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https://github.com/cp2k/cp2k.git
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34168 lines
970 KiB
Text
34168 lines
970 KiB
Text
#################################################################################
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# #
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# RI basis sets for RI-MP2, RI-RPA and GW for the use with DZVP-MOLOPT, #
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# TZVP-MOLOPT and TZV2P-MOLOPT basis sets and GTH pseudopotentials. #
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# #
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# RI basis sets generated for single atoms using CP2K RI basis set optimizer #
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# #
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# Contact/Author: Jan Wilhelm, jan.wilhelm@ur.de, generated: 07/2024 #
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# #
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#################################################################################
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# RI basis set for H, GTH-PBE-q1 pseudo, relative accuracy of RI-MP2: 3.5e-03
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H RI_11_2_3_0_0_0_0_0_3.5e-03
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5
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1 0 0 1 1
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0.2540611194 1.0000000000
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2 0 0 1 1
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5.1296571784 1.0000000000
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3 1 1 1 1
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0.1526892794 1.0000000000
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4 1 1 1 1
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0.7736381674 1.0000000000
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5 1 1 1 1
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2.9287743282 1.0000000000
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# RI basis set for H, GTH-PBE-q1 pseudo, relative accuracy of RI-MP2: 4.3e-04
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H RI_18_2_2_2_0_0_0_0_4.3e-04
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6
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1 0 0 1 1
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0.2526640480 1.0000000000
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2 0 0 1 1
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5.0899554453 1.0000000000
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3 1 1 1 1
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0.6235769336 1.0000000000
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4 1 1 1 1
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2.9615217060 1.0000000000
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5 2 2 1 1
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0.2091584695 1.0000000000
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6 2 2 1 1
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0.6610525141 1.0000000000
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# RI basis set for H, GTH-PBE-q1 pseudo, relative accuracy of RI-MP2: 2.7e-05
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H RI_20_3_4_1_0_0_0_0_2.7e-05
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8
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1 0 0 1 1
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0.2878424252 1.0000000000
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2 0 0 1 1
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1.1768818353 1.0000000000
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3 0 0 1 1
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4.2407930630 1.0000000000
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4 1 1 1 1
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0.1230308175 1.0000000000
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5 1 1 1 1
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0.4113106291 1.0000000000
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6 1 1 1 1
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1.0076742868 1.0000000000
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7 1 1 1 1
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2.9744427835 1.0000000000
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8 2 2 1 1
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1.0714693674 1.0000000000
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# RI basis set for H, GTH-PBE-q1 pseudo, relative accuracy of RI-MP2: 2.2e-06
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H RI_31_6_5_2_0_0_0_0_2.2e-06
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13
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1 0 0 1 1
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0.0716751009 1.0000000000
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2 0 0 1 1
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0.2376939705 1.0000000000
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3 0 0 1 1
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0.7100486278 1.0000000000
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4 0 0 1 1
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1.2312042882 1.0000000000
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5 0 0 1 1
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3.4173736989 1.0000000000
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6 0 0 1 1
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17.1903577519 1.0000000000
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7 1 1 1 1
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0.0718511652 1.0000000000
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8 1 1 1 1
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0.1962150748 1.0000000000
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9 1 1 1 1
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0.4878967066 1.0000000000
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10 1 1 1 1
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0.9135788522 1.0000000000
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11 1 1 1 1
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3.0590612119 1.0000000000
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12 2 2 1 1
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1.0067192032 1.0000000000
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13 2 2 1 1
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2.6210027762 1.0000000000
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# RI basis set for H, GTH-PBE-q1 pseudo, relative accuracy of RI-MP2: 9.6e-07
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H RI_41_6_5_4_0_0_0_0_9.6e-07
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15
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1 0 0 1 1
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0.0543979278 1.0000000000
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2 0 0 1 1
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0.2190018458 1.0000000000
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3 0 0 1 1
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0.7515398306 1.0000000000
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4 0 0 1 1
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1.2532469069 1.0000000000
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5 0 0 1 1
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3.2710583124 1.0000000000
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6 0 0 1 1
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18.0915926217 1.0000000000
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7 1 1 1 1
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0.0703590068 1.0000000000
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8 1 1 1 1
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0.3576146264 1.0000000000
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9 1 1 1 1
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1.0250620792 1.0000000000
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10 1 1 1 1
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2.4576184191 1.0000000000
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11 1 1 1 1
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11.2522326990 1.0000000000
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12 2 2 1 1
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0.0862429314 1.0000000000
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13 2 2 1 1
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0.3637379299 1.0000000000
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14 2 2 1 1
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1.0297754118 1.0000000000
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15 2 2 1 1
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3.5317722494 1.0000000000
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# RI basis set for H, GTH-PBE-q1 pseudo, relative accuracy of RI-MP2: 4.6e-07
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H RI_63_7_7_7_0_0_0_0_4.6e-07
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21
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1 0 0 1 1
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0.0542706091 1.0000000000
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2 0 0 1 1
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0.1442413384 1.0000000000
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3 0 0 1 1
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0.3833670580 1.0000000000
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4 0 0 1 1
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1.0189194205 1.0000000000
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5 0 0 1 1
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2.7081011833 1.0000000000
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6 0 0 1 1
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7.1976369136 1.0000000000
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7 0 0 1 1
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19.1300005616 1.0000000000
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8 1 1 1 1
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0.0542706091 1.0000000000
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9 1 1 1 1
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0.1442413385 1.0000000000
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10 1 1 1 1
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0.3833670570 1.0000000000
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11 1 1 1 1
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1.0189194146 1.0000000000
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12 1 1 1 1
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2.7081011672 1.0000000000
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13 1 1 1 1
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7.1976369066 1.0000000000
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14 1 1 1 1
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19.1300005494 1.0000000000
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15 2 2 1 1
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0.0542706091 1.0000000000
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16 2 2 1 1
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0.1442413386 1.0000000000
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17 2 2 1 1
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0.3833670582 1.0000000000
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18 2 2 1 1
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1.0189194221 1.0000000000
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19 2 2 1 1
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2.7081011784 1.0000000000
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20 2 2 1 1
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7.1976369111 1.0000000000
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21 2 2 1 1
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19.1300005602 1.0000000000
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# RI basis set for He, GTH-PBE-q2 pseudo, relative accuracy of RI-MP2: 7.2e-06
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He RI_10_4_2_0_0_0_0_0_7.2e-06
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6
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1 0 0 1 1
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0.5678574713 1.0000000000
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2 0 0 1 1
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1.3416282490 1.0000000000
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3 0 0 1 1
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4.1892529743 1.0000000000
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4 0 0 1 1
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18.1520751049 1.0000000000
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5 1 1 1 1
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1.3736053447 1.0000000000
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6 1 1 1 1
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2.7786868478 1.0000000000
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# RI basis set for He, GTH-PBE-q2 pseudo, relative accuracy of RI-MP2: 8.2e-07
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He RI_12_3_3_0_0_0_0_0_8.2e-07
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6
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1 0 0 1 1
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0.4141319560 1.0000000000
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2 0 0 1 1
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3.1805542637 1.0000000000
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3 0 0 1 1
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11.3461025787 1.0000000000
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4 1 1 1 1
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0.5659118445 1.0000000000
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5 1 1 1 1
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1.4087078288 1.0000000000
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6 1 1 1 1
