 1.523288900000 0.519466700000 0.176654700000
|
|
|
|
0.045797100000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.039496800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.035733800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.004085900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.003688000000
|
|
|
|
16.854646100000 5.081046100000 1.510232300000 0.445133100000 0.130836200000
|
|
|
|
0.026323600000 0.000000000000 0.000000000000
|
|
-0.019077300000 0.000000000000 0.000000000000
|
|
0.021366800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021936900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001692500000
|
|
|
|
1.080986000000 0.416147400000
|
|
|
|
1.000000000000
|
|
1.000000000000
|
|
|
|
0.670710000000
|
|
|
|
-0.004436100000
|
|
|
|
S:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
5 5 4 3 1
|
|
5 5 4 3 1
|
|
|
|
8.482869000000 2.638023000000 0.820379000000 0.255123000000 0.087220000000
|
|
|
|
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
|
|
|
|
9.101604000000 2.682351000000 0.790521000000 0.232976000000 0.073815000000
|
|
|
|
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
|
|
|
|
17.402982000000 7.174550000000 0.928523000000 0.300821000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.046678000000 0.834298000000 0.318226000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.746960000000
|
|
|
|
1.000000000000
|
|
|
|
S:aug-cc-pVTZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 2
|
|
4 5 4 3 2
|
|
|
|
7.154448000000 1.705679000000 0.387965000000 0.079949000000
|
|
|
|
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
|
|
|
|
12.343066000000 3.496947000000 1.630397000000 0.539413000000 0.056470000000
|
|
|
|
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
|
|
|
|
19.290141000000 7.371754000000 1.876286000000 0.436522000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.439897000000 0.857298000000 0.372360000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.051297000000 0.487174000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
5 5 4 3 2 1
|
|
5 5 4 3 2 1
|
|
|
|
13.218736000000 2.081610000000 0.979804000000 0.423875000000 0.190611000000
|
|
|
|
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
|
|
|
|
15.751250000000 8.867824000000 1.725148000000 1.128232000000 0.371060000000
|
|
|
|
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
|
|
|
|
26.085061000000 6.805046000000 2.043668000000 0.686671000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.242023000000 0.582314000000 0.223378000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.016802000000 0.455482000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.883301000000
|
|
|
|
1.000000000000
|
|
|
|
S:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
5 5 5 3 3 2 1
|
|
5 5 5 3 3 2 1
|
|
|
|
18.129233000000 6.641617000000 0.823259000000 0.360347000000 0.155161000000
|
|
|
|
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
|
|
|
|
32.811728000000 14.896198000000 2.856051000000 0.725771000000 0.314817000000
|
|
|
|
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
|
|
|
|
34.203609000000 9.756765000000 2.408587000000 0.623460000000 0.292382000000
|
|
|
|
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
|
|
|
|
10.299258000000 4.092681000000 1.626334000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.605512000000 0.693087000000 0.319099000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.396358000000 0.641004000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.967601000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pVDZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 1
|
|
4 4 4 3 1
|
|
|
|
7.502851000000 1.548711000000 0.369497000000 0.076769000000
|
|
|
|
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
|
|
|
|
12.753993000000 1.788232000000 0.296983000000 0.073206000000
|
|
|
|
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
|
|
|
|
17.256273000000 6.723950000000 1.560043000000 0.497802000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.846171000000 0.898348000000 0.361287000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.747869000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pVTZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 2
|
|
4 4 4 3 2
|
|
|
|
1.719153000000 0.425192000000 0.191644000000 0.078139000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.503031000000 1.665023000000 0.365812000000 0.151107000000
|
|
|
|
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
|
|
|
|
38.721167000000 4.533968000000 0.903924000000 0.390793000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.597155000000 1.142230000000 0.415519000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.050928000000 0.500315000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
S:cc-pVQZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 4 4 3 2 1
|
|
4 4 4 3 2 1
|
|
|
|
3.075448000000 0.816057000000 0.362653000000 0.155170000000
|
|
|
|
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
|
|
|
|
21.437497000000 1.665020000000 0.730913000000 0.311959000000
|
|
|
|
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
|
|
|
|
46.873885000000 7.257649000000 2.055201000000 0.763843000000
|
|
|
|
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
|
|
|
|
12.758942000000 1.395006000000 0.410040000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.158028000000 0.519031000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.904416000000
|
|
|
|
1.000000000000
|
|
|
|
S:cc-pVTZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
13 9 8 2
|
|
13 11 9 3
|
|
|
|
9228.690080822100 4387.753718672508 360.006735903338 370.897454379755 128.957741741200 69.152899879633 7.321076577613 13.514260805090 3.081952091174 2.855531097244 0.816958417817 0.622600365711 0.220205634281
|
|
|
|
1.000037015044 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000675307224 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999882184591 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000165824065 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000731180621 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000120020067 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999747981925 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999873358531 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999142080601 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999813366613 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999466520179 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999891578544 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999486740879