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4.8786635903 1.0000000000
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# RI basis set for He, GTH-PBE-q2 pseudo, relative accuracy of RI-MP2: 2.0e-07
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He RI_20_3_4_1_0_0_0_0_2.0e-07
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8
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1 0 0 1 1
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0.5305074647 1.0000000000
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2 0 0 1 1
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1.8888564433 1.0000000000
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3 0 0 1 1
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7.8993441756 1.0000000000
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4 1 1 1 1
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0.7556179371 1.0000000000
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5 1 1 1 1
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0.9792417989 1.0000000000
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6 1 1 1 1
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3.2161427658 1.0000000000
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7 1 1 1 1
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17.0789276554 1.0000000000
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8 2 2 1 1
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1.6120767745 1.0000000000
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# RI basis set for He, GTH-PBE-q2 pseudo, relative accuracy of RI-MP2: 5.4e-08
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He RI_26_4_4_2_0_0_0_0_5.4e-08
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10
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1 0 0 1 1
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0.5192316888 1.0000000000
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2 0 0 1 1
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1.7525818129 1.0000000000
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3 0 0 1 1
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5.7009658630 1.0000000000
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4 0 0 1 1
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18.3877416461 1.0000000000
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5 1 1 1 1
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0.5287688102 1.0000000000
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6 1 1 1 1
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1.4765153734 1.0000000000
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7 1 1 1 1
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5.5728436388 1.0000000000
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8 1 1 1 1
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18.3194347733 1.0000000000
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9 2 2 1 1
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0.5839400013 1.0000000000
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10 2 2 1 1
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18.3885955338 1.0000000000
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# RI basis set for He, GTH-PBE-q2 pseudo, relative accuracy of RI-MP2: 2.6e-08
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He RI_35_7_6_2_0_0_0_0_2.6e-08
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15
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1 0 0 1 1
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0.5555563610 1.0000000000
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2 0 0 1 1
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0.9956224195 1.0000000000
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3 0 0 1 1
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1.7842726169 1.0000000000
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4 0 0 1 1
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3.1976266395 1.0000000000
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5 0 0 1 1
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5.7305234799 1.0000000000
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6 0 0 1 1
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10.2697728835 1.0000000000
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7 0 0 1 1
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18.4046423418 1.0000000000
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8 1 1 1 1
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0.5555563610 1.0000000000
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9 1 1 1 1
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1.1188399781 1.0000000000
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10 1 1 1 1
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2.2532419472 1.0000000000
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11 1 1 1 1
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4.5378243284 1.0000000000
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12 1 1 1 1
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9.1387654404 1.0000000000
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13 1 1 1 1
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18.4046423417 1.0000000000
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14 2 2 1 1
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0.5555563632 1.0000000000
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15 2 2 1 1
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18.4046423406 1.0000000000
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# RI basis set for He, GTH-PBE-q2 pseudo, relative accuracy of RI-MP2: 1.2e-08
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He RI_48_7_7_4_0_0_0_0_1.2e-08
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18
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1 0 0 1 1
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0.5555563610 1.0000000000
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2 0 0 1 1
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0.9956224195 1.0000000000
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3 0 0 1 1
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1.7842726169 1.0000000000
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4 0 0 1 1
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3.1976266395 1.0000000000
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5 0 0 1 1
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5.7305234799 1.0000000000
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6 0 0 1 1
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10.2697728835 1.0000000000
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7 0 0 1 1
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18.4046423417 1.0000000000
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8 1 1 1 1
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0.5555563610 1.0000000000
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9 1 1 1 1
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0.9956224195 1.0000000000
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10 1 1 1 1
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1.7842726169 1.0000000000
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11 1 1 1 1
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3.1976266395 1.0000000000
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12 1 1 1 1
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5.7305234799 1.0000000000
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13 1 1 1 1
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10.2697728835 1.0000000000
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14 1 1 1 1
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18.4046423417 1.0000000000
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15 2 2 1 1
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0.5555563611 1.0000000000
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16 2 2 1 1
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1.7842726168 1.0000000000
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17 2 2 1 1
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5.7305234798 1.0000000000
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18 2 2 1 1
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18.4046423417 1.0000000000
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# RI basis set for Li, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.5e-03
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Li RI_24_0_1_1_1_1_0_0_1.5e-03
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3
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1 0 0 1 1
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1.0812008044 1.0000000000
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2 0 0 1 1
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14.6800364669 1.0000000000
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3 1 1 1 1
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2.0462952643 1.0000000000
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# RI basis set for Be, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 8.7e-03
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Be RI_20_3_4_1_0_0_0_0_8.7e-03
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8
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1 0 0 1 1
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1.2149704045 1.0000000000
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2 0 0 1 1
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3.3022344982 1.0000000000
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3 0 0 1 1
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15.0325715211 1.0000000000
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4 1 1 1 1
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0.1754155347 1.0000000000
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5 1 1 1 1
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0.5943563049 1.0000000000
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6 1 1 1 1
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4.3877532901 1.0000000000
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7 1 1 1 1
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24.5049315418 1.0000000000
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8 2 2 1 1
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12.5321889182 1.0000000000
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# RI basis set for Be, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.7e-05
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Be RI_20_6_3_1_0_0_0_0_4.7e-05
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10
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1 0 0 1 1
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0.1744390565 1.0000000000
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2 0 0 1 1
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0.4655295363 1.0000000000
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3 0 0 1 1
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1.2749316981 1.0000000000
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4 0 0 1 1
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3.4575274121 1.0000000000
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5 0 0 1 1
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9.2646259349 1.0000000000
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6 0 0 1 1
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24.6953952021 1.0000000000
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7 1 1 1 1
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0.2417650657 1.0000000000
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8 1 1 1 1
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0.5327756675 1.0000000000
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9 1 1 1 1
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4.9290954614 1.0000000000
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10 2 2 1 1
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12.5321887624 1.0000000000
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# RI basis set for Be, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.3e-07
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Be RI_21_6_5_0_0_0_0_0_1.3e-07
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11
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1 0 0 1 1
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0.1474445936 1.0000000000
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2 0 0 1 1
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0.3494834902 1.0000000000
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3 0 0 1 1
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0.8675713480 1.0000000000
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4 0 0 1 1
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2.5270678696 1.0000000000
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5 0 0 1 1
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6.4913492702 1.0000000000
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6 0 0 1 1
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16.6425845671 1.0000000000
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7 1 1 1 1
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0.1756052664 1.0000000000
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8 1 1 1 1
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|
0.4959136330 1.0000000000
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9 1 1 1 1
|
|
1.4305936629 1.0000000000
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10 1 1 1 1
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4.4217788882 1.0000000000
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11 1 1 1 1
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|
25.3375142349 1.0000000000
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# RI basis set for B, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 2.3e-02
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B RI_20_2_2_1_1_0_0_0_2.3e-02
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|
6
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1 0 0 1 1
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|
1.9473082380 1.0000000000
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2 0 0 1 1
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|
4.7120534276 1.0000000000
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3 1 1 1 1
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0.4842896176 1.0000000000
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4 1 1 1 1
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1.0711560416 1.0000000000
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5 2 2 1 1
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|
0.6869906531 1.0000000000
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6 3 3 1 1
|
|
4.6187985737 1.0000000000
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# RI basis set for B, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 2.7e-03
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B RI_20_4_2_2_0_0_0_0_2.7e-03
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8
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1 0 0 1 1
|
|
0.1844275978 1.0000000000
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2 0 0 1 1
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|
0.9122546934 1.0000000000
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3 0 0 1 1
|
|
2.5400667191 1.0000000000
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4 0 0 1 1
|
|
5.4424938444 1.0000000000
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|
5 1 1 1 1
|
|
0.3750836485 1.0000000000
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6 1 1 1 1
|
|
0.7501148792 1.0000000000
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7 2 2 1 1
|
|
0.3693129062 1.0000000000
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|
8 2 2 1 1
|
|
0.9334650720 1.0000000000
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|
|
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# RI basis set for B, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 3.1e-05
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|
B RI_22_3_3_2_0_0_0_0_3.1e-05
|
|
8
|
|
1 0 0 1 1
|
|
0.1789978749 1.0000000000
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2 0 0 1 1
|
|
0.8695482517 1.0000000000
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3 0 0 1 1
|
|
1.4424386904 1.0000000000
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4 1 1 1 1
|
|
0.2358953338 1.0000000000
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5 1 1 1 1
|
|
0.4866195809 1.0000000000
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6 1 1 1 1
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|
1.1451519645 1.0000000000
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7 2 2 1 1
|
|
0.2584307677 1.0000000000
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8 2 2 1 1
|
|
0.8545408464 1.0000000000
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|
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# RI basis set for B, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 5.6e-06
|
|
B RI_29_3_3_2_1_0_0_0_5.6e-06
|
|
9
|
|
1 0 0 1 1
|
|
0.1841747125 1.0000000000
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2 0 0 1 1
|
|
0.9070620798 1.0000000000
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3 0 0 1 1
|
|
1.3371688987 1.0000000000
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4 1 1 1 1
|
|
0.2566245294 1.0000000000
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5 1 1 1 1
|
|
0.5254277998 1.0000000000
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6 1 1 1 1
|
|
1.0764774843 1.0000000000
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7 2 2 1 1
|
|
0.2651056737 1.0000000000
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8 2 2 1 1
|
|
0.8463255599 1.0000000000
|
|
9 3 3 1 1
|
|
0.6397151952 1.0000000000
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|
|
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# RI basis set for B, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 2.2e-06
|
|
B RI_43_5_3_3_2_0_0_0_2.2e-06
|
|
13
|
|
1 0 0 1 1
|
|
0.1874604527 1.0000000000
|
|
2 0 0 1 1
|
|
0.4430263254 1.0000000000
|
|
3 0 0 1 1
|
|
1.0966038156 1.0000000000
|
|
4 0 0 1 1
|
|
2.4025862686 1.0000000000
|
|
5 0 0 1 1
|
|
5.0685330387 1.0000000000
|
|
6 1 1 1 1
|
|
0.2231671762 1.0000000000
|
|
7 1 1 1 1
|
|
0.5320362300 1.0000000000
|
|
8 1 1 1 1
|
|
1.1448607527 1.0000000000
|
|
9 2 2 1 1
|
|
0.2517498782 1.0000000000
|
|
10 2 2 1 1
|
|
0.8097701046 1.0000000000
|
|
11 2 2 1 1
|
|
3.9753791556 1.0000000000
|
|
12 3 3 1 1
|
|
0.1851030154 1.0000000000
|
|
13 3 3 1 1
|
|
1.0709568969 1.0000000000
|
|
|
|
# RI basis set for B, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.1e-06
|
|
B RI_45_4_4_3_2_0_0_0_1.1e-06
|
|
13
|
|
1 0 0 1 1
|
|
0.1810677890 1.0000000000
|
|
2 0 0 1 1
|
|
0.7425143268 1.0000000000
|
|
3 0 0 1 1
|
|
2.1859279391 1.0000000000
|
|
4 0 0 1 1
|
|
4.4893288966 1.0000000000
|
|
5 1 1 1 1
|
|
0.2193168860 1.0000000000
|
|
6 1 1 1 1
|
|
0.5629330726 1.0000000000
|
|
7 1 1 1 1
|
|
1.1478209872 1.0000000000
|
|
8 1 1 1 1
|
|
3.8963948884 1.0000000000
|
|
9 2 2 1 1
|
|
0.2508719831 1.0000000000
|
|
10 2 2 1 1
|
|
0.7814805727 1.0000000000
|
|
11 2 2 1 1
|
|
3.0617582595 1.0000000000
|
|
12 3 3 1 1
|
|
0.4525870874 1.0000000000
|
|
13 3 3 1 1
|
|
1.1789276097 1.0000000000
|
|
|
|
# RI basis set for B, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 3.8e-07
|
|
B RI_50_6_5_3_2_0_0_0_3.8e-07
|
|
16
|
|
1 0 0 1 1
|
|
0.2175447948 1.0000000000
|
|
2 0 0 1 1
|
|
0.4376591575 1.0000000000
|
|
3 0 0 1 1
|
|
0.8396491704 1.0000000000
|
|
4 0 0 1 1
|
|
1.5259879096 1.0000000000
|
|
5 0 0 1 1
|
|
2.7763973043 1.0000000000
|
|
6 0 0 1 1
|
|
5.0758840541 1.0000000000
|
|
7 1 1 1 1
|
|
0.2200786042 1.0000000000
|
|
8 1 1 1 1
|
|
0.5355497888 1.0000000000
|
|
9 1 1 1 1
|
|
1.0744555622 1.0000000000
|
|
10 1 1 1 1
|
|
2.2917166717 1.0000000000
|
|
11 1 1 1 1
|
|
4.9570025650 1.0000000000
|
|
12 2 2 1 1
|
|
0.2487169281 1.0000000000
|
|
13 2 2 1 1
|
|
0.7429758689 1.0000000000
|
|
14 2 2 1 1
|
|
2.2419620563 1.0000000000
|
|
15 3 3 1 1
|
|
0.2447762212 1.0000000000
|
|
16 3 3 1 1
|
|
1.1836941734 1.0000000000
|
|
|
|
# RI basis set for B, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.9e-07
|
|
B RI_66_5_5_5_3_0_0_0_1.9e-07
|
|
18
|
|
1 0 0 1 1
|
|
0.2247680592 1.0000000000
|
|
2 0 0 1 1
|
|
0.5034007445 1.0000000000
|
|
3 0 0 1 1
|
|
1.1256313379 1.0000000000
|
|
4 0 0 1 1
|
|
2.4072132014 1.0000000000
|
|
5 0 0 1 1
|
|
5.0827206982 1.0000000000
|
|
6 1 1 1 1
|
|
0.2281547447 1.0000000000
|
|
7 1 1 1 1
|
|
0.5128818738 1.0000000000
|
|
8 1 1 1 1
|
|
1.1219422788 1.0000000000
|
|
9 1 1 1 1
|
|
2.3991119894 1.0000000000
|
|
10 1 1 1 1
|
|
5.0840191078 1.0000000000
|
|
11 2 2 1 1
|
|
0.2549235273 1.0000000000
|
|
12 2 2 1 1
|
|
0.5386055860 1.0000000000
|
|
13 2 2 1 1
|
|
1.1374481526 1.0000000000
|
|
14 2 2 1 1
|
|
2.4054960681 1.0000000000
|
|
15 2 2 1 1
|
|
5.0892212383 1.0000000000
|
|
16 3 3 1 1
|
|
0.2638960135 1.0000000000
|
|
17 3 3 1 1
|
|
1.1269293139 1.0000000000
|
|
18 3 3 1 1
|
|
5.0895328739 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.6e-02
|
|
C RI_20_2_2_1_1_0_0_0_1.6e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.1112097391 1.0000000000
|
|
2 0 0 1 1
|
|
0.8803502122 1.0000000000
|
|
3 1 1 1 1
|
|
0.2913746902 1.0000000000
|
|
4 1 1 1 1
|
|
1.1434246363 1.0000000000
|
|
5 2 2 1 1
|
|
1.3146772503 1.0000000000
|
|
6 3 3 1 1
|
|
1.2377104685 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 7.7e-03
|
|
C RI_22_3_3_2_0_0_0_0_7.7e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1962480676 1.0000000000
|
|
2 0 0 1 1
|
|
1.2986700200 1.0000000000
|
|
3 0 0 1 1
|
|
6.0043891688 1.0000000000
|
|
4 1 1 1 1
|
|
0.1492775950 1.0000000000
|
|
5 1 1 1 1
|
|
0.5637170432 1.0000000000
|
|
6 1 1 1 1
|
|
1.9602749340 1.0000000000
|
|
7 2 2 1 1
|
|
0.6530343253 1.0000000000
|
|
8 2 2 1 1
|
|
1.7200932183 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.7e-03
|
|
C RI_26_3_2_2_1_0_0_0_2.7e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1301262172 1.0000000000
|
|
2 0 0 1 1
|
|
1.4972296165 1.0000000000
|
|
3 0 0 1 1
|
|
4.6856836655 1.0000000000
|
|
4 1 1 1 1
|
|
0.5796628691 1.0000000000
|
|
5 1 1 1 1
|
|
1.2085632355 1.0000000000
|
|
6 2 2 1 1
|
|
0.6699008559 1.0000000000
|
|
7 2 2 1 1
|
|
1.6686104518 1.0000000000
|
|
8 3 3 1 1
|
|
1.1572914284 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.3e-03
|
|
C RI_34_4_2_2_2_0_0_0_1.3e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.1012387327 1.0000000000
|
|
2 0 0 1 1
|
|
0.4014658178 1.0000000000
|
|
3 0 0 1 1
|
|
0.9307153426 1.0000000000
|
|
4 0 0 1 1
|
|
6.2674326305 1.0000000000
|
|
5 1 1 1 1
|
|
0.6737661652 1.0000000000
|
|
6 1 1 1 1
|
|
1.3562129848 1.0000000000
|
|
7 2 2 1 1
|
|
0.7361072479 1.0000000000
|
|
8 2 2 1 1
|
|
1.7929936013 1.0000000000
|
|
9 3 3 1 1
|
|
0.2386957065 1.0000000000
|
|
10 3 3 1 1
|
|
1.3243486821 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.0e-04
|
|
C RI_35_4_3_3_1_0_0_0_4.0e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.1374124745 1.0000000000
|
|
2 0 0 1 1
|
|
0.3791902848 1.0000000000
|
|
3 0 0 1 1
|
|
0.8969067607 1.0000000000
|
|
4 0 0 1 1
|
|
3.3630041168 1.0000000000
|
|
5 1 1 1 1
|
|
0.3293873554 1.0000000000
|
|
6 1 1 1 1
|
|
0.8800252609 1.0000000000
|
|
7 1 1 1 1
|
|
2.1587173533 1.0000000000
|
|
8 2 2 1 1
|
|
0.1288891970 1.0000000000
|
|
9 2 2 1 1
|
|
0.7650988249 1.0000000000
|
|
10 2 2 1 1
|
|
2.0787097828 1.0000000000
|
|
11 3 3 1 1
|
|
1.2287391689 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.5e-04
|
|
C RI_44_3_4_3_2_0_0_0_1.5e-04
|
|
12
|
|
1 0 0 1 1
|
|
0.2917368444 1.0000000000
|
|
2 0 0 1 1
|
|
0.8619555583 1.0000000000
|
|
3 0 0 1 1
|
|
2.0058669808 1.0000000000
|
|
4 1 1 1 1
|
|
0.1374726932 1.0000000000
|
|
5 1 1 1 1
|
|
0.2784847480 1.0000000000
|
|
6 1 1 1 1
|
|
0.9596698290 1.0000000000
|
|
7 1 1 1 1
|
|
2.1013383215 1.0000000000
|
|
8 2 2 1 1
|
|
0.1832393209 1.0000000000
|
|
9 2 2 1 1
|
|
0.8252250210 1.0000000000
|
|
10 2 2 1 1
|
|
1.7007550180 1.0000000000
|
|
11 3 3 1 1
|
|
0.4521596922 1.0000000000
|
|
12 3 3 1 1
|
|
1.9573940287 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.2e-05
|
|
C RI_50_5_3_3_3_0_0_0_4.2e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.0999493149 1.0000000000
|
|
2 0 0 1 1
|
|
0.2895311275 1.0000000000
|
|
3 0 0 1 1
|
|
0.8228644139 1.0000000000
|
|
4 0 0 1 1
|
|
3.9005914553 1.0000000000
|
|
5 0 0 1 1
|
|
11.0796655541 1.0000000000
|
|
6 1 1 1 1
|
|
0.3992111575 1.0000000000
|
|
7 1 1 1 1
|
|
0.8953975425 1.0000000000
|
|
8 1 1 1 1
|
|
1.7582239626 1.0000000000
|
|
9 2 2 1 1
|
|
0.1591180695 1.0000000000
|
|
10 2 2 1 1
|
|
0.8093577088 1.0000000000
|
|
11 2 2 1 1
|
|
1.8800816246 1.0000000000
|
|
12 3 3 1 1
|
|
0.0765035367 1.0000000000
|
|
13 3 3 1 1
|
|
0.6250252850 1.0000000000
|
|
14 3 3 1 1
|
|
2.1965601600 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.7e-05
|
|
C RI_51_5_4_4_2_0_0_0_1.7e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.0946138955 1.0000000000
|
|
2 0 0 1 1
|
|
0.3284924363 1.0000000000
|
|
3 0 0 1 1
|
|
0.7907792979 1.0000000000
|
|
4 0 0 1 1
|
|
2.0489081183 1.0000000000
|
|
5 0 0 1 1
|
|
8.0720465064 1.0000000000
|
|
6 1 1 1 1
|
|
0.1254014611 1.0000000000
|
|
7 1 1 1 1
|
|
0.2969171112 1.0000000000
|
|
8 1 1 1 1
|
|
1.0135438246 1.0000000000
|
|
9 1 1 1 1
|
|
1.6793737020 1.0000000000
|
|
10 2 2 1 1
|
|
0.1670589841 1.0000000000
|
|
11 2 2 1 1
|
|
0.5653178142 1.0000000000
|
|
12 2 2 1 1
|
|
1.2381657998 1.0000000000
|
|
13 2 2 1 1
|
|
2.2699764382 1.0000000000
|
|
14 3 3 1 1
|
|
0.6446191454 1.0000000000
|
|
15 3 3 1 1
|
|
2.2184407838 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 7.3e-06
|
|
C RI_56_7_5_4_2_0_0_0_7.3e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.0748041210 1.0000000000
|
|
2 0 0 1 1
|
|
0.1681094708 1.0000000000
|
|
3 0 0 1 1
|
|
0.3796007995 1.0000000000
|
|
4 0 0 1 1
|
|
0.8902596787 1.0000000000
|
|
5 0 0 1 1
|
|
2.0620256946 1.0000000000
|
|
6 0 0 1 1
|
|
4.5607981882 1.0000000000
|
|
7 0 0 1 1
|
|
10.2189997411 1.0000000000
|
|
8 1 1 1 1
|
|
0.0898343705 1.0000000000
|
|
9 1 1 1 1
|
|
0.3697082807 1.0000000000
|
|
10 1 1 1 1
|
|
0.9830967320 1.0000000000
|
|
11 1 1 1 1
|
|
1.6097137677 1.0000000000
|
|
12 1 1 1 1
|
|
6.8680634572 1.0000000000
|
|
13 2 2 1 1
|
|
0.1636318609 1.0000000000
|
|
14 2 2 1 1
|
|
0.5605118551 1.0000000000
|
|
15 2 2 1 1
|
|
1.1649540423 1.0000000000
|
|
16 2 2 1 1
|
|
2.3186617655 1.0000000000
|
|
17 3 3 1 1
|
|
0.6783339953 1.0000000000
|
|
18 3 3 1 1
|
|
2.4170917639 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.0e-06
|
|
C RI_68_7_5_5_3_0_0_0_2.0e-06
|
|
20
|
|
1 0 0 1 1
|
|
0.0757408463 1.0000000000
|
|
2 0 0 1 1
|
|
0.1719004447 1.0000000000
|
|
3 0 0 1 1
|
|
0.3884589501 1.0000000000
|
|
4 0 0 1 1
|
|
0.8783681641 1.0000000000
|
|
5 0 0 1 1
|
|
1.9925527504 1.0000000000
|
|
6 0 0 1 1
|
|
4.5072428735 1.0000000000
|
|
7 0 0 1 1
|
|
10.2098853960 1.0000000000
|
|
8 1 1 1 1
|
|
0.0815682448 1.0000000000
|
|
9 1 1 1 1
|
|
0.3508830182 1.0000000000
|
|
10 1 1 1 1
|
|
0.9748118445 1.0000000000
|
|
11 1 1 1 1
|
|
1.6546749031 1.0000000000
|
|
12 1 1 1 1
|
|
7.9684715625 1.0000000000
|
|
13 2 2 1 1
|
|
0.0783778928 1.0000000000
|
|
14 2 2 1 1
|
|
0.2906663458 1.0000000000
|
|
15 2 2 1 1
|
|
0.8057423025 1.0000000000
|
|
16 2 2 1 1
|
|
1.7830473427 1.0000000000
|
|
17 2 2 1 1
|
|
7.8569013718 1.0000000000
|
|
18 3 3 1 1
|
|
0.0878452488 1.0000000000
|
|
19 3 3 1 1
|
|
0.6807789435 1.0000000000
|
|
20 3 3 1 1
|
|
2.3652343034 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 8.0e-07
|
|
C RI_71_7_6_5_3_0_0_0_8.0e-07
|
|
21
|
|
1 0 0 1 1
|
|
0.0763850425 1.0000000000
|
|
2 0 0 1 1
|
|
0.1754175259 1.0000000000
|
|
3 0 0 1 1
|
|
0.4019271510 1.0000000000
|
|
4 0 0 1 1
|
|
0.8977973426 1.0000000000
|
|
5 0 0 1 1
|
|
1.9768144651 1.0000000000
|
|
6 0 0 1 1
|
|
4.4339307343 1.0000000000
|
|
7 0 0 1 1
|
|
10.1193394136 1.0000000000
|
|
8 1 1 1 1
|
|
0.1030291454 1.0000000000
|
|
9 1 1 1 1
|
|
0.2835783053 1.0000000000
|
|
10 1 1 1 1
|
|
0.7050434674 1.0000000000
|
|
11 1 1 1 1
|
|
1.0243828815 1.0000000000
|
|
12 1 1 1 1
|
|
2.0949532003 1.0000000000
|
|
13 1 1 1 1
|
|
6.4868842952 1.0000000000
|
|
14 2 2 1 1
|
|
0.0977955981 1.0000000000
|
|
15 2 2 1 1
|
|
0.2824519535 1.0000000000
|
|
16 2 2 1 1
|
|
0.7449989025 1.0000000000
|
|
17 2 2 1 1
|
|
1.5601890184 1.0000000000
|
|
18 2 2 1 1
|
|
4.6839391159 1.0000000000
|
|
19 3 3 1 1
|
|
0.1451736040 1.0000000000
|
|
20 3 3 1 1
|
|
0.8897848106 1.0000000000
|
|
21 3 3 1 1
|
|
2.5485803779 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 3.8e-07
|
|
C RI_88_5_6_6_5_0_0_0_3.8e-07
|
|
22
|
|
1 0 0 1 1
|
|
0.1601152793 1.0000000000
|
|
2 0 0 1 1
|
|
0.3769308039 1.0000000000
|
|
3 0 0 1 1
|
|
0.8438283639 1.0000000000
|
|
4 0 0 1 1
|
|
1.7021344009 1.0000000000
|
|