|
|
|
|
1899.028635482689 327.701665569895 153.653727982957 44.138288468389 31.704949412853 7.480678435138 2.850847403398 1.677098136853 0.936000643701 0.558971128658 0.192214262562
|
|
|
|
1.000724754673 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999049002646 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000049988020 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000132198447 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999515077760 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000054749367 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.998931866087 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999850062248 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999947419992
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
493.668836132897 133.274905250561 20.684086600231 23.150941275603 6.618196059434 3.309458911486 1.305205928872 1.128943442908 0.173696813043
|
|
|
|
1.000026673132 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999782931846 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 1.000296871147 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999808403005 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000726072274 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000044588443 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.001043827115 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000589323948
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
3.464461021559 0.626322750806 0.951888015424
|
|
|
|
0.999598477052 0.000000000100
|
|
0.000000000100 0.999886484071
|
|
0.000000000100 0.000000000100
|
|
|
|
S:cc-pVQZ-RI-JK-dual
|
|
Csoka's dual auxiliary basis
|
|
|
|
4
|
|
0 1 2 3
|
|
13 10 8 2
|
|
13 11 9 3
|
|
|
|
9883.902668653227 2705.027111180611 790.761433065935 232.111665369311 81.393913968161 29.334391291214 15.577934992528 10.138178337070 4.188425109883 2.252613865883 0.756427191646 0.438617909053 0.225418286912
|
|
|
|
0.999034499782 0.000000000100 0.000000000100 0.000000000100 0.000000000478 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.999230671458 0.000000000100 0.000000000100 0.000000000222 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.998680679563 0.000000000100 0.000000145799 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.001060690688 0.000000000387 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000359749027 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000002129 1.000350141217 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000007631 0.000000000100 1.001050931676 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000001048 0.000000000100 0.000000000100 0.999680352669 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000000 0.000000000100 0.000000000100 0.000000000100 0.999051167297 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000038 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.998821773756 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000005186 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000497246859 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000009556 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000756292700 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000130684 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999448196201
|
|
|
|
883.063406885959 567.903900979132 153.306818755404 100.474750305786 79.245584220864 3.901954172518 2.940043026370 1.800735901086 0.926844310375 0.530466850945 0.267868489962
|
|
|
|
0.999684736421 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000704614746 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999360687125 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 1.000368778209 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000427986275 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999930262760 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000428772367 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000809853436 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000863298135 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999295647794
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
437.921863353656 97.691001871811 99.965277796835 6.911408914917 5.976581178674 2.859481021650 1.309919728020 0.682571606014 0.270626144524
|
|
|
|
1.000336456339 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 1.000618301893 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.999923951825 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.999570881228 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 1.000207405631 0.000000000100 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999778420434 0.000000000100 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.998656458419 0.000000000100
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.999379665754
|
|
0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100 0.000000000100
|
|
|
|
2.681799043001 0.478162428080 0.941096121337
|
|
|
|
0.999773461912 0.000000000100
|
|
0.000000000100 0.999599655679
|
|
0.000000000100 0.000000000100
|
|
|
|
S:LANL2DZ-ECP-10
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 10 LMAX =2
|
|
d-ul
|
|
-10.000000000000 1 532.668522200000
|
|
-85.359384600000 2 108.134224800000
|
|
-30.451329000000 2 24.569766400000
|
|
-10.374588600000 2 7.370243800000
|
|
-0.989929500000 2 2.371256900000
|
|
s-ul
|
|
3.000000000000 0 106.317678100000
|
|
10.628403600000 1 100.824583300000
|
|
223.636046900000 2 53.585847200000
|
|
93.646084500000 2 15.370633200000
|
|
28.760906500000 2 3.177840200000
|
|
p-ul
|
|
5.000000000000 0 101.970918500000
|
|
6.096984200000 1 93.280897300000
|
|
285.442550000000 2 65.143177200000
|
|
147.144841300000 2 24.634744000000
|
|
53.656977800000 2 7.812053500000
|
|
8.924955900000 2 2.311273000000
|
|
*
|
|
|