5 0 0 1 1
|
|
3.0618793697 1.0000000000
|
|
6 1 1 1 1
|
|
0.0904691845 1.0000000000
|
|
7 1 1 1 1
|
|
0.2661170385 1.0000000000
|
|
8 1 1 1 1
|
|
0.6658629187 1.0000000000
|
|
9 1 1 1 1
|
|
0.9930414373 1.0000000000
|
|
10 1 1 1 1
|
|
2.4214855386 1.0000000000
|
|
11 1 1 1 1
|
|
9.3606253950 1.0000000000
|
|
12 2 2 1 1
|
|
0.0870134114 1.0000000000
|
|
13 2 2 1 1
|
|
0.2750296749 1.0000000000
|
|
14 2 2 1 1
|
|
0.7383941732 1.0000000000
|
|
15 2 2 1 1
|
|
1.7907719235 1.0000000000
|
|
16 2 2 1 1
|
|
3.2926321053 1.0000000000
|
|
17 2 2 1 1
|
|
9.7489807773 1.0000000000
|
|
18 3 3 1 1
|
|
0.0737647294 1.0000000000
|
|
19 3 3 1 1
|
|
0.2474137137 1.0000000000
|
|
20 3 3 1 1
|
|
0.8339258949 1.0000000000
|
|
21 3 3 1 1
|
|
2.1497953937 1.0000000000
|
|
22 3 3 1 1
|
|
9.5304211306 1.0000000000
|
|
|
|
# RI basis set for C, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.8e-07
|
|
C RI_120_7_8_8_7_0_0_0_1.8e-07
|
|
30
|
|
1 0 0 1 1
|
|
0.0757168827 1.0000000000
|
|
2 0 0 1 1
|
|
0.1714917096 1.0000000000
|
|
3 0 0 1 1
|
|
0.3884127979 1.0000000000
|
|
4 0 0 1 1
|
|
0.8797189160 1.0000000000
|
|
5 0 0 1 1
|
|
1.9924816629 1.0000000000
|
|
6 0 0 1 1
|
|
4.5127859874 1.0000000000
|
|
7 0 0 1 1
|
|
10.2210412730 1.0000000000
|
|
8 1 1 1 1
|
|
0.0757168825 1.0000000000
|
|
9 1 1 1 1
|
|
0.1525884430 1.0000000000
|
|
10 1 1 1 1
|
|
0.3075038505 1.0000000000
|
|
11 1 1 1 1
|
|
0.6196971161 1.0000000000
|
|
12 1 1 1 1
|
|
1.2488445755 1.0000000000
|
|
13 1 1 1 1
|
|
2.5167339551 1.0000000000
|
|
14 1 1 1 1
|
|
5.0718479522 1.0000000000
|
|
15 1 1 1 1
|
|
10.2210412795 1.0000000000
|
|
16 2 2 1 1
|
|
0.0757168825 1.0000000000
|
|
17 2 2 1 1
|
|
0.1525884429 1.0000000000
|
|
18 2 2 1 1
|
|
0.3075038505 1.0000000000
|
|
19 2 2 1 1
|
|
0.6196971164 1.0000000000
|
|
20 2 2 1 1
|
|
1.2488445763 1.0000000000
|
|
21 2 2 1 1
|
|
2.5167339550 1.0000000000
|
|
22 2 2 1 1
|
|
5.0718479515 1.0000000000
|
|
23 2 2 1 1
|
|
10.2210412798 1.0000000000
|
|
24 3 3 1 1
|
|
0.0757168825 1.0000000000
|
|
25 3 3 1 1
|
|
0.1714917087 1.0000000000
|
|
26 3 3 1 1
|
|
0.3884127971 1.0000000000
|
|
27 3 3 1 1
|
|
0.8797189207 1.0000000000
|
|
28 3 3 1 1
|
|
1.9924816742 1.0000000000
|
|
29 3 3 1 1
|
|
4.5127859995 1.0000000000
|
|
30 3 3 1 1
|
|
10.2210412788 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.4e-02
|
|
N RI_20_2_2_1_1_0_0_0_1.4e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.1728632449 1.0000000000
|
|
2 0 0 1 1
|
|
1.0482439404 1.0000000000
|
|
3 1 1 1 1
|
|
0.3092532098 1.0000000000
|
|
4 1 1 1 1
|
|
1.3078485988 1.0000000000
|
|
5 2 2 1 1
|
|
1.5730119692 1.0000000000
|
|
6 3 3 1 1
|
|
1.8761909056 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.4e-03
|
|
N RI_26_3_2_2_1_0_0_0_2.4e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1691758401 1.0000000000
|
|
2 0 0 1 1
|
|
1.9898955881 1.0000000000
|
|
3 0 0 1 1
|
|
4.5877162808 1.0000000000
|
|
4 1 1 1 1
|
|
0.6501037205 1.0000000000
|
|
5 1 1 1 1
|
|
1.4719910164 1.0000000000
|
|
6 2 2 1 1
|
|
0.6513594761 1.0000000000
|
|
7 2 2 1 1
|
|
1.9136911740 1.0000000000
|
|
8 3 3 1 1
|
|
1.5746400017 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 9.6e-04
|
|
N RI_30_4_3_2_1_0_0_0_9.6e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.1269122305 1.0000000000
|
|
2 0 0 1 1
|
|
0.3159431178 1.0000000000
|
|
3 0 0 1 1
|
|
1.1886978283 1.0000000000
|
|
4 0 0 1 1
|
|
12.6586239354 1.0000000000
|
|
5 1 1 1 1
|
|
0.1897101939 1.0000000000
|
|
6 1 1 1 1
|
|
0.7318506665 1.0000000000
|
|
7 1 1 1 1
|
|
2.5779581197 1.0000000000
|
|
8 2 2 1 1
|
|
0.7970512661 1.0000000000
|
|
9 2 2 1 1
|
|
2.0438397612 1.0000000000
|
|
10 3 3 1 1
|
|
1.3709306443 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 7.4e-05
|
|
N RI_45_4_4_3_2_0_0_0_7.4e-05
|
|
13
|
|
1 0 0 1 1
|
|
0.1753012235 1.0000000000
|
|
2 0 0 1 1
|
|
0.6492235144 1.0000000000
|
|
3 0 0 1 1
|
|
1.7912301978 1.0000000000
|
|
4 0 0 1 1
|
|
6.7005850332 1.0000000000
|
|
5 1 1 1 1
|
|
0.1773426974 1.0000000000
|
|
6 1 1 1 1
|
|
0.7341668204 1.0000000000
|
|
7 1 1 1 1
|
|
1.8010365891 1.0000000000
|
|
8 1 1 1 1
|
|
7.5383594323 1.0000000000
|
|
9 2 2 1 1
|
|
0.2055694415 1.0000000000
|
|
10 2 2 1 1
|
|
1.1706764309 1.0000000000
|
|
11 2 2 1 1
|
|
2.3318323157 1.0000000000
|
|
12 3 3 1 1
|
|
0.6530867641 1.0000000000
|
|
13 3 3 1 1
|
|
2.6079027769 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.7e-05
|
|
N RI_49_4_3_3_3_0_0_0_2.7e-05
|
|
13
|
|
1 0 0 1 1
|
|
0.2219663746 1.0000000000
|
|
2 0 0 1 1
|
|
0.6989092497 1.0000000000
|
|
3 0 0 1 1
|
|
1.2141169729 1.0000000000
|
|
4 0 0 1 1
|
|
4.7419716091 1.0000000000
|
|
5 1 1 1 1
|
|
0.3641051217 1.0000000000
|
|
6 1 1 1 1
|
|
0.8217722106 1.0000000000
|
|
7 1 1 1 1
|
|
1.9225949771 1.0000000000
|
|
8 2 2 1 1
|
|
0.2380524932 1.0000000000
|
|
9 2 2 1 1
|
|
1.1122682627 1.0000000000
|
|
10 2 2 1 1
|
|
2.5984914636 1.0000000000
|
|
11 3 3 1 1
|
|
0.2040630334 1.0000000000
|
|
12 3 3 1 1
|
|
0.9860707735 1.0000000000
|
|
13 3 3 1 1
|
|
3.1454938026 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.8e-06
|
|
N RI_60_4_5_4_3_0_0_0_2.8e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.2061837817 1.0000000000
|
|
2 0 0 1 1
|
|
0.6433059002 1.0000000000
|
|
3 0 0 1 1
|
|
1.3273870066 1.0000000000
|
|
4 0 0 1 1
|
|
4.7036181902 1.0000000000
|
|
5 1 1 1 1
|
|
0.1005944400 1.0000000000
|
|
6 1 1 1 1
|
|
0.3695287582 1.0000000000
|
|
7 1 1 1 1
|
|
0.8394081469 1.0000000000
|
|
8 1 1 1 1
|
|
2.2289268244 1.0000000000
|
|
9 1 1 1 1
|
|
9.9364485313 1.0000000000
|
|
10 2 2 1 1
|
|
0.2359455832 1.0000000000
|
|
11 2 2 1 1
|
|
0.7201561637 1.0000000000
|
|
12 2 2 1 1
|
|
1.5622634929 1.0000000000
|
|
13 2 2 1 1
|
|
3.6384888023 1.0000000000
|
|
14 3 3 1 1
|
|
0.1610717977 1.0000000000
|
|
15 3 3 1 1
|
|
0.8895904836 1.0000000000
|
|
16 3 3 1 1
|
|
2.8124765659 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 7.9e-07
|
|
N RI_65_6_6_4_3_0_0_0_7.9e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.1082224372 1.0000000000
|
|
2 0 0 1 1
|
|
0.3347602539 1.0000000000
|
|
3 0 0 1 1
|
|
0.6962569983 1.0000000000
|
|
4 0 0 1 1
|
|
1.2727881812 1.0000000000
|
|
5 0 0 1 1
|
|
3.7548641023 1.0000000000
|
|
6 0 0 1 1
|
|
13.2923749871 1.0000000000
|
|
7 1 1 1 1
|
|
0.0934081199 1.0000000000
|
|
8 1 1 1 1
|
|
0.3660599273 1.0000000000
|
|
9 1 1 1 1
|
|
0.8409374065 1.0000000000
|
|
10 1 1 1 1
|
|
1.8177215107 1.0000000000
|
|
11 1 1 1 1
|
|
4.7845817053 1.0000000000
|
|
12 1 1 1 1
|
|
14.7218973939 1.0000000000
|
|
13 2 2 1 1
|
|
0.3302436910 1.0000000000
|
|
14 2 2 1 1
|
|
0.8022157407 1.0000000000
|
|
15 2 2 1 1
|
|
1.9472546289 1.0000000000
|
|
16 2 2 1 1
|
|
4.7344726758 1.0000000000
|
|
17 3 3 1 1
|
|
0.1258763954 1.0000000000
|
|
18 3 3 1 1
|
|
0.8209235961 1.0000000000
|
|
19 3 3 1 1
|
|
2.5258686809 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.7e-07
|
|
N RI_73_7_6_4_4_0_0_0_2.7e-07
|
|
21
|
|
1 0 0 1 1
|
|
0.0972168808 1.0000000000
|
|
2 0 0 1 1
|
|
0.2173200039 1.0000000000
|
|
3 0 0 1 1
|
|
0.4908181034 1.0000000000
|
|
4 0 0 1 1
|
|
1.2009806476 1.0000000000
|
|
5 0 0 1 1
|
|
2.9155712789 1.0000000000
|
|
6 0 0 1 1
|
|
6.5587394536 1.0000000000
|
|
7 0 0 1 1
|
|
15.0190937816 1.0000000000
|
|
8 1 1 1 1
|
|
0.1097737201 1.0000000000
|
|
9 1 1 1 1
|
|
0.3535306373 1.0000000000
|
|
10 1 1 1 1
|
|
0.8798861222 1.0000000000
|
|
11 1 1 1 1
|
|
1.5083405330 1.0000000000
|
|
12 1 1 1 1
|
|
4.4253384175 1.0000000000
|
|
13 1 1 1 1
|
|
13.7326685731 1.0000000000
|
|
14 2 2 1 1
|
|
0.3003629744 1.0000000000
|
|
15 2 2 1 1
|
|
0.8691476130 1.0000000000
|
|
16 2 2 1 1
|
|
1.5771687524 1.0000000000
|
|
17 2 2 1 1
|
|
4.9668900403 1.0000000000
|
|
18 3 3 1 1
|
|
0.0955703815 1.0000000000
|
|
19 3 3 1 1
|
|
0.8251629230 1.0000000000
|
|
20 3 3 1 1
|
|
2.3705381203 1.0000000000
|
|
21 3 3 1 1
|
|
13.9040583285 1.0000000000
|
|
|
|
# RI basis set for N, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 5.6e-08
|
|
N RI_120_6_7_7_7_1_0_0_5.6e-08
|
|
28
|
|
1 0 0 1 1
|
|
0.1008930147 1.0000000000
|
|
2 0 0 1 1
|
|
0.2942114582 1.0000000000
|
|
3 0 0 1 1
|
|
0.6198706371 1.0000000000
|
|
4 0 0 1 1
|
|
1.3889747138 1.0000000000
|
|
5 0 0 1 1
|
|
4.8428326961 1.0000000000
|
|
6 0 0 1 1
|
|
14.7996001693 1.0000000000
|
|
7 1 1 1 1
|
|
0.0981213583 1.0000000000
|
|
8 1 1 1 1
|
|
0.2288668933 1.0000000000
|
|
9 1 1 1 1
|
|
0.5297227701 1.0000000000
|
|
10 1 1 1 1
|
|
1.1938607170 1.0000000000
|
|
11 1 1 1 1
|
|
2.7707305625 1.0000000000
|
|
12 1 1 1 1
|
|
6.4868031384 1.0000000000
|
|
13 1 1 1 1
|
|
15.0368491812 1.0000000000
|
|
14 2 2 1 1
|
|
0.0978809190 1.0000000000
|
|
15 2 2 1 1
|
|
0.2272228212 1.0000000000
|
|
16 2 2 1 1
|
|
0.5319068016 1.0000000000
|
|
17 2 2 1 1
|
|
1.2306724970 1.0000000000
|
|
18 2 2 1 1
|
|
2.7763155803 1.0000000000
|
|
19 2 2 1 1
|
|
6.4506978363 1.0000000000
|
|
20 2 2 1 1
|
|
15.0592610721 1.0000000000
|
|
21 3 3 1 1
|
|
0.0980098579 1.0000000000
|
|
22 3 3 1 1
|
|
0.2272014422 1.0000000000
|
|
23 3 3 1 1
|
|
0.5274859951 1.0000000000
|
|
24 3 3 1 1
|
|
1.2154576460 1.0000000000
|
|
25 3 3 1 1
|
|
2.8003736446 1.0000000000
|
|
26 3 3 1 1
|
|
6.5074979270 1.0000000000
|
|
27 3 3 1 1
|
|
15.0608294712 1.0000000000
|
|
28 4 4 1 1
|
|
7.2639064085 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.7e-02
|
|
O RI_20_2_2_1_1_0_0_0_1.7e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.2464425585 1.0000000000
|
|
2 0 0 1 1
|
|
1.7215168603 1.0000000000
|
|
3 1 1 1 1
|
|
0.5034731478 1.0000000000
|
|
4 1 1 1 1
|
|
1.7608483092 1.0000000000
|
|
5 2 2 1 1
|
|
2.0877786990 1.0000000000
|
|
6 3 3 1 1
|
|
1.9555515686 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.5e-03
|
|
O RI_25_2_2_2_1_0_0_0_2.5e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.4946157684 1.0000000000
|
|
2 0 0 1 1
|
|
1.5462910611 1.0000000000
|
|
3 1 1 1 1
|
|
0.7634441425 1.0000000000
|
|
4 1 1 1 1
|
|
1.9081657001 1.0000000000
|
|
5 2 2 1 1
|
|
0.7736483027 1.0000000000
|
|
6 2 2 1 1
|
|
2.9552284573 1.0000000000
|
|
7 3 3 1 1
|
|
1.9247853401 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.2e-03
|
|
O RI_33_3_2_2_2_0_0_0_1.2e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.5357071709 1.0000000000
|
|
2 0 0 1 1
|
|
1.1072846669 1.0000000000
|
|
3 0 0 1 1
|
|
2.2788894244 1.0000000000
|
|
4 1 1 1 1
|
|
0.6044244293 1.0000000000
|
|
5 1 1 1 1
|
|
2.1136808568 1.0000000000
|
|
6 2 2 1 1
|
|
0.8527353981 1.0000000000
|
|
7 2 2 1 1
|
|
3.3826988862 1.0000000000
|
|
8 3 3 1 1
|
|
0.2625900190 1.0000000000
|
|
9 3 3 1 1
|
|
2.0798459017 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 5.1e-04
|
|
O RI_34_4_2_2_2_0_0_0_5.1e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.1365644076 1.0000000000
|
|
2 0 0 1 1
|
|
0.5844315033 1.0000000000
|
|
3 0 0 1 1
|
|
1.6127786926 1.0000000000
|
|
4 0 0 1 1
|
|
14.2097782914 1.0000000000
|
|
5 1 1 1 1
|
|
0.7948352411 1.0000000000
|
|
6 1 1 1 1
|
|
1.9716452049 1.0000000000
|
|
7 2 2 1 1
|
|
0.9505993234 1.0000000000
|
|
8 2 2 1 1
|
|
2.9545918076 1.0000000000
|
|
9 3 3 1 1
|
|
0.6100431323 1.0000000000
|
|
10 3 3 1 1
|
|
2.5320032385 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
O RI_41_3_3_3_2_0_0_0_1.3e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.4040656947 1.0000000000
|
|
2 0 0 1 1
|
|
0.7078294928 1.0000000000
|
|
3 0 0 1 1
|
|
1.2796678929 1.0000000000
|
|
4 1 1 1 1
|
|
0.3138469399 1.0000000000
|
|
5 1 1 1 1
|
|
1.0165960431 1.0000000000
|
|
6 1 1 1 1
|
|
2.3782725909 1.0000000000
|
|
7 2 2 1 1
|
|
0.2874373032 1.0000000000
|
|
8 2 2 1 1
|
|
1.1835669814 1.0000000000
|
|
9 2 2 1 1
|
|
3.4514828103 1.0000000000
|
|
10 3 3 1 1
|
|
0.6374634909 1.0000000000
|
|
11 3 3 1 1
|
|
2.5855390985 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 5.4e-05
|
|
O RI_45_4_4_3_2_0_0_0_5.4e-05
|
|
13
|
|
1 0 0 1 1
|
|
0.1695965821 1.0000000000
|
|
2 0 0 1 1
|
|
0.7361383491 1.0000000000
|
|
3 0 0 1 1
|
|
1.4719321389 1.0000000000
|
|
4 0 0 1 1
|
|
11.5548944221 1.0000000000
|
|
5 1 1 1 1
|
|
0.1853338657 1.0000000000
|
|
6 1 1 1 1
|
|
0.9986466058 1.0000000000
|
|
7 1 1 1 1
|
|
1.7962580338 1.0000000000
|
|
8 1 1 1 1
|
|
11.3041031093 1.0000000000
|
|
9 2 2 1 1
|
|
0.2699569635 1.0000000000
|
|
10 2 2 1 1
|
|
1.0542408490 1.0000000000
|
|
11 2 2 1 1
|
|
3.5538381017 1.0000000000
|
|
12 3 3 1 1
|
|
0.9262480219 1.0000000000
|
|
13 3 3 1 1
|
|
2.8267740281 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.6e-05
|
|
O RI_48_4_5_3_2_0_0_0_2.6e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.1818486216 1.0000000000
|
|
2 0 0 1 1
|
|
0.8828659328 1.0000000000
|
|
3 0 0 1 1
|
|
1.4440907169 1.0000000000
|
|
4 0 0 1 1
|
|
9.2620176738 1.0000000000
|
|
5 1 1 1 1
|
|
0.1940381880 1.0000000000
|
|
6 1 1 1 1
|
|
0.6029871571 1.0000000000
|
|
7 1 1 1 1
|
|
1.0668772023 1.0000000000
|
|
8 1 1 1 1
|
|
2.2479477449 1.0000000000
|
|
9 1 1 1 1
|
|
9.0447009932 1.0000000000
|
|
10 2 2 1 1
|
|
0.3197211045 1.0000000000
|
|
11 2 2 1 1
|
|
1.0503696382 1.0000000000
|
|
12 2 2 1 1
|
|
3.6445180790 1.0000000000
|
|
13 3 3 1 1
|
|
1.0351054676 1.0000000000
|
|
14 3 3 1 1
|
|
2.9480534357 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 6.1e-06
|
|
O RI_60_4_5_4_3_0_0_0_6.1e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.2139874211 1.0000000000
|
|
2 0 0 1 1
|
|
0.6925422424 1.0000000000
|
|
3 0 0 1 1
|
|
1.5707981826 1.0000000000
|
|
4 0 0 1 1
|
|
8.8144961028 1.0000000000
|
|
5 1 1 1 1
|
|
0.1895136300 1.0000000000
|
|
6 1 1 1 1
|
|
0.6606842234 1.0000000000
|
|
7 1 1 1 1
|
|
1.4905480933 1.0000000000
|
|
8 1 1 1 1
|
|
2.7919622518 1.0000000000
|
|
9 1 1 1 1
|
|
11.4970598038 1.0000000000
|
|
10 2 2 1 1
|
|
0.1766644939 1.0000000000
|
|
11 2 2 1 1
|
|
0.9326659542 1.0000000000
|
|
12 2 2 1 1
|
|
2.1652727781 1.0000000000
|
|
13 2 2 1 1
|
|
10.3755013081 1.0000000000
|
|
14 3 3 1 1
|
|
0.1231921436 1.0000000000
|
|
15 3 3 1 1
|
|
0.8957342247 1.0000000000
|
|
16 3 3 1 1
|
|
2.9718841510 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.4e-06
|
|
O RI_62_6_5_4_3_0_0_0_2.4e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.1331141600 1.0000000000
|
|
2 0 0 1 1
|
|
0.3905833718 1.0000000000
|
|
3 0 0 1 1
|
|
0.8029408750 1.0000000000
|
|
4 0 0 1 1
|
|
1.8196680547 1.0000000000
|
|
5 0 0 1 1
|
|
6.5292403048 1.0000000000
|
|
6 0 0 1 1
|
|
19.7888574153 1.0000000000
|
|
7 1 1 1 1
|
|
0.2231348499 1.0000000000
|
|
8 1 1 1 1
|
|
0.5709662187 1.0000000000
|
|
9 1 1 1 1
|
|
1.4385305674 1.0000000000
|
|
10 1 1 1 1
|
|
3.6150236018 1.0000000000
|
|
11 1 1 1 1
|
|
9.2868749475 1.0000000000
|
|
12 2 2 1 1
|
|
0.2500007270 1.0000000000
|
|
13 2 2 1 1
|
|
0.8723894174 1.0000000000
|
|
14 2 2 1 1
|
|
2.0270134875 1.0000000000
|
|
15 2 2 1 1
|
|
7.6898594615 1.0000000000
|
|
16 3 3 1 1
|
|
0.1087993177 1.0000000000
|
|
17 3 3 1 1
|
|
0.8841736039 1.0000000000
|
|
18 3 3 1 1
|
|
3.0858296087 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 7.4e-07
|
|
O RI_69_6_5_4_4_0_0_0_7.4e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.1407975254 1.0000000000
|
|
2 0 0 1 1
|
|
0.4198530506 1.0000000000
|
|
3 0 0 1 1
|
|
0.7323412497 1.0000000000
|
|
4 0 0 1 1
|
|
1.5961656002 1.0000000000
|
|
5 0 0 1 1
|
|
6.1139648858 1.0000000000
|
|
6 0 0 1 1
|
|
19.6098375945 1.0000000000
|
|
7 1 1 1 1
|
|
0.1700619793 1.0000000000
|
|
8 1 1 1 1
|
|
0.6260271922 1.0000000000
|
|
9 1 1 1 1
|
|
0.9837564757 1.0000000000
|
|
10 1 1 1 1
|
|
2.8569013150 1.0000000000
|
|
11 1 1 1 1
|
|
14.0131666587 1.0000000000
|
|
12 2 2 1 1
|
|
0.2700732500 1.0000000000
|
|
13 2 2 1 1
|
|
0.8046238512 1.0000000000
|
|
14 2 2 1 1
|
|
2.0772922659 1.0000000000
|
|
15 2 2 1 1
|
|
6.5529531690 1.0000000000
|
|
16 3 3 1 1
|
|
0.1000775862 1.0000000000
|
|
17 3 3 1 1
|
|
0.9479659339 1.0000000000
|
|
18 3 3 1 1
|
|
2.7632516609 1.0000000000
|
|
19 3 3 1 1
|
|
12.6043766621 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.4e-07
|
|
O RI_84_6_6_5_5_0_0_0_2.4e-07
|
|
22
|
|
1 0 0 1 1
|
|
0.1286530266 1.0000000000
|
|
2 0 0 1 1
|
|
0.3638086219 1.0000000000
|
|
3 0 0 1 1
|
|
0.7577757796 1.0000000000
|
|
4 0 0 1 1
|
|
1.8363311710 1.0000000000
|
|
5 0 0 1 1
|
|
6.5743858167 1.0000000000
|
|
6 0 0 1 1
|
|
19.8222977409 1.0000000000
|
|
7 1 1 1 1
|
|
0.1229949334 1.0000000000
|
|
8 1 1 1 1
|
|
0.3699467895 1.0000000000
|
|
9 1 1 1 1
|
|
0.9210708206 1.0000000000
|
|
10 1 1 1 1
|
|
2.1272204111 1.0000000000
|
|
11 1 1 1 1
|
|
6.9406218437 1.0000000000
|
|
12 1 1 1 1
|
|
19.9998895531 1.0000000000
|
|
13 2 2 1 1
|
|
0.2898450510 1.0000000000
|
|
14 2 2 1 1
|
|
0.8478537664 1.0000000000
|
|
15 2 2 1 1
|
|
1.9049450905 1.0000000000
|
|
16 2 2 1 1
|
|
6.3477754981 1.0000000000
|
|
17 2 2 1 1
|
|
18.0948841771 1.0000000000
|
|
18 3 3 1 1
|
|
0.1372084067 1.0000000000
|
|
19 3 3 1 1
|
|
0.5758329130 1.0000000000
|
|
20 3 3 1 1
|
|
1.2980715622 1.0000000000
|
|
21 3 3 1 1
|
|
3.3513768463 1.0000000000
|
|
22 3 3 1 1
|
|
19.8528394071 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 8.5e-08
|
|
O RI_115_6_7_7_5_2_0_0_8.5e-08
|
|
27
|
|
1 0 0 1 1
|
|
0.1270466583 1.0000000000
|
|
2 0 0 1 1
|
|
0.3629244409 1.0000000000
|
|
3 0 0 1 1
|
|
0.8134355925 1.0000000000
|
|
4 0 0 1 1
|
|
1.9737304797 1.0000000000
|
|
5 0 0 1 1
|
|
6.7409796794 1.0000000000
|
|
6 0 0 1 1
|
|
19.8981141262 1.0000000000
|
|
7 1 1 1 1
|
|
0.1201512165 1.0000000000
|
|
8 1 1 1 1
|
|
0.2862530699 1.0000000000
|
|
9 1 1 1 1
|
|
0.6514889730 1.0000000000
|
|
10 1 1 1 1
|
|
1.4906439062 1.0000000000
|
|
11 1 1 1 1
|
|
3.6659867891 1.0000000000
|
|
12 1 1 1 1
|
|
8.5332036851 1.0000000000
|
|
13 1 1 1 1
|
|
19.9817695151 1.0000000000
|
|
14 2 2 1 1
|
|
0.1168306294 1.0000000000
|
|
15 2 2 1 1
|
|
0.2749738489 1.0000000000
|
|
16 2 2 1 1
|
|
0.6471210447 1.0000000000
|
|
17 2 2 1 1
|
|
1.5345935105 1.0000000000
|
|
18 2 2 1 1
|
|
3.6093640960 1.0000000000
|
|
19 2 2 1 1
|
|
8.4795573241 1.0000000000
|
|
20 2 2 1 1
|
|
20.0317601036 1.0000000000
|
|
21 3 3 1 1
|
|
0.2165317833 1.0000000000
|
|
22 3 3 1 1
|
|
0.8343483402 1.0000000000
|
|
23 3 3 1 1
|
|
1.7233105382 1.0000000000
|
|
24 3 3 1 1
|
|
3.7959652857 1.0000000000
|
|
25 3 3 1 1
|
|
17.5925166481 1.0000000000
|
|
26 4 4 1 1
|
|
0.1152867372 1.0000000000
|
|
27 4 4 1 1
|
|
20.9271057174 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 3.2e-08
|
|
O RI_115_7_8_7_7_0_0_0_3.2e-08
|
|
29
|
|
1 0 0 1 1
|
|
0.1169022958 1.0000000000
|
|
2 0 0 1 1
|
|
0.2754992193 1.0000000000
|
|
3 0 0 1 1
|
|
0.6492585893 1.0000000000
|
|
4 0 0 1 1
|
|
1.5300831604 1.0000000000
|
|
5 0 0 1 1
|
|
3.6058891182 1.0000000000
|
|
6 0 0 1 1
|
|
8.4978625026 1.0000000000
|
|
7 0 0 1 1
|
|
20.0265911654 1.0000000000
|
|
8 1 1 1 1
|
|
0.1169022958 1.0000000000
|
|
9 1 1 1 1
|
|
0.2437446202 1.0000000000
|
|
10 1 1 1 1
|
|
0.5082144835 1.0000000000
|
|
11 1 1 1 1
|
|
1.0596416897 1.0000000000
|
|
12 1 1 1 1
|
|
2.2093831395 1.0000000000
|
|
13 1 1 1 1
|
|
4.6066268486 1.0000000000
|
|
14 1 1 1 1
|
|
9.6049483389 1.0000000000
|
|
15 1 1 1 1
|
|
20.0265911751 1.0000000000
|
|
16 2 2 1 1
|
|
0.1169022958 1.0000000000
|
|
17 2 2 1 1
|
|
0.2754992195 1.0000000000
|
|
18 2 2 1 1
|
|
0.6492585920 1.0000000000
|
|
19 2 2 1 1
|
|
1.5300831619 1.0000000000
|
|
20 2 2 1 1
|
|
3.6058891116 1.0000000000
|
|
21 2 2 1 1
|
|
8.4978625100 1.0000000000
|
|
22 2 2 1 1
|
|
20.0265911710 1.0000000000
|
|
23 3 3 1 1
|
|
0.1169022957 1.0000000000
|
|
24 3 3 1 1
|
|
0.2754992191 1.0000000000
|
|
25 3 3 1 1
|
|
0.6492585903 1.0000000000
|
|
26 3 3 1 1
|
|
1.5300831624 1.0000000000
|
|
27 3 3 1 1
|
|
3.6058891175 1.0000000000
|
|
28 3 3 1 1
|
|
8.4978625094 1.0000000000
|
|
29 3 3 1 1
|
|
20.0265911753 1.0000000000
|
|
|
|
# RI basis set for O, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.0e-08
|
|
O RI_154_7_8_8_8_3_0_0_1.0e-08
|
|
34
|
|
1 0 0 1 1
|
|
0.1169022958 1.0000000000
|
|
2 0 0 1 1
|
|
0.2754992192 1.0000000000
|
|
3 0 0 1 1
|
|
0.6492585895 1.0000000000
|
|
4 0 0 1 1
|
|
1.5300831614 1.0000000000
|
|
5 0 0 1 1
|
|
3.6058891190 1.0000000000
|
|
6 0 0 1 1
|
|
8.4978625052 1.0000000000
|
|
7 0 0 1 1
|
|
20.0265911693 1.0000000000
|
|
8 1 1 1 1
|
|
0.1169022958 1.0000000000
|
|
9 1 1 1 1
|
|
0.2437446202 1.0000000000
|
|
10 1 1 1 1
|
|
0.5082144836 1.0000000000
|
|
11 1 1 1 1
|
|
1.0596416899 1.0000000000
|
|
12 1 1 1 1
|
|
2.2093831397 1.0000000000
|
|
13 1 1 1 1
|
|
4.6066268485 1.0000000000
|
|
14 1 1 1 1
|
|
9.6049483389 1.0000000000
|
|
15 1 1 1 1
|
|
20.0265911757 1.0000000000
|
|
16 2 2 1 1
|
|
0.1169022958 1.0000000000
|
|
17 2 2 1 1
|
|
0.2437446202 1.0000000000
|
|
18 2 2 1 1
|
|
0.5082144835 1.0000000000
|
|
19 2 2 1 1
|
|
1.0596416900 1.0000000000
|
|
20 2 2 1 1
|
|
2.2093831399 1.0000000000
|
|
21 2 2 1 1
|
|
4.6066268484 1.0000000000
|
|
22 2 2 1 1
|
|
9.6049483389 1.0000000000
|
|
23 2 2 1 1
|
|
20.0265911759 1.0000000000
|
|
24 3 3 1 1
|
|
0.1169022957 1.0000000000
|
|
25 3 3 1 1
|
|
0.2437446202 1.0000000000
|
|
26 3 3 1 1
|
|
0.5082144835 1.0000000000
|
|
27 3 3 1 1
|
|
1.0596416901 1.0000000000
|
|
28 3 3 1 1
|
|
2.2093831399 1.0000000000
|
|
29 3 3 1 1
|
|
4.6066268484 1.0000000000
|
|
30 3 3 1 1
|
|
9.6049483388 1.0000000000
|
|
31 3 3 1 1
|
|
20.0265911758 1.0000000000
|
|
32 4 4 1 1
|
|
0.1169022957 1.0000000000
|
|
33 4 4 1 1
|
|
1.5300831628 1.0000000000
|
|
34 4 4 1 1
|
|
20.0265911782 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.5e-02
|
|
F RI_23_4_3_2_0_0_0_0_2.5e-02
|
|
9
|
|
1 0 0 1 1
|
|
0.1539395292 1.0000000000
|
|
2 0 0 1 1
|
|
0.9342785510 1.0000000000
|
|
3 0 0 1 1
|
|
1.9313965888 1.0000000000
|
|
4 0 0 1 1
|
|
14.9631546494 1.0000000000
|
|
5 1 1 1 1
|
|
0.3991097739 1.0000000000
|
|
6 1 1 1 1
|
|
1.3180995618 1.0000000000
|
|
7 1 1 1 1
|
|
1.8657502250 1.0000000000
|
|
8 2 2 1 1
|
|
1.0043646863 1.0000000000
|
|
9 2 2 1 1
|
|
3.3707273367 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.4e-03
|
|
F RI_30_4_3_2_1_0_0_0_1.4e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.1559100709 1.0000000000
|
|
2 0 0 1 1
|
|
0.7144911984 1.0000000000
|
|
3 0 0 1 1
|
|
2.1941443269 1.0000000000
|
|
4 0 0 1 1
|
|
15.3455246491 1.0000000000
|
|
5 1 1 1 1
|
|
0.2716949018 1.0000000000
|
|
6 1 1 1 1
|
|
1.0992807177 1.0000000000
|
|
7 1 1 1 1
|
|
2.7882017472 1.0000000000
|
|
8 2 2 1 1
|
|
1.0191329542 1.0000000000
|
|
9 2 2 1 1
|
|
3.5478024914 1.0000000000
|
|
10 3 3 1 1
|
|
2.0136213215 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.0e-04
|
|
F RI_39_3_4_2_2_0_0_0_3.0e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.5020485207 1.0000000000
|
|
2 0 0 1 1
|
|
1.2482935379 1.0000000000
|
|
3 0 0 1 1
|
|
1.9806270233 1.0000000000
|
|
4 1 1 1 1
|
|
0.2031137092 1.0000000000
|
|
5 1 1 1 1
|
|
0.8506243562 1.0000000000
|
|
6 1 1 1 1
|
|
2.2317229646 1.0000000000
|
|
7 1 1 1 1
|
|
10.7344859916 1.0000000000
|
|
8 2 2 1 1
|
|
0.9869941662 1.0000000000
|
|
9 2 2 1 1
|
|
3.6509275009 1.0000000000
|
|
10 3 3 1 1
|
|
0.6700538204 1.0000000000
|
|
11 3 3 1 1
|
|
2.8332761271 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 9.5e-05
|
|
F RI_51_6_3_3_3_0_0_0_9.5e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.1247177533 1.0000000000
|
|
2 0 0 1 1
|
|
0.3376011461 1.0000000000
|
|
3 0 0 1 1
|
|
0.9091897413 1.0000000000
|
|
4 0 0 1 1
|
|
2.8640681224 1.0000000000
|
|
5 0 0 1 1
|
|
8.6606165569 1.0000000000
|
|
6 0 0 1 1
|
|
25.0324959334 1.0000000000
|
|
7 1 1 1 1
|
|
0.8184445607 1.0000000000
|
|
8 1 1 1 1
|
|
2.0716030087 1.0000000000
|
|
9 1 1 1 1
|
|
9.4641618593 1.0000000000
|
|
10 2 2 1 1
|
|
0.2679401726 1.0000000000
|
|
11 2 2 1 1
|
|
1.1004594636 1.0000000000
|
|
12 2 2 1 1
|
|
4.0373958975 1.0000000000
|
|
13 3 3 1 1
|
|
0.1915029002 1.0000000000
|
|
14 3 3 1 1
|
|
1.0556488895 1.0000000000
|
|
15 3 3 1 1
|
|
3.2284205816 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.2e-05
|
|
F RI_55_4_5_3_3_0_0_0_2.2e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.2846207050 1.0000000000
|
|
2 0 0 1 1
|
|
0.6688767645 1.0000000000
|
|
3 0 0 1 1
|
|
1.8496079419 1.0000000000
|
|
4 0 0 1 1
|
|
7.5079852202 1.0000000000
|
|
5 1 1 1 1
|
|
0.1486693555 1.0000000000
|
|
6 1 1 1 1
|
|
0.6336773305 1.0000000000
|
|
7 1 1 1 1
|
|
1.8374552166 1.0000000000
|
|
8 1 1 1 1
|
|
3.6501322189 1.0000000000
|
|
9 1 1 1 1
|
|
15.5566913122 1.0000000000
|
|
10 2 2 1 1
|
|
0.6814871559 1.0000000000
|
|
11 2 2 1 1
|
|
1.3910407663 1.0000000000
|
|
12 2 2 1 1
|
|
4.9561192062 1.0000000000
|
|
13 3 3 1 1
|
|
0.2881391348 1.0000000000
|
|
14 3 3 1 1
|
|
0.9885583698 1.0000000000
|
|
15 3 3 1 1
|
|
3.1055070187 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.0e-05
|
|
F RI_59_6_4_4_3_0_0_0_1.0e-05
|
|
17
|
|
1 0 0 1 1
|
|
0.1357949996 1.0000000000
|
|
2 0 0 1 1
|
|
0.4183027499 1.0000000000
|
|
3 0 0 1 1
|
|
0.8520588738 1.0000000000
|
|
4 0 0 1 1
|
|
2.0681210172 1.0000000000
|
|
5 0 0 1 1
|
|
8.5168763300 1.0000000000
|
|
6 0 0 1 1
|
|
25.3142823722 1.0000000000
|
|
7 1 1 1 1
|
|
0.3997539401 1.0000000000
|
|
8 1 1 1 1
|
|
1.2459594264 1.0000000000
|
|
9 1 1 1 1
|
|
2.5873065196 1.0000000000
|
|
10 1 1 1 1
|
|
15.3425412051 1.0000000000
|
|
11 2 2 1 1
|
|
0.2768945174 1.0000000000
|
|
12 2 2 1 1
|
|
1.1594195692 1.0000000000
|
|
13 2 2 1 1
|
|
1.8841218586 1.0000000000
|
|
14 2 2 1 1
|
|
8.4198287073 1.0000000000
|
|
15 3 3 1 1
|
|
0.2035290038 1.0000000000
|
|
16 3 3 1 1
|
|
1.1531084323 1.0000000000
|
|
17 3 3 1 1
|
|
3.6257608297 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 5.0e-06
|
|
F RI_64_5_6_4_3_0_0_0_5.0e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.1744919319 1.0000000000
|
|
2 0 0 1 1
|
|
0.6469700095 1.0000000000
|
|
3 0 0 1 1
|
|
1.8803098856 1.0000000000
|
|
4 0 0 1 1
|
|
6.3273957347 1.0000000000
|
|
5 0 0 1 1
|
|
23.2399422769 1.0000000000
|
|
6 1 1 1 1
|
|
0.1253848680 1.0000000000
|
|
7 1 1 1 1
|
|
0.4211780770 1.0000000000
|
|
8 1 1 1 1
|
|
0.9005322885 1.0000000000
|
|
9 1 1 1 1
|
|
2.0486278785 1.0000000000
|
|
10 1 1 1 1
|
|
8.0103236217 1.0000000000
|
|
11 1 1 1 1
|
|
23.6269805825 1.0000000000
|
|
12 2 2 1 1
|
|
0.2311657070 1.0000000000
|
|
13 2 2 1 1
|
|
1.0082851562 1.0000000000
|
|
14 2 2 1 1
|
|
1.9379168897 1.0000000000
|
|
15 2 2 1 1
|
|
7.7821250376 1.0000000000
|
|
16 3 3 1 1
|
|
0.2985955450 1.0000000000
|
|
17 3 3 1 1
|
|
1.0795250711 1.0000000000
|
|
18 3 3 1 1
|
|
3.1735961358 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.1e-06
|
|
F RI_70_7_5_4_4_0_0_0_1.1e-06
|
|
20
|
|
1 0 0 1 1
|
|
0.1202834799 1.0000000000
|
|
2 0 0 1 1
|
|
0.2922954587 1.0000000000
|
|
3 0 0 1 1
|
|
0.7240344517 1.0000000000
|
|
4 0 0 1 1
|
|
1.7653896064 1.0000000000
|
|
5 0 0 1 1
|
|
4.2094661205 1.0000000000
|
|
6 0 0 1 1
|
|
10.2377171272 1.0000000000
|
|
7 0 0 1 1
|
|
25.0161767065 1.0000000000
|
|
8 1 1 1 1
|
|
0.2095795880 1.0000000000
|
|
9 1 1 1 1
|
|
0.6766171302 1.0000000000
|
|
10 1 1 1 1
|
|
1.7422779481 1.0000000000
|
|
11 1 1 1 1
|
|
4.9441582544 1.0000000000
|
|
12 1 1 1 1
|
|
15.5281392175 1.0000000000
|
|
13 2 2 1 1
|
|
0.2439281523 1.0000000000
|
|
14 2 2 1 1
|
|
1.0296340593 1.0000000000
|
|
15 2 2 1 1
|
|
1.8388620413 1.0000000000
|
|
16 2 2 1 1
|
|
7.9043633174 1.0000000000
|
|
17 3 3 1 1
|
|
0.1081194369 1.0000000000
|
|
18 3 3 1 1
|
|
0.8777422735 1.0000000000
|
|
19 3 3 1 1
|
|
2.6548150421 1.0000000000
|
|
20 3 3 1 1
|
|
13.1396009883 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 5.2e-07
|
|
F RI_73_7_6_4_4_0_0_0_5.2e-07
|
|
21
|
|
1 0 0 1 1
|
|
0.1203191280 1.0000000000
|
|
2 0 0 1 1
|
|
0.2943097984 1.0000000000
|
|
3 0 0 1 1
|
|
0.7291130616 1.0000000000
|
|
4 0 0 1 1
|
|
1.7668289556 1.0000000000
|
|
5 0 0 1 1
|
|
4.2098179267 1.0000000000
|
|
6 0 0 1 1
|
|
10.2480125972 1.0000000000
|
|
7 0 0 1 1
|
|
25.0324521662 1.0000000000
|
|
8 1 1 1 1
|
|
0.1283233860 1.0000000000
|
|
9 1 1 1 1
|
|
0.4320159403 1.0000000000
|
|
10 1 1 1 1
|
|
0.8815012720 1.0000000000
|
|
11 1 1 1 1
|
|
1.8860169358 1.0000000000
|
|
12 1 1 1 1
|
|
6.2583500057 1.0000000000
|
|
13 1 1 1 1
|
|
18.4711742100 1.0000000000
|
|
14 2 2 1 1
|
|
0.3619781462 1.0000000000
|
|
15 2 2 1 1
|
|
1.1205888760 1.0000000000
|
|
16 2 2 1 1
|
|
1.7446042378 1.0000000000
|
|
17 2 2 1 1
|
|
7.6099521514 1.0000000000
|
|
18 3 3 1 1
|
|
0.1355582905 1.0000000000
|
|
19 3 3 1 1
|
|
0.8168788656 1.0000000000
|
|
20 3 3 1 1
|
|
2.4798912703 1.0000000000
|
|
21 3 3 1 1
|
|
10.5016482020 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.6e-07
|
|
F RI_81_6_5_5_5_0_0_0_1.6e-07
|
|
21
|
|
1 0 0 1 1
|
|
0.1491405154 1.0000000000
|
|
2 0 0 1 1
|
|
0.4178278489 1.0000000000
|
|
3 0 0 1 1
|
|
0.6456457710 1.0000000000
|
|
4 0 0 1 1
|
|
1.7665283281 1.0000000000
|
|
5 0 0 1 1
|
|
9.4855218388 1.0000000000
|
|
6 0 0 1 1
|
|
26.1182671812 1.0000000000
|
|
7 1 1 1 1
|
|
0.1589882498 1.0000000000
|
|
8 1 1 1 1
|
|
0.6618521996 1.0000000000
|
|
9 1 1 1 1
|
|
1.4043150108 1.0000000000
|
|
10 1 1 1 1
|
|
3.4071140123 1.0000000000
|
|
11 1 1 1 1
|
|
16.4794041639 1.0000000000
|
|
12 2 2 1 1
|
|
0.3574012472 1.0000000000
|
|
13 2 2 1 1
|
|
1.0511938159 1.0000000000
|
|
14 2 2 1 1
|
|
1.9086343498 1.0000000000
|
|
15 2 2 1 1
|
|
6.4060754154 1.0000000000
|
|
16 2 2 1 1
|
|
23.4324289200 1.0000000000
|
|
17 3 3 1 1
|
|
0.1301470058 1.0000000000
|
|
18 3 3 1 1
|
|
0.6818378574 1.0000000000
|
|
19 3 3 1 1
|
|
1.5488891207 1.0000000000
|
|
20 3 3 1 1
|
|
3.4537383238 1.0000000000
|
|
21 3 3 1 1
|
|
15.2751369933 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.0e-08
|
|
F RI_112_7_7_7_7_0_0_0_3.0e-08
|
|
28
|
|
1 0 0 1 1
|
|
0.1204685598 1.0000000000
|
|
2 0 0 1 1
|
|
0.2940296460 1.0000000000
|
|
3 0 0 1 1
|
|
0.7030051887 1.0000000000
|
|
4 0 0 1 1
|
|
1.7061238908 1.0000000000
|
|
5 0 0 1 1
|
|
4.2265730343 1.0000000000
|
|
6 0 0 1 1
|
|
10.2457248131 1.0000000000
|
|
7 0 0 1 1
|
|
24.9602710028 1.0000000000
|
|
8 1 1 1 1
|
|
0.1216579494 1.0000000000
|
|
9 1 1 1 1
|
|
0.3012710440 1.0000000000
|
|
10 1 1 1 1
|
|
0.7090963233 1.0000000000
|
|
11 1 1 1 1
|
|
1.6062738994 1.0000000000
|
|
12 1 1 1 1
|
|
4.1735184422 1.0000000000
|
|
13 1 1 1 1
|
|
10.2818745862 1.0000000000
|
|
14 1 1 1 1
|
|
25.0485124317 1.0000000000
|
|
15 2 2 1 1
|
|
0.1215253026 1.0000000000
|
|
16 2 2 1 1
|
|
0.3044725374 1.0000000000
|
|
17 2 2 1 1
|
|
0.7682516630 1.0000000000
|
|
18 2 2 1 1
|
|
1.7494605712 1.0000000000
|
|
19 2 2 1 1
|
|
4.0622766297 1.0000000000
|
|
20 2 2 1 1
|
|
10.3289122914 1.0000000000
|
|
21 2 2 1 1
|
|
24.9656494933 1.0000000000
|
|
22 3 3 1 1
|
|
0.1202697972 1.0000000000
|
|
23 3 3 1 1
|
|
0.2934376739 1.0000000000
|
|
24 3 3 1 1
|
|
0.7440966455 1.0000000000
|
|
25 3 3 1 1
|
|
1.7667938748 1.0000000000
|
|
26 3 3 1 1
|
|
4.0489948352 1.0000000000
|
|
27 3 3 1 1
|
|
10.2740480466 1.0000000000
|
|
28 3 3 1 1
|
|
24.9746569039 1.0000000000
|
|
|
|
# RI basis set for F, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.5e-08
|
|
F RI_120_7_8_8_7_0_0_0_1.5e-08
|
|
30
|
|
1 0 0 1 1
|
|
0.1203256378 1.0000000000
|
|
2 0 0 1 1
|
|
0.2929176826 1.0000000000
|
|
3 0 0 1 1
|
|
0.7130713797 1.0000000000
|
|
4 0 0 1 1
|
|
1.7358828919 1.0000000000
|
|
5 0 0 1 1
|
|
4.2257893227 1.0000000000
|
|
6 0 0 1 1
|
|
10.2871544062 1.0000000000
|
|
7 0 0 1 1
|
|
25.0427879303 1.0000000000
|
|
8 1 1 1 1
|
|
0.1203256378 1.0000000000
|
|
9 1 1 1 1
|
|
0.2579570413 1.0000000000
|
|
10 1 1 1 1
|
|
0.5530146060 1.0000000000
|
|
11 1 1 1 1
|
|
1.1855662201 1.0000000000
|
|
12 1 1 1 1
|
|
2.5416458217 1.0000000000
|
|
13 1 1 1 1
|
|
5.4488423954 1.0000000000
|
|
14 1 1 1 1
|
|
11.6813614202 1.0000000000
|
|
15 1 1 1 1
|
|
25.0427879411 1.0000000000
|
|
16 2 2 1 1
|
|
0.1203256378 1.0000000000
|
|
17 2 2 1 1
|
|
0.2579570414 1.0000000000
|
|
18 2 2 1 1
|
|
0.5530146062 1.0000000000
|
|
19 2 2 1 1
|
|
1.1855662200 1.0000000000
|
|
20 2 2 1 1
|
|
2.5416458207 1.0000000000
|
|
21 2 2 1 1
|
|
5.4488423955 1.0000000000
|
|
22 2 2 1 1
|
|
11.6813614197 1.0000000000
|
|
23 2 2 1 1
|
|
25.0427879418 1.0000000000
|
|
24 3 3 1 1
|
|
0.1203256378 1.0000000000
|
|
25 3 3 1 1
|
|
0.2929176827 1.0000000000
|
|
26 3 3 1 1
|
|
0.7130713836 1.0000000000
|
|
27 3 3 1 1
|
|
1.7358828974 1.0000000000
|
|
28 3 3 1 1
|
|
4.2257893178 1.0000000000
|
|
29 3 3 1 1
|
|
10.2871544120 1.0000000000
|
|
30 3 3 1 1
|
|
25.0427879413 1.0000000000
|
|
|
|
# RI basis set for Ne, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.0e-03
|
|
Ne RI_21_3_2_1_1_0_0_0_3.0e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.3676071009 1.0000000000
|
|
2 0 0 1 1
|
|
3.3130388250 1.0000000000
|
|
3 0 0 1 1
|
|
31.2693352070 1.0000000000
|
|
4 1 1 1 1
|
|
0.6463946924 1.0000000000
|
|
5 1 1 1 1
|
|
2.3115370089 1.0000000000
|
|
6 2 2 1 1
|
|
5.2881391543 1.0000000000
|
|
7 3 3 1 1
|
|
2.7929603304 1.0000000000
|
|
|
|
# RI basis set for Ne, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 5.3e-04
|
|
Ne RI_26_3_2_2_1_0_0_0_5.3e-04
|
|
8
|
|
1 0 0 1 1
|
|
0.2037876034 1.0000000000
|
|
2 0 0 1 1
|
|
3.4940492015 1.0000000000
|
|
3 0 0 1 1
|
|
27.1431849222 1.0000000000
|
|
4 1 1 1 1
|
|
0.6885723487 1.0000000000
|
|
5 1 1 1 1
|
|
2.2778524124 1.0000000000
|
|
6 2 2 1 1
|
|
0.5272976227 1.0000000000
|
|
7 2 2 1 1
|
|
3.9068334343 1.0000000000
|
|
8 3 3 1 1
|
|
2.5688738387 1.0000000000
|
|
|
|
# RI basis set for Ne, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
Ne RI_35_4_3_3_1_0_0_0_1.3e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.2699322454 1.0000000000
|
|
2 0 0 1 1
|
|
1.7374048163 1.0000000000
|
|
3 0 0 1 1
|
|
5.4271493951 1.0000000000
|
|
4 0 0 1 1
|
|
28.4101606312 1.0000000000
|
|
5 1 1 1 1
|
|
0.2838307686 1.0000000000
|
|
6 1 1 1 1
|
|
1.2516500523 1.0000000000
|
|
7 1 1 1 1
|
|
2.6437710394 1.0000000000
|
|
8 2 2 1 1
|
|
0.4675922739 1.0000000000
|
|
9 2 2 1 1
|
|
2.2108432341 1.0000000000
|
|
10 2 2 1 1
|
|
10.8660863910 1.0000000000
|
|
11 3 3 1 1
|
|
2.4979706194 1.0000000000
|
|
|
|
# RI basis set for Ne, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.1e-05
|
|
Ne RI_41_3_3_3_2_0_0_0_3.1e-05
|
|
11
|
|
1 0 0 1 1
|
|
0.2427002525 1.0000000000
|
|
2 0 0 1 1
|
|
2.5759422329 1.0000000000
|
|
3 0 0 1 1
|
|
24.8978653633 1.0000000000
|
|
4 1 1 1 1
|
|
0.4402627929 1.0000000000
|
|
5 1 1 1 1
|
|
1.0744045434 1.0000000000
|
|
6 1 1 1 1
|
|
3.5095994481 1.0000000000
|
|
7 2 2 1 1
|
|
0.4832121766 1.0000000000
|
|
8 2 2 1 1
|
|
2.3707164123 1.0000000000
|
|
9 2 2 1 1
|
|
11.7827875263 1.0000000000
|
|
10 3 3 1 1
|
|
1.3025864670 1.0000000000
|
|
11 3 3 1 1
|
|
4.8557284795 1.0000000000
|
|
|
|
# RI basis set for Ne, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 6.8e-06
|
|
Ne RI_51_3_4_3_3_0_0_0_6.8e-06
|
|
13
|
|
1 0 0 1 1
|
|
0.2468991585 1.0000000000
|
|
2 0 0 1 1
|
|
2.4950421614 1.0000000000
|
|
3 0 0 1 1
|
|
34.5656069869 1.0000000000
|
|
4 1 1 1 1
|
|
0.4517532042 1.0000000000
|
|
5 1 1 1 1
|
|
1.0764839268 1.0000000000
|
|
6 1 1 1 1
|
|
5.5260810397 1.0000000000
|
|
7 1 1 1 1
|
|
14.0146461730 1.0000000000
|
|
8 2 2 1 1
|
|
0.4017636731 1.0000000000
|
|
9 2 2 1 1
|
|
1.9499678886 1.0000000000
|
|
10 2 2 1 1
|
|
8.1763695169 1.0000000000
|
|
11 3 3 1 1
|
|
0.2060498281 1.0000000000
|
|
12 3 3 1 1
|
|
1.8903716596 1.0000000000
|
|
13 3 3 1 1
|
|
7.7987814762 1.0000000000
|
|
|
|
# RI basis set for Ne, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.5e-06
|
|
Ne RI_56_5_5_3_3_0_0_0_1.5e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.3031119560 1.0000000000
|
|
2 0 0 1 1
|
|
1.0339329828 1.0000000000
|
|
3 0 0 1 1
|
|
3.5911105846 1.0000000000
|
|
4 0 0 1 1
|
|
10.4639625458 1.0000000000
|
|
5 0 0 1 1
|
|
31.5312721481 1.0000000000
|
|
6 1 1 1 1
|
|
0.3859678667 1.0000000000
|
|
7 1 1 1 1
|
|
0.9042272526 1.0000000000
|
|
8 1 1 1 1
|
|
3.3603056720 1.0000000000
|
|
9 1 1 1 1
|
|
9.5515836023 1.0000000000
|
|
10 1 1 1 1
|
|
29.9232728847 1.0000000000
|
|
11 2 2 1 1
|
|
0.4307497151 1.0000000000
|
|
12 2 2 1 1
|
|
1.8851909941 1.0000000000
|
|
13 2 2 1 1
|
|
7.9992803575 1.0000000000
|
|
14 3 3 1 1
|
|
0.2486874006 1.0000000000
|
|
15 3 3 1 1
|
|
1.7670311453 1.0000000000
|
|
16 3 3 1 1
|
|
7.1602524582 1.0000000000
|
|
|
|
# RI basis set for Ne, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.6e-07
|
|
Ne RI_66_7_6_4_3_0_0_0_3.6e-07
|
|
20
|
|
1 0 0 1 1
|
|
0.3870555427 1.0000000000
|
|
2 0 0 1 1
|
|
0.8332375566 1.0000000000
|
|
3 0 0 1 1
|
|
1.7491382842 1.0000000000
|
|
4 0 0 1 1
|
|
3.6101803479 1.0000000000
|
|
5 0 0 1 1
|
|
7.4839297111 1.0000000000
|
|
6 0 0 1 1
|
|
15.4493518587 1.0000000000
|
|
7 0 0 1 1
|
|
31.8758941976 1.0000000000
|
|
8 1 1 1 1
|
|
0.3527809073 1.0000000000
|
|
9 1 1 1 1
|
|
0.8342537217 1.0000000000
|
|
10 1 1 1 1
|
|
2.2168679150 1.0000000000
|
|
11 1 1 1 1
|
|
5.3351320958 1.0000000000
|
|
12 1 1 1 1
|
|
13.1399697526 1.0000000000
|
|
13 1 1 1 1
|
|
31.7388040427 1.0000000000
|
|
14 2 2 1 1
|
|
0.4278383470 1.0000000000
|
|
15 2 2 1 1
|
|
1.7193436805 1.0000000000
|
|
16 2 2 1 1
|
|
6.3050917886 1.0000000000
|
|
17 2 2 1 1
|
|
31.7558326131 1.0000000000
|
|
18 3 3 1 1
|
|
0.2804792104 1.0000000000
|
|
19 3 3 1 1
|
|
1.6364918027 1.0000000000
|
|
20 3 3 1 1
|
|
6.1774711564 1.0000000000
|
|
|
|
# RI basis set for Na, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.4e-03
|
|
Na RI_20_6_3_1_0_0_0_0_1.4e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.1202952178 1.0000000000
|
|
2 0 0 1 1
|
|
0.3465563983 1.0000000000
|
|
3 0 0 1 1
|
|
1.0799575493 1.0000000000
|
|
4 0 0 1 1
|
|
3.8138255167 1.0000000000
|
|
5 0 0 1 1
|
|
12.0538771629 1.0000000000
|
|
6 0 0 1 1
|
|
38.8589252289 1.0000000000
|
|
7 1 1 1 1
|
|
0.4916656764 1.0000000000
|
|
8 1 1 1 1
|
|
1.4712809244 1.0000000000
|
|
9 1 1 1 1
|
|
4.4027364066 1.0000000000
|
|
10 2 2 1 1
|
|
7.4262451989 1.0000000000
|
|
|
|
# RI basis set for Na, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.6e-04
|
|
Na RI_24_5_3_2_0_0_0_0_1.6e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.1544957415 1.0000000000
|
|
2 0 0 1 1
|
|
0.3786041814 1.0000000000
|
|
3 0 0 1 1
|
|
1.7625491280 1.0000000000
|
|
4 0 0 1 1
|
|
4.6429053338 1.0000000000
|
|
5 0 0 1 1
|
|
26.3169883503 1.0000000000
|
|
6 1 1 1 1
|
|
0.4814696647 1.0000000000
|
|
7 1 1 1 1
|
|
0.7186609913 1.0000000000
|
|
8 1 1 1 1
|
|
4.2337409779 1.0000000000
|
|
9 2 2 1 1
|
|
0.2290741238 1.0000000000
|
|
10 2 2 1 1
|
|
8.7012036433 1.0000000000
|
|
|
|
# RI basis set for Na, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 3.2e-05
|
|
Na RI_27_5_4_2_0_0_0_0_3.2e-05
|
|
11
|
|
1 0 0 1 1
|
|
0.2590630621 1.0000000000
|
|
2 0 0 1 1
|
|
0.7758395811 1.0000000000
|
|
3 0 0 1 1
|
|
1.8661167610 1.0000000000
|
|
4 0 0 1 1
|
|
5.8199923753 1.0000000000
|
|
5 0 0 1 1
|
|
22.3251701092 1.0000000000
|
|
6 1 1 1 1
|
|
0.1282967423 1.0000000000
|
|
7 1 1 1 1
|
|
0.6425105626 1.0000000000
|
|
8 1 1 1 1
|
|
2.0296669959 1.0000000000
|
|
9 1 1 1 1
|
|
5.6968358350 1.0000000000
|
|
10 2 2 1 1
|
|
0.3617347813 1.0000000000
|
|
11 2 2 1 1
|
|
6.9207009958 1.0000000000
|
|
|
|
# RI basis set for Na, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 6.0e-06
|
|
Na RI_43_5_6_4_0_0_0_0_6.0e-06
|
|
15
|
|
1 0 0 1 1
|
|
0.3611582360 1.0000000000
|
|
2 0 0 1 1
|
|
0.7992789410 1.0000000000
|
|
3 0 0 1 1
|
|
2.1539457740 1.0000000000
|
|
4 0 0 1 1
|
|
7.0586918256 1.0000000000
|
|
5 0 0 1 1
|
|
20.1424623313 1.0000000000
|
|
6 1 1 1 1
|
|
0.1546635419 1.0000000000
|
|
7 1 1 1 1
|
|
0.4479732813 1.0000000000
|
|
8 1 1 1 1
|
|
0.9024057807 1.0000000000
|
|
9 1 1 1 1
|
|
2.9643372642 1.0000000000
|
|
10 1 1 1 1
|
|
12.4219996867 1.0000000000
|
|
11 1 1 1 1
|
|
38.8774112378 1.0000000000
|
|
12 2 2 1 1
|
|
0.1466220386 1.0000000000
|
|
13 2 2 1 1
|
|
0.4680465483 1.0000000000
|
|
14 2 2 1 1
|
|
6.5728332520 1.0000000000
|
|
15 2 2 1 1
|
|
27.7496874665 1.0000000000
|
|
|
|
# RI basis set for Na, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 9.7e-07
|
|
Na RI_46_7_8_3_0_0_0_0_9.7e-07
|
|
18
|
|
1 0 0 1 1
|
|
0.1236938599 1.0000000000
|
|
2 0 0 1 1
|
|
0.3195301822 1.0000000000
|
|
3 0 0 1 1
|
|
0.8437231391 1.0000000000
|
|
4 0 0 1 1
|
|
2.2212165918 1.0000000000
|
|
5 0 0 1 1
|
|
5.7553421634 1.0000000000
|
|
6 0 0 1 1
|
|
15.0411480501 1.0000000000
|
|
7 0 0 1 1
|
|
39.2130966294 1.0000000000
|
|
8 1 1 1 1
|
|
0.1235202496 1.0000000000
|
|
9 1 1 1 1
|
|
0.2846006578 1.0000000000
|
|
10 1 1 1 1
|
|
0.6573406745 1.0000000000
|
|
11 1 1 1 1
|
|
1.4647671655 1.0000000000
|
|
12 1 1 1 1
|
|
3.3119064948 1.0000000000
|
|
13 1 1 1 1
|
|
7.6019041253 1.0000000000
|
|
14 1 1 1 1
|
|
17.2328132727 1.0000000000
|
|
15 1 1 1 1
|
|
39.2038371622 1.0000000000
|
|
16 2 2 1 1
|
|
0.5350909544 1.0000000000
|
|
17 2 2 1 1
|
|
1.8967864530 1.0000000000
|
|
18 2 2 1 1
|
|
7.9209982613 1.0000000000
|
|
|
|
# RI basis set for Na, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 4.0e-07
|
|
Na RI_53_7_7_5_0_0_0_0_4.0e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.1247414801 1.0000000000
|
|
2 0 0 1 1
|
|
0.3256904798 1.0000000000
|
|
3 0 0 1 1
|
|
0.8470767392 1.0000000000
|
|
4 0 0 1 1
|
|
2.2079476147 1.0000000000
|
|
5 0 0 1 1
|
|
5.7684266876 1.0000000000
|
|
6 0 0 1 1
|
|
15.0345577476 1.0000000000
|
|
7 0 0 1 1
|
|
39.1956697446 1.0000000000
|
|
8 1 1 1 1
|
|
0.1235391887 1.0000000000
|
|
9 1 1 1 1
|
|
0.3250719389 1.0000000000
|
|
10 1 1 1 1
|
|
0.8367815015 1.0000000000
|
|
11 1 1 1 1
|
|
2.1995983366 1.0000000000
|
|
12 1 1 1 1
|
|
5.7797749039 1.0000000000
|
|
13 1 1 1 1
|
|
15.0227099816 1.0000000000
|
|
14 1 1 1 1
|
|
39.1977865283 1.0000000000
|
|
15 2 2 1 1
|
|
0.1248247045 1.0000000000
|
|
16 2 2 1 1
|
|
0.5530380922 1.0000000000
|
|
17 2 2 1 1
|
|
2.3054386286 1.0000000000
|
|
18 2 2 1 1
|
|
8.6282971214 1.0000000000
|
|
19 2 2 1 1
|
|
39.2607825858 1.0000000000
|
|
|
|
# RI basis set for Na, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 7.6e-08
|
|
Na RI_61_7_8_6_0_0_0_0_7.6e-08
|
|
21
|
|
1 0 0 1 1
|
|
0.1247377706 1.0000000000
|
|
2 0 0 1 1
|
|
0.3252437565 1.0000000000
|
|
3 0 0 1 1
|
|
0.8480470727 1.0000000000
|
|
4 0 0 1 1
|
|
2.2112148905 1.0000000000
|
|
5 0 0 1 1
|
|
5.7655659074 1.0000000000
|
|
6 0 0 1 1
|
|
15.0332518030 1.0000000000
|
|
7 0 0 1 1
|
|
39.1980012704 1.0000000000
|
|
8 1 1 1 1
|
|
0.1247377706 1.0000000000
|
|
9 1 1 1 1
|
|
0.2836287531 1.0000000000
|
|
10 1 1 1 1
|
|
0.6449150822 1.0000000000
|
|
11 1 1 1 1
|
|
1.4664079664 1.0000000000
|
|
12 1 1 1 1
|
|
3.3343185541 1.0000000000
|
|
13 1 1 1 1
|
|
7.5815738033 1.0000000000
|
|
14 1 1 1 1
|
|
17.2389831357 1.0000000000
|
|
15 1 1 1 1
|
|
39.1980012700 1.0000000000
|
|
16 2 2 1 1
|
|
0.1247377706 1.0000000000
|
|
17 2 2 1 1
|
|
0.3939591274 1.0000000000
|
|
18 2 2 1 1
|
|
1.2442405637 1.0000000000
|
|
19 2 2 1 1
|
|
3.9296832408 1.0000000000
|
|
20 2 2 1 1
|
|
12.4111131116 1.0000000000
|
|
21 2 2 1 1
|
|
39.1980012699 1.0000000000
|
|
|
|
# RI basis set for Mg, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 7.3e-03
|
|
Mg RI_22_3_3_2_0_0_0_0_7.3e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.8647551297 1.0000000000
|
|
2 0 0 1 1
|
|
1.8725380353 1.0000000000
|
|
3 0 0 1 1
|
|
5.1642627333 1.0000000000
|
|
4 1 1 1 1
|
|
0.1531752132 1.0000000000
|
|
5 1 1 1 1
|
|
1.2086036219 1.0000000000
|
|
6 1 1 1 1
|
|
8.7861703987 1.0000000000
|
|
7 2 2 1 1
|
|
0.2737491382 1.0000000000
|
|
8 2 2 1 1
|
|
15.0144251576 1.0000000000
|
|
|
|
# RI basis set for Mg, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 3.4e-03
|
|
Mg RI_30_3_4_3_0_0_0_0_3.4e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.9834649399 1.0000000000
|
|
2 0 0 1 1
|
|
1.2213388233 1.0000000000
|
|
3 0 0 1 1
|
|
3.7620122682 1.0000000000
|
|
4 1 1 1 1
|
|
0.1386477025 1.0000000000
|
|
5 1 1 1 1
|
|
0.3577979857 1.0000000000
|
|
6 1 1 1 1
|
|
1.7785879649 1.0000000000
|
|
7 1 1 1 1
|
|
6.8987846515 1.0000000000
|
|
8 2 2 1 1
|
|
0.2540716043 1.0000000000
|
|
9 2 2 1 1
|
|
1.0582558208 1.0000000000
|
|
10 2 2 1 1
|
|
9.4041288240 1.0000000000
|
|
|
|
# RI basis set for Mg, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 6.7e-04
|
|
Mg RI_45_7_7_2_1_0_0_0_6.7e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1232417282 1.0000000000
|
|
2 0 0 1 1
|
|
0.3191869674 1.0000000000
|
|
3 0 0 1 1
|
|
0.8257855919 1.0000000000
|
|
4 0 0 1 1
|
|
2.1544254626 1.0000000000
|
|
5 0 0 1 1
|
|
5.6665509399 1.0000000000
|
|
6 0 0 1 1
|
|
14.5933102414 1.0000000000
|
|
7 0 0 1 1
|
|
37.8154874990 1.0000000000
|
|
8 1 1 1 1
|
|
0.1259589336 1.0000000000
|
|
9 1 1 1 1
|
|
0.3391460231 1.0000000000
|
|
10 1 1 1 1
|
|
0.9168556980 1.0000000000
|
|
11 1 1 1 1
|
|
2.4861982914 1.0000000000
|
|
12 1 1 1 1
|
|
6.6926029784 1.0000000000
|
|
13 1 1 1 1
|
|
18.1383544977 1.0000000000
|
|
14 1 1 1 1
|
|
49.0073643669 1.0000000000
|
|
15 2 2 1 1
|
|
0.2959500877 1.0000000000
|
|
16 2 2 1 1
|
|
14.2006640753 1.0000000000
|
|
17 3 3 1 1
|
|
1.8415039371 1.0000000000
|
|
|
|
# RI basis set for Mg, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 4.3e-06
|
|
Mg RI_57_7_6_5_1_0_0_0_4.3e-06
|
|
19
|
|
1 0 0 1 1
|
|
0.1211512304 1.0000000000
|
|
2 0 0 1 1
|
|
0.2907126340 1.0000000000
|
|
3 0 0 1 1
|
|
0.9777397174 1.0000000000
|
|
4 0 0 1 1
|
|
2.0031226176 1.0000000000
|
|
5 0 0 1 1
|
|
4.5957694207 1.0000000000
|
|
6 0 0 1 1
|
|
16.1212814728 1.0000000000
|
|
7 0 0 1 1
|
|
49.6420534425 1.0000000000
|
|
8 1 1 1 1
|
|
0.1384952230 1.0000000000
|
|
9 1 1 1 1
|
|
0.3168469580 1.0000000000
|
|
10 1 1 1 1
|
|
1.6785803128 1.0000000000
|
|
11 1 1 1 1
|
|
3.2548067678 1.0000000000
|
|
12 1 1 1 1
|
|
9.3705587356 1.0000000000
|
|
13 1 1 1 1
|
|
46.7740614613 1.0000000000
|
|
14 2 2 1 1
|
|
0.2123587067 1.0000000000
|
|
15 2 2 1 1
|
|
0.9743536007 1.0000000000
|
|
16 2 2 1 1
|
|
2.3349156072 1.0000000000
|
|
17 2 2 1 1
|
|
8.8912126711 1.0000000000
|
|
18 2 2 1 1
|
|
41.2482062973 1.0000000000
|
|
19 3 3 1 1
|
|
1.9189171549 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.7e-02
|
|
Al RI_20_2_2_1_1_0_0_0_1.7e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.1306594166 1.0000000000
|
|
2 0 0 1 1
|
|
0.2199198643 1.0000000000
|
|
3 1 1 1 1
|
|
0.1219862373 1.0000000000
|
|
4 1 1 1 1
|
|
0.2716793000 1.0000000000
|
|
5 2 2 1 1
|
|
0.3778400091 1.0000000000
|
|
6 3 3 1 1
|
|
1.8990112609 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 2.6e-03
|
|
Al RI_20_4_2_2_0_0_0_0_2.6e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1935949743 1.0000000000
|
|
2 0 0 1 1
|
|
0.4383357921 1.0000000000
|
|
3 0 0 1 1
|
|
0.9630376167 1.0000000000
|
|
4 0 0 1 1
|
|
2.0432138833 1.0000000000
|
|
5 1 1 1 1
|
|
0.2093871069 1.0000000000
|
|
6 1 1 1 1
|
|
0.3913374586 1.0000000000
|
|
7 2 2 1 1
|
|
0.2389599186 1.0000000000
|
|
8 2 2 1 1
|
|
0.6466108262 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
Al RI_22_3_3_2_0_0_0_0_1.3e-04
|
|
8
|
|
1 0 0 1 1
|
|
0.1266280348 1.0000000000
|
|
2 0 0 1 1
|
|
0.3497373734 1.0000000000
|
|
3 0 0 1 1
|
|
1.1089858324 1.0000000000
|
|
4 1 1 1 1
|
|
0.1633700062 1.0000000000
|
|
5 1 1 1 1
|
|
0.3498596039 1.0000000000
|
|
6 1 1 1 1
|
|
0.5796781696 1.0000000000
|
|
7 2 2 1 1
|
|
0.2334756991 1.0000000000
|
|
8 2 2 1 1
|
|
0.5885899827 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 3.9e-05
|
|
Al RI_29_3_3_2_1_0_0_0_3.9e-05
|
|
9
|
|
1 0 0 1 1
|
|
0.1383071944 1.0000000000
|
|
2 0 0 1 1
|
|
0.4011448324 1.0000000000
|
|
3 0 0 1 1
|
|
0.6912627363 1.0000000000
|
|
4 1 1 1 1
|
|
0.1808143839 1.0000000000
|
|
5 1 1 1 1
|
|
0.3589129577 1.0000000000
|
|
6 1 1 1 1
|
|
0.7080957145 1.0000000000
|
|
7 2 2 1 1
|
|
0.2426804026 1.0000000000
|
|
8 2 2 1 1
|
|
0.5651078080 1.0000000000
|
|
9 3 3 1 1
|
|
0.5439099929 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.7e-05
|
|
Al RI_30_4_3_2_1_0_0_0_1.7e-05
|
|
10
|
|
1 0 0 1 1
|
|
0.1612303308 1.0000000000
|
|
2 0 0 1 1
|
|
0.3785703296 1.0000000000
|
|
3 0 0 1 1
|
|
0.9009186283 1.0000000000
|
|
4 0 0 1 1
|
|
1.9627298141 1.0000000000
|
|
5 1 1 1 1
|
|
0.2053437492 1.0000000000
|
|
6 1 1 1 1
|
|
0.3673118692 1.0000000000
|
|
7 1 1 1 1
|
|
0.5480382459 1.0000000000
|
|
8 2 2 1 1
|
|
0.2459993804 1.0000000000
|
|
9 2 2 1 1
|
|
0.5748531950 1.0000000000
|
|
10 3 3 1 1
|
|
0.3682270134 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 5.8e-06
|
|
Al RI_39_3_4_2_2_0_0_0_5.8e-06
|
|
11
|
|
1 0 0 1 1
|
|
0.1667310686 1.0000000000
|
|
2 0 0 1 1
|
|
0.3791816489 1.0000000000
|
|
3 0 0 1 1
|
|
0.6946719381 1.0000000000
|
|
4 1 1 1 1
|
|
0.1684422115 1.0000000000
|
|
5 1 1 1 1
|
|
0.3614875985 1.0000000000
|
|
6 1 1 1 1
|
|
0.7923997095 1.0000000000
|
|
7 1 1 1 1
|
|
1.8638147981 1.0000000000
|
|
8 2 2 1 1
|
|
0.2403794337 1.0000000000
|
|
9 2 2 1 1
|
|
0.5817096015 1.0000000000
|
|
10 3 3 1 1
|
|
0.2877993673 1.0000000000
|
|
11 3 3 1 1
|
|
1.4350645005 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.7e-06
|
|
Al RI_45_4_4_3_2_0_0_0_1.7e-06
|
|
13
|
|
1 0 0 1 1
|
|
0.1351351876 1.0000000000
|
|
2 0 0 1 1
|
|
0.4297727812 1.0000000000
|
|
3 0 0 1 1
|
|
1.1605879249 1.0000000000
|
|
4 0 0 1 1
|
|
1.9014119854 1.0000000000
|
|
5 1 1 1 1
|
|
0.1804719651 1.0000000000
|
|
6 1 1 1 1
|
|
0.3507361242 1.0000000000
|
|
7 1 1 1 1
|
|
0.6545520947 1.0000000000
|
|
8 1 1 1 1
|
|
1.5131780278 1.0000000000
|
|
9 2 2 1 1
|
|
0.2098580125 1.0000000000
|
|
10 2 2 1 1
|
|
0.5537683722 1.0000000000
|
|
11 2 2 1 1
|
|
1.2744221744 1.0000000000
|
|
12 3 3 1 1
|
|
0.1698869701 1.0000000000
|
|
13 3 3 1 1
|
|
0.7485893634 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 7.5e-07
|
|
Al RI_51_5_4_4_2_0_0_0_7.5e-07
|
|
15
|
|
1 0 0 1 1
|
|
0.1750796698 1.0000000000
|
|
2 0 0 1 1
|
|
0.3287167357 1.0000000000
|
|
3 0 0 1 1
|
|
0.6166233286 1.0000000000
|
|
4 0 0 1 1
|
|
1.1248757517 1.0000000000
|
|
5 0 0 1 1
|
|
2.0206337688 1.0000000000
|
|
6 1 1 1 1
|
|
0.1685789177 1.0000000000
|
|
7 1 1 1 1
|
|
0.3663403748 1.0000000000
|
|
8 1 1 1 1
|
|
0.7414806616 1.0000000000
|
|
9 1 1 1 1
|
|
1.7740018132 1.0000000000
|
|
10 2 2 1 1
|
|
0.2137406417 1.0000000000
|
|
11 2 2 1 1
|
|
0.4528924761 1.0000000000
|
|
12 2 2 1 1
|
|
0.8999113604 1.0000000000
|
|
13 2 2 1 1
|
|
2.0099011153 1.0000000000
|
|
14 3 3 1 1
|
|
0.2660237930 1.0000000000
|
|
15 3 3 1 1
|
|
0.8057132959 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.8e-07
|
|
Al RI_59_5_5_5_2_0_0_0_1.8e-07
|
|
17
|
|
1 0 0 1 1
|
|
0.1726446922 1.0000000000
|
|
2 0 0 1 1
|
|
0.3266675983 1.0000000000
|
|
3 0 0 1 1
|
|
0.6188110639 1.0000000000
|
|
4 0 0 1 1
|
|
1.1311636462 1.0000000000
|
|
5 0 0 1 1
|
|
2.0277237432 1.0000000000
|
|
6 1 1 1 1
|
|
0.1727516779 1.0000000000
|
|
7 1 1 1 1
|
|
0.3334677256 1.0000000000
|
|
8 1 1 1 1
|
|
0.6210680196 1.0000000000
|
|
9 1 1 1 1
|
|
1.1248671086 1.0000000000
|
|
10 1 1 1 1
|
|
2.0182514736 1.0000000000
|
|
11 2 2 1 1
|
|
0.2119318252 1.0000000000
|
|
12 2 2 1 1
|
|
0.3562597453 1.0000000000
|
|
13 2 2 1 1
|
|
0.6291099177 1.0000000000
|
|
14 2 2 1 1
|
|
1.1343434713 1.0000000000
|
|
15 2 2 1 1
|
|
2.0284811910 1.0000000000
|
|
16 3 3 1 1
|
|
0.2679311952 1.0000000000
|
|
17 3 3 1 1
|
|
0.6298075076 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 8.0e-08
|
|
Al RI_87_7_6_5_4_1_0_0_8.0e-08
|
|
23
|
|
1 0 0 1 1
|
|
0.1956712500 1.0000000000
|
|
2 0 0 1 1
|
|
0.2887696937 1.0000000000
|
|
3 0 0 1 1
|
|
0.4261634553 1.0000000000
|
|
4 0 0 1 1
|
|
0.6289278086 1.0000000000
|
|
5 0 0 1 1
|
|
0.9281654340 1.0000000000
|
|
6 0 0 1 1
|
|
1.3697773592 1.0000000000
|
|
7 0 0 1 1
|
|
2.0215038667 1.0000000000
|
|
8 1 1 1 1
|
|
0.1956712497 1.0000000000
|
|
9 1 1 1 1
|
|
0.3121451063 1.0000000000
|
|
10 1 1 1 1
|
|
0.4979503502 1.0000000000
|
|
11 1 1 1 1
|
|
0.7943566828 1.0000000000
|
|
12 1 1 1 1
|
|
1.2671997102 1.0000000000
|
|
13 1 1 1 1
|
|
2.0215038665 1.0000000000
|
|
14 2 2 1 1
|
|
0.1956712500 1.0000000000
|
|
15 2 2 1 1
|
|
0.3508034926 1.0000000000
|
|
16 2 2 1 1
|
|
0.6289278086 1.0000000000
|
|
17 2 2 1 1
|
|
1.1275548754 1.0000000000
|
|
18 2 2 1 1
|
|
2.0215038666 1.0000000000
|
|
19 3 3 1 1
|
|
0.1956712501 1.0000000000
|
|
20 3 3 1 1
|
|
0.4261634553 1.0000000000
|
|
21 3 3 1 1
|
|
0.9281654340 1.0000000000
|
|
22 3 3 1 1
|
|
2.0215038667 1.0000000000
|
|
23 4 4 1 1
|
|
1.1085875566 1.0000000000
|
|
|
|
# RI basis set for Al, GTH-PBE-q3 pseudo, relative accuracy of RI-MP2: 1.8e-08
|
|
Al RI_104_7_7_6_4_2_0_0_1.8e-08
|
|
26
|
|
1 0 0 1 1
|
|
0.1956712500 1.0000000000
|
|
2 0 0 1 1
|
|
0.2887696937 1.0000000000
|
|
3 0 0 1 1
|
|
0.4261634553 1.0000000000
|
|
4 0 0 1 1
|
|
0.6289278086 1.0000000000
|
|
5 0 0 1 1
|
|
0.9281654340 1.0000000000
|
|
6 0 0 1 1
|
|
1.3697773592 1.0000000000
|
|
7 0 0 1 1
|
|
2.0215038667 1.0000000000
|
|
8 1 1 1 1
|
|
0.1956712500 1.0000000000
|
|
9 1 1 1 1
|
|
0.2887696937 1.0000000000
|
|
10 1 1 1 1
|
|
0.4261634553 1.0000000000
|
|
11 1 1 1 1
|
|
0.6289278086 1.0000000000
|
|
12 1 1 1 1
|
|
0.9281654340 1.0000000000
|
|
13 1 1 1 1
|
|
1.3697773592 1.0000000000
|
|
14 1 1 1 1
|
|
2.0215038667 1.0000000000
|
|
15 2 2 1 1
|
|
0.1956712500 1.0000000000
|
|
16 2 2 1 1
|
|
0.3121451064 1.0000000000
|
|
17 2 2 1 1
|
|
0.4979503503 1.0000000000
|
|
18 2 2 1 1
|
|
0.7943566829 1.0000000000
|
|
19 2 2 1 1
|
|
1.2671997104 1.0000000000
|
|
20 2 2 1 1
|
|
2.0215038667 1.0000000000
|
|
21 3 3 1 1
|
|
0.1956712500 1.0000000000
|
|
22 3 3 1 1
|
|
0.4261634553 1.0000000000
|
|
23 3 3 1 1
|
|
0.9281654340 1.0000000000
|
|
24 3 3 1 1
|
|
2.0215038667 1.0000000000
|
|
25 4 4 1 1
|
|
0.1956712502 1.0000000000
|
|
26 4 4 1 1
|
|
2.0215038656 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
Si RI_20_4_2_2_0_0_0_0_1.1e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.2676032572 1.0000000000
|
|
2 0 0 1 1
|
|
0.5775372495 1.0000000000
|
|
3 0 0 1 1
|
|
1.3088585897 1.0000000000
|
|
4 0 0 1 1
|
|
3.2271089661 1.0000000000
|
|
5 1 1 1 1
|
|
0.2214212494 1.0000000000
|
|
6 1 1 1 1
|
|
0.6128694047 1.0000000000
|
|
7 2 2 1 1
|
|
0.3162527529 1.0000000000
|
|
8 2 2 1 1
|
|
0.9539599315 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.6e-03
|
|
Si RI_26_3_2_2_1_0_0_0_1.6e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.2399530284 1.0000000000
|
|
2 0 0 1 1
|
|
0.5462783147 1.0000000000
|
|
3 0 0 1 1
|
|
1.4351937880 1.0000000000
|
|
4 1 1 1 1
|
|
0.3249415723 1.0000000000
|
|
5 1 1 1 1
|
|
0.5055272958 1.0000000000
|
|
6 2 2 1 1
|
|
0.3837709940 1.0000000000
|
|
7 2 2 1 1
|
|
0.9124700120 1.0000000000
|
|
8 3 3 1 1
|
|
0.5411034424 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 5.5e-04
|
|
Si RI_33_4_4_2_1_0_0_0_5.5e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.2689398221 1.0000000000
|
|
2 0 0 1 1
|
|
0.5365770662 1.0000000000
|
|
3 0 0 1 1
|
|
1.0791963230 1.0000000000
|
|
4 0 0 1 1
|
|
2.4701747301 1.0000000000
|
|
5 1 1 1 1
|
|
0.2279134442 1.0000000000
|
|
6 1 1 1 1
|
|
0.3318842332 1.0000000000
|
|
7 1 1 1 1
|
|
0.8844920602 1.0000000000
|
|
8 1 1 1 1
|
|
2.8023126766 1.0000000000
|
|
9 2 2 1 1
|
|
0.3720653894 1.0000000000
|
|
10 2 2 1 1
|
|
0.8524965674 1.0000000000
|
|
11 3 3 1 1
|
|
0.4683026459 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.0e-04
|
|
Si RI_37_4_3_2_2_0_0_0_2.0e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.2424982646 1.0000000000
|
|
2 0 0 1 1
|
|
0.6521157607 1.0000000000
|
|
3 0 0 1 1
|
|
0.8652716478 1.0000000000
|
|
4 0 0 1 1
|
|
2.5943830799 1.0000000000
|
|
5 1 1 1 1
|
|
0.3057806976 1.0000000000
|
|
6 1 1 1 1
|
|
0.4582557645 1.0000000000
|
|
7 1 1 1 1
|
|
0.6403671860 1.0000000000
|
|
8 2 2 1 1
|
|
0.4013309920 1.0000000000
|
|
9 2 2 1 1
|
|
0.7564028588 1.0000000000
|
|
10 3 3 1 1
|
|
0.4207424214 1.0000000000
|
|
11 3 3 1 1
|
|
0.7253913910 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.6e-05
|
|
Si RI_40_4_4_2_2_0_0_0_4.6e-05
|
|
12
|
|
1 0 0 1 1
|
|
0.2438171574 1.0000000000
|
|
2 0 0 1 1
|
|
0.6759696764 1.0000000000
|
|
3 0 0 1 1
|
|
0.8765364411 1.0000000000
|
|
4 0 0 1 1
|
|
2.5887484755 1.0000000000
|
|
5 1 1 1 1
|
|
0.2391536424 1.0000000000
|
|
6 1 1 1 1
|
|
0.4659330910 1.0000000000
|
|
7 1 1 1 1
|
|
0.9075755505 1.0000000000
|
|
8 1 1 1 1
|
|
1.7709250065 1.0000000000
|
|
9 2 2 1 1
|
|
0.3865901485 1.0000000000
|
|
10 2 2 1 1
|
|
0.8046966307 1.0000000000
|
|
11 3 3 1 1
|
|
0.3500908071 1.0000000000
|
|
12 3 3 1 1
|
|
0.9677019990 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.0e-05
|
|
Si RI_45_4_4_3_2_0_0_0_2.0e-05
|
|
13
|
|
1 0 0 1 1
|
|
0.2404331630 1.0000000000
|
|
2 0 0 1 1
|
|
0.5718191557 1.0000000000
|
|
3 0 0 1 1
|
|
0.8673500849 1.0000000000
|
|
4 0 0 1 1
|
|
2.5688973608 1.0000000000
|
|
5 1 1 1 1
|
|
0.2350884969 1.0000000000
|
|
6 1 1 1 1
|
|
0.4622030563 1.0000000000
|
|
7 1 1 1 1
|
|
0.9084724498 1.0000000000
|
|
8 1 1 1 1
|
|
1.7886745870 1.0000000000
|
|
9 2 2 1 1
|
|
0.3594153816 1.0000000000
|
|
10 2 2 1 1
|
|
0.8741010721 1.0000000000
|
|
11 2 2 1 1
|
|
1.4079718371 1.0000000000
|
|
12 3 3 1 1
|
|
0.3796433026 1.0000000000
|
|
13 3 3 1 1
|
|
1.0158479347 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 6.5e-06
|
|
Si RI_46_5_4_3_2_0_0_0_6.5e-06
|
|
14
|
|
1 0 0 1 1
|
|
0.2101538143 1.0000000000
|
|
2 0 0 1 1
|
|
0.4950571754 1.0000000000
|
|
3 0 0 1 1
|
|
1.0892028374 1.0000000000
|
|
4 0 0 1 1
|
|
2.1759579914 1.0000000000
|
|
5 0 0 1 1
|
|
4.4757817008 1.0000000000
|
|
6 1 1 1 1
|
|
0.2434065100 1.0000000000
|
|
7 1 1 1 1
|
|
0.4005727529 1.0000000000
|
|
8 1 1 1 1
|
|
0.8122412446 1.0000000000
|
|
9 1 1 1 1
|
|
1.9006269449 1.0000000000
|
|
10 2 2 1 1
|
|
0.3195679030 1.0000000000
|
|
11 2 2 1 1
|
|
0.7781203222 1.0000000000
|
|
12 2 2 1 1
|
|
0.9268077086 1.0000000000
|
|
13 3 3 1 1
|
|
0.3850543109 1.0000000000
|
|
14 3 3 1 1
|
|
0.9593737607 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.6e-06
|
|
Si RI_47_6_4_3_2_0_0_0_2.6e-06
|
|
15
|
|
1 0 0 1 1
|
|
0.1271555195 1.0000000000
|
|
2 0 0 1 1
|
|
0.2549271331 1.0000000000
|
|
3 0 0 1 1
|
|
0.5152006247 1.0000000000
|
|
4 0 0 1 1
|
|
0.9563357450 1.0000000000
|
|
5 0 0 1 1
|
|
1.9033615324 1.0000000000
|
|
6 0 0 1 1
|
|
3.9832332035 1.0000000000
|
|
7 1 1 1 1
|
|
0.2266944418 1.0000000000
|
|
8 1 1 1 1
|
|
0.4625614141 1.0000000000
|
|
9 1 1 1 1
|
|
0.8336461353 1.0000000000
|
|
10 1 1 1 1
|
|
1.5673313668 1.0000000000
|
|
11 2 2 1 1
|
|
0.2225059368 1.0000000000
|
|
12 2 2 1 1
|
|
0.4820725131 1.0000000000
|
|
13 2 2 1 1
|
|
0.8201916261 1.0000000000
|
|
14 3 3 1 1
|
|
0.3956675085 1.0000000000
|
|
15 3 3 1 1
|
|
0.9013272494 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.3e-06
|
|
Si RI_52_6_4_4_2_0_0_0_1.3e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.1646340409 1.0000000000
|
|
2 0 0 1 1
|
|
0.3676011210 1.0000000000
|
|
3 0 0 1 1
|
|
0.6753097634 1.0000000000
|
|
4 0 0 1 1
|
|
1.0982827451 1.0000000000
|
|
5 0 0 1 1
|
|
2.0352485773 1.0000000000
|
|
6 0 0 1 1
|
|
4.1006409976 1.0000000000
|
|
7 1 1 1 1
|
|
0.2128589144 1.0000000000
|
|
8 1 1 1 1
|
|
0.4748215474 1.0000000000
|
|
9 1 1 1 1
|
|
0.8186830171 1.0000000000
|
|
10 1 1 1 1
|
|
1.4332305484 1.0000000000
|
|
11 2 2 1 1
|
|
0.2136643315 1.0000000000
|
|
12 2 2 1 1
|
|
0.4813675321 1.0000000000
|
|
13 2 2 1 1
|
|
0.8645687445 1.0000000000
|
|
14 2 2 1 1
|
|
2.9850727372 1.0000000000
|
|
15 3 3 1 1
|
|
0.3776458090 1.0000000000
|
|
16 3 3 1 1
|
|
0.9619356595 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 6.2e-07
|
|
Si RI_67_7_7_5_2_0_0_0_6.2e-07
|
|
21
|
|
1 0 0 1 1
|
|
0.1648589451 1.0000000000
|
|
2 0 0 1 1
|
|
0.2881498551 1.0000000000
|
|
3 0 0 1 1
|
|
0.4859566779 1.0000000000
|
|
4 0 0 1 1
|
|
0.8219338629 1.0000000000
|
|
5 0 0 1 1
|
|
1.4388979236 1.0000000000
|
|
6 0 0 1 1
|
|
2.5399602367 1.0000000000
|
|
7 0 0 1 1
|
|
4.4382762496 1.0000000000
|
|
8 1 1 1 1
|
|
0.2089909751 1.0000000000
|
|
9 1 1 1 1
|
|
0.3265836126 1.0000000000
|
|
10 1 1 1 1
|
|
0.5797955462 1.0000000000
|
|
11 1 1 1 1
|
|
0.9750627812 1.0000000000
|
|
12 1 1 1 1
|
|
1.6091292742 1.0000000000
|
|
13 1 1 1 1
|
|
2.7076347736 1.0000000000
|
|
14 1 1 1 1
|
|
4.6050121077 1.0000000000
|
|
15 2 2 1 1
|
|
0.1883630180 1.0000000000
|
|
16 2 2 1 1
|
|
0.5025081380 1.0000000000
|
|
17 2 2 1 1
|
|
0.9856092933 1.0000000000
|
|
18 2 2 1 1
|
|
1.8440091214 1.0000000000
|
|
19 2 2 1 1
|
|
4.3700793493 1.0000000000
|
|
20 3 3 1 1
|
|
0.3766331518 1.0000000000
|
|
21 3 3 1 1
|
|
1.0858323279 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.1e-07
|
|
Si RI_77_7_8_5_3_0_0_0_2.1e-07
|
|
23
|
|
1 0 0 1 1
|
|
0.1613699864 1.0000000000
|
|
2 0 0 1 1
|
|
0.2820701146 1.0000000000
|
|
3 0 0 1 1
|
|
0.4662413256 1.0000000000
|
|
4 0 0 1 1
|
|
0.7824336543 1.0000000000
|
|
5 0 0 1 1
|
|
1.3890178851 1.0000000000
|
|
6 0 0 1 1
|
|
2.4982906725 1.0000000000
|
|
7 0 0 1 1
|
|
4.4073920593 1.0000000000
|
|
8 1 1 1 1
|
|
0.2027502802 1.0000000000
|
|
9 1 1 1 1
|
|
0.3160325724 1.0000000000
|
|
10 1 1 1 1
|
|
0.5031027418 1.0000000000
|
|
11 1 1 1 1
|
|
0.7814454873 1.0000000000
|
|
12 1 1 1 1
|
|
1.1838283609 1.0000000000
|
|
13 1 1 1 1
|
|
1.8291279452 1.0000000000
|
|
14 1 1 1 1
|
|
2.8829413263 1.0000000000
|
|
15 1 1 1 1
|
|
4.5617864452 1.0000000000
|
|
16 2 2 1 1
|
|
0.1927779395 1.0000000000
|
|
17 2 2 1 1
|
|
0.5015986432 1.0000000000
|
|
18 2 2 1 1
|
|
0.9281873013 1.0000000000
|
|
19 2 2 1 1
|
|
1.6154977245 1.0000000000
|
|
20 2 2 1 1
|
|
4.2084060931 1.0000000000
|
|
21 3 3 1 1
|
|
0.2724994198 1.0000000000
|
|
22 3 3 1 1
|
|
0.7241096843 1.0000000000
|
|
23 3 3 1 1
|
|
1.2659680814 1.0000000000
|
|
|
|
# RI basis set for Si, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 8.3e-08
|
|
Si RI_92_7_8_8_3_0_0_0_8.3e-08
|
|
26
|
|
1 0 0 1 1
|
|
0.1637907302 1.0000000000
|
|
2 0 0 1 1
|
|
0.2705788935 1.0000000000
|
|
3 0 0 1 1
|
|
0.4001089034 1.0000000000
|
|
4 0 0 1 1
|
|
0.6757291066 1.0000000000
|
|
5 0 0 1 1
|
|
1.1719266741 1.0000000000
|
|
6 0 0 1 1
|
|
2.1218607055 1.0000000000
|
|
7 0 0 1 1
|
|
3.9928933406 1.0000000000
|
|
8 1 1 1 1
|
|
0.2057321669 1.0000000000
|
|
9 1 1 1 1
|
|
0.3244039192 1.0000000000
|
|
10 1 1 1 1
|
|
0.5115286753 1.0000000000
|
|
11 1 1 1 1
|
|
0.8065919371 1.0000000000
|
|
12 1 1 1 1
|
|
1.2718554884 1.0000000000
|
|
13 1 1 1 1
|
|
2.0054953549 1.0000000000
|
|
14 1 1 1 1
|
|
3.1623180898 1.0000000000
|
|
15 1 1 1 1
|
|
4.9864267582 1.0000000000
|
|
16 2 2 1 1
|
|
0.1794924651 1.0000000000
|
|
17 2 2 1 1
|
|
0.2813857994 1.0000000000
|
|
18 2 2 1 1
|
|
0.4491859672 1.0000000000
|
|
19 2 2 1 1
|
|
0.7014755801 1.0000000000
|
|
20 2 2 1 1
|
|
1.1013324808 1.0000000000
|
|
21 2 2 1 1
|
|
1.7599186695 1.0000000000
|
|
22 2 2 1 1
|
|
2.8131820498 1.0000000000
|
|
23 2 2 1 1
|
|
4.4891435794 1.0000000000
|
|
24 3 3 1 1
|
|
0.2527763114 1.0000000000
|
|
25 3 3 1 1
|
|
0.5262452303 1.0000000000
|
|
26 3 3 1 1
|
|
1.0955695928 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.1e-02
|
|
P RI_20_4_2_2_0_0_0_0_2.1e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.2887491143 1.0000000000
|
|
2 0 0 1 1
|
|
0.6515075273 1.0000000000
|
|
3 0 0 1 1
|
|
1.4374753119 1.0000000000
|
|
4 0 0 1 1
|
|
3.1300944616 1.0000000000
|
|
5 1 1 1 1
|
|
0.1526390238 1.0000000000
|
|
6 1 1 1 1
|
|
1.0569874463 1.0000000000
|
|
7 2 2 1 1
|
|
0.2878352793 1.0000000000
|
|
8 2 2 1 1
|
|
1.1670300054 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 5.7e-03
|
|
P RI_25_2_2_2_1_0_0_0_5.7e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.1502661427 1.0000000000
|
|
2 0 0 1 1
|
|
0.6440038215 1.0000000000
|
|
3 1 1 1 1
|
|
0.4542593033 1.0000000000
|
|
4 1 1 1 1
|
|
0.7821176348 1.0000000000
|
|
5 2 2 1 1
|
|
0.3987336099 1.0000000000
|
|
6 2 2 1 1
|
|
1.1283404788 1.0000000000
|
|
7 3 3 1 1
|
|
0.6631056446 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.7e-03
|
|
P RI_29_3_3_2_1_0_0_0_2.7e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.1761315260 1.0000000000
|
|
2 0 0 1 1
|
|
0.2704536190 1.0000000000
|
|
3 0 0 1 1
|
|
0.4001902946 1.0000000000
|
|
4 1 1 1 1
|
|
0.1566398103 1.0000000000
|
|
5 1 1 1 1
|
|
0.4969615126 1.0000000000
|
|
6 1 1 1 1
|
|
1.1130838426 1.0000000000
|
|
7 2 2 1 1
|
|
0.3565225610 1.0000000000
|
|
8 2 2 1 1
|
|
0.8191499006 1.0000000000
|
|
9 3 3 1 1
|
|
0.6863191884 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
P RI_34_4_2_2_2_0_0_0_1.1e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.2722029783 1.0000000000
|
|
2 0 0 1 1
|
|
0.7873026124 1.0000000000
|
|
3 0 0 1 1
|
|
1.1780403683 1.0000000000
|
|
4 0 0 1 1
|
|
3.5647755515 1.0000000000
|
|
5 1 1 1 1
|
|
0.2857880268 1.0000000000
|
|
6 1 1 1 1
|
|
0.6264559788 1.0000000000
|
|
7 2 2 1 1
|
|
0.4118189808 1.0000000000
|
|
8 2 2 1 1
|
|
0.8956141995 1.0000000000
|
|
9 3 3 1 1
|
|
0.3971187258 1.0000000000
|
|
10 3 3 1 1
|
|
0.9531909590 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 4.2e-04
|
|
P RI_36_3_3_2_2_0_0_0_4.2e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.3835932715 1.0000000000
|
|
2 0 0 1 1
|
|
0.5577953526 1.0000000000
|
|
3 0 0 1 1
|
|
0.9732316487 1.0000000000
|
|
4 1 1 1 1
|
|
0.3152798607 1.0000000000
|
|
5 1 1 1 1
|
|
0.7597619930 1.0000000000
|
|
6 1 1 1 1
|
|
1.9988063269 1.0000000000
|
|
7 2 2 1 1
|
|
0.4306291871 1.0000000000
|
|
8 2 2 1 1
|
|
0.9360134269 1.0000000000
|
|
9 3 3 1 1
|
|
0.4376351611 1.0000000000
|
|
10 3 3 1 1
|
|
1.0823151534 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 4.7e-05
|
|
P RI_40_4_4_2_2_0_0_0_4.7e-05
|
|
12
|
|
1 0 0 1 1
|
|
0.3408793545 1.0000000000
|
|
2 0 0 1 1
|
|
0.6061504225 1.0000000000
|
|
3 0 0 1 1
|
|
1.1123179635 1.0000000000
|
|
4 0 0 1 1
|
|
2.0868381672 1.0000000000
|
|
5 1 1 1 1
|
|
0.2182188269 1.0000000000
|
|
6 1 1 1 1
|
|
0.4868315558 1.0000000000
|
|
7 1 1 1 1
|
|
0.9485276840 1.0000000000
|
|
8 1 1 1 1
|
|
2.3382212779 1.0000000000
|
|
9 2 2 1 1
|
|
0.4535303171 1.0000000000
|
|
10 2 2 1 1
|
|
0.9039289290 1.0000000000
|
|
11 3 3 1 1
|
|
0.4316820313 1.0000000000
|
|
12 3 3 1 1
|
|
1.1421886064 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.8e-05
|
|
P RI_46_5_4_3_2_0_0_0_1.8e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.2900980560 1.0000000000
|
|
2 0 0 1 1
|
|
0.5140293085 1.0000000000
|
|
3 0 0 1 1
|
|
0.9928338050 1.0000000000
|
|
4 0 0 1 1
|
|
2.2567440139 1.0000000000
|
|
5 0 0 1 1
|
|
5.1188067533 1.0000000000
|
|
6 1 1 1 1
|
|
0.3165498895 1.0000000000
|
|
7 1 1 1 1
|
|
0.5044943020 1.0000000000
|
|
8 1 1 1 1
|
|
0.9991578384 1.0000000000
|
|
9 1 1 1 1
|
|
2.5707825513 1.0000000000
|
|
10 2 2 1 1
|
|
0.4289606403 1.0000000000
|
|
11 2 2 1 1
|
|
0.7437965804 1.0000000000
|
|
12 2 2 1 1
|
|
1.5549675739 1.0000000000
|
|
13 3 3 1 1
|
|
0.4297006528 1.0000000000
|
|
14 3 3 1 1
|
|
1.2242742271 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.6e-06
|
|
P RI_47_6_4_3_2_0_0_0_2.6e-06
|
|
15
|
|
1 0 0 1 1
|
|
0.2324103907 1.0000000000
|
|
2 0 0 1 1
|
|
0.4433751355 1.0000000000
|
|
3 0 0 1 1
|
|
0.8096756043 1.0000000000
|
|
4 0 0 1 1
|
|
1.4909477656 1.0000000000
|
|
5 0 0 1 1
|
|
2.8620674577 1.0000000000
|
|
6 0 0 1 1
|
|
5.5899832555 1.0000000000
|
|
7 1 1 1 1
|
|
0.2890131073 1.0000000000
|
|
8 1 1 1 1
|
|
0.5058142604 1.0000000000
|
|
9 1 1 1 1
|
|
1.0030297835 1.0000000000
|
|
10 1 1 1 1
|
|
2.5691486456 1.0000000000
|
|
11 2 2 1 1
|
|
0.3228794146 1.0000000000
|
|
12 2 2 1 1
|
|
0.5360025955 1.0000000000
|
|
13 2 2 1 1
|
|
0.9009299438 1.0000000000
|
|
14 3 3 1 1
|
|
0.4715144114 1.0000000000
|
|
15 3 3 1 1
|
|
1.2710101914 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 4.3e-07
|
|
P RI_51_5_4_4_2_0_0_0_4.3e-07
|
|
15
|
|
1 0 0 1 1
|
|
0.1774052990 1.0000000000
|
|
2 0 0 1 1
|
|
0.3449680095 1.0000000000
|
|
3 0 0 1 1
|
|
0.7534578910 1.0000000000
|
|
4 0 0 1 1
|
|
1.8608271324 1.0000000000
|
|
5 0 0 1 1
|
|
4.8963709310 1.0000000000
|
|
6 1 1 1 1
|
|
0.2510830021 1.0000000000
|
|
7 1 1 1 1
|
|
0.4644248229 1.0000000000
|
|
8 1 1 1 1
|
|
0.9366007619 1.0000000000
|
|
9 1 1 1 1
|
|
1.8641840187 1.0000000000
|
|
10 2 2 1 1
|
|
0.2294150957 1.0000000000
|
|
11 2 2 1 1
|
|
0.4840334284 1.0000000000
|
|
12 2 2 1 1
|
|
1.0486704168 1.0000000000
|
|
13 2 2 1 1
|
|
4.5267657162 1.0000000000
|
|
14 3 3 1 1
|
|
0.4558166213 1.0000000000
|
|
15 3 3 1 1
|
|
1.2440902273 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.8e-07
|
|
P RI_67_7_4_4_4_0_0_0_1.8e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.1921221983 1.0000000000
|
|
2 0 0 1 1
|
|
0.3340269162 1.0000000000
|
|
3 0 0 1 1
|
|
0.5836966298 1.0000000000
|
|
4 0 0 1 1
|
|
1.0271720488 1.0000000000
|
|
5 0 0 1 1
|
|
1.8066806917 1.0000000000
|
|
6 0 0 1 1
|
|
3.1707148573 1.0000000000
|
|
7 0 0 1 1
|
|
5.5650774071 1.0000000000
|
|
8 1 1 1 1
|
|
0.2553912878 1.0000000000
|
|
9 1 1 1 1
|
|
0.4971158763 1.0000000000
|
|
10 1 1 1 1
|
|
0.9713720589 1.0000000000
|
|
11 1 1 1 1
|
|
1.8970539373 1.0000000000
|
|
12 2 2 1 1
|
|
0.2289349237 1.0000000000
|
|
13 2 2 1 1
|
|
0.5046040583 1.0000000000
|
|
14 2 2 1 1
|
|
1.0364040293 1.0000000000
|
|
15 2 2 1 1
|
|
4.3269206000 1.0000000000
|
|
16 3 3 1 1
|
|
0.1469610303 1.0000000000
|
|
17 3 3 1 1
|
|
0.4392440694 1.0000000000
|
|
18 3 3 1 1
|
|
1.0833749663 1.0000000000
|
|
19 3 3 1 1
|
|
3.3625730378 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 8.3e-08
|
|
P RI_78_6_7_6_3_0_0_0_8.3e-08
|
|
22
|
|
1 0 0 1 1
|
|
0.1525323431 1.0000000000
|
|
2 0 0 1 1
|
|
0.4051944216 1.0000000000
|
|
3 0 0 1 1
|
|
0.8454318673 1.0000000000
|
|
4 0 0 1 1
|
|
1.4856733544 1.0000000000
|
|
5 0 0 1 1
|
|
2.7485484118 1.0000000000
|
|
6 0 0 1 1
|
|
5.4295714684 1.0000000000
|
|
7 1 1 1 1
|
|
0.2203917707 1.0000000000
|
|
8 1 1 1 1
|
|
0.3043039376 1.0000000000
|
|
9 1 1 1 1
|
|
0.6575521066 1.0000000000
|
|
10 1 1 1 1
|
|
1.1868008080 1.0000000000
|
|
11 1 1 1 1
|
|
1.9550775155 1.0000000000
|
|
12 1 1 1 1
|
|
3.2740077337 1.0000000000
|
|
13 1 1 1 1
|
|
5.6665105835 1.0000000000
|
|
14 2 2 1 1
|
|
0.2050460589 1.0000000000
|
|
15 2 2 1 1
|
|
0.4509992758 1.0000000000
|
|
16 2 2 1 1
|
|
0.7513282542 1.0000000000
|
|
17 2 2 1 1
|
|
1.1214878480 1.0000000000
|
|
18 2 2 1 1
|
|
2.5546265259 1.0000000000
|
|
19 2 2 1 1
|
|
5.4164655075 1.0000000000
|
|
20 3 3 1 1
|
|
0.4292909574 1.0000000000
|
|
21 3 3 1 1
|
|
0.9117667588 1.0000000000
|
|
22 3 3 1 1
|
|
1.9364922497 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 3.9e-08
|
|
P RI_98_7_7_7_5_0_0_0_3.9e-08
|
|
26
|
|
1 0 0 1 1
|
|
0.1894458580 1.0000000000
|
|
2 0 0 1 1
|
|
0.3327592237 1.0000000000
|
|
3 0 0 1 1
|
|
0.5844873151 1.0000000000
|
|
4 0 0 1 1
|
|
1.0266444835 1.0000000000
|
|
5 0 0 1 1
|
|
1.8032878870 1.0000000000
|
|
6 0 0 1 1
|
|
3.1674520788 1.0000000000
|
|
7 0 0 1 1
|
|
5.5635890108 1.0000000000
|
|
8 1 1 1 1
|
|
0.1894458584 1.0000000000
|
|
9 1 1 1 1
|
|
0.3327592239 1.0000000000
|
|
10 1 1 1 1
|
|
0.5844873153 1.0000000000
|
|
11 1 1 1 1
|
|
1.0266444838 1.0000000000
|
|
12 1 1 1 1
|
|
1.8032878873 1.0000000000
|
|
13 1 1 1 1
|
|
3.1674520790 1.0000000000
|
|
14 1 1 1 1
|
|
5.5635890110 1.0000000000
|
|
15 2 2 1 1
|
|
0.1894458584 1.0000000000
|
|
16 2 2 1 1
|
|
0.3327592239 1.0000000000
|
|
17 2 2 1 1
|
|
0.5844873151 1.0000000000
|
|
18 2 2 1 1
|
|
1.0266444835 1.0000000000
|
|
19 2 2 1 1
|
|
1.8032878871 1.0000000000
|
|
20 2 2 1 1
|
|
3.1674520789 1.0000000000
|
|
21 2 2 1 1
|
|
5.5635890109 1.0000000000
|
|
22 3 3 1 1
|
|
0.1894458581 1.0000000000
|
|
23 3 3 1 1
|
|
0.4410142278 1.0000000000
|
|
24 3 3 1 1
|
|
1.0266444853 1.0000000000
|
|
25 3 3 1 1
|
|
2.3899430842 1.0000000000
|
|
26 3 3 1 1
|
|
5.5635890084 1.0000000000
|
|
|
|
# RI basis set for P, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.6e-08
|
|
P RI_105_7_7_7_6_0_0_0_1.6e-08
|
|
27
|
|
1 0 0 1 1
|
|
0.1894458580 1.0000000000
|
|
2 0 0 1 1
|
|
0.3327592237 1.0000000000
|
|
3 0 0 1 1
|
|
0.5844873151 1.0000000000
|
|
4 0 0 1 1
|
|
1.0266444835 1.0000000000
|
|
5 0 0 1 1
|
|
1.8032878870 1.0000000000
|
|
6 0 0 1 1
|
|
3.1674520788 1.0000000000
|
|
7 0 0 1 1
|
|
5.5635890108 1.0000000000
|
|
8 1 1 1 1
|
|
0.1894458583 1.0000000000
|
|
9 1 1 1 1
|
|
0.3327592239 1.0000000000
|
|
10 1 1 1 1
|
|
0.5844873152 1.0000000000
|
|
11 1 1 1 1
|
|
1.0266444836 1.0000000000
|
|
12 1 1 1 1
|
|
1.8032878871 1.0000000000
|
|
13 1 1 1 1
|
|
3.1674520789 1.0000000000
|
|
14 1 1 1 1
|
|
5.5635890109 1.0000000000
|
|
15 2 2 1 1
|
|
0.1894458584 1.0000000000
|
|
16 2 2 1 1
|
|
0.3327592239 1.0000000000
|
|
17 2 2 1 1
|
|
0.5844873151 1.0000000000
|
|
18 2 2 1 1
|
|
1.0266444835 1.0000000000
|
|
19 2 2 1 1
|
|
1.8032878871 1.0000000000
|
|
20 2 2 1 1
|
|
3.1674520789 1.0000000000
|
|
21 2 2 1 1
|
|
5.5635890109 1.0000000000
|
|
22 3 3 1 1
|
|
0.1894458583 1.0000000000
|
|
23 3 3 1 1
|
|
0.3724423861 1.0000000000
|
|
24 3 3 1 1
|
|
0.7322056661 1.0000000000
|
|
25 3 3 1 1
|
|
1.4394847566 1.0000000000
|
|
26 3 3 1 1
|
|
2.8299649424 1.0000000000
|
|
27 3 3 1 1
|
|
5.5635890107 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.3e-02
|
|
S RI_20_2_2_1_1_0_0_0_1.3e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.3139366343 1.0000000000
|
|
2 0 0 1 1
|
|
0.3926766329 1.0000000000
|
|
3 1 1 1 1
|
|
0.3061774928 1.0000000000
|
|
4 1 1 1 1
|
|
0.6489054802 1.0000000000
|
|
5 2 2 1 1
|
|
0.9058548824 1.0000000000
|
|
6 3 3 1 1
|
|
0.9115245300 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 5.9e-03
|
|
S RI_25_2_2_2_1_0_0_0_5.9e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.1773860248 1.0000000000
|
|
2 0 0 1 1
|
|
0.6321679786 1.0000000000
|
|
3 1 1 1 1
|
|
0.2903163992 1.0000000000
|
|
4 1 1 1 1
|
|
0.8227974683 1.0000000000
|
|
5 2 2 1 1
|
|
0.3427363158 1.0000000000
|
|
6 2 2 1 1
|
|
1.0463309172 1.0000000000
|
|
7 3 3 1 1
|
|
1.0343710445 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.8e-03
|
|
S RI_27_4_2_2_1_0_0_0_2.8e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.3241379198 1.0000000000
|
|
2 0 0 1 1
|
|
0.5402843315 1.0000000000
|
|
3 0 0 1 1
|
|
0.9994044909 1.0000000000
|
|
4 0 0 1 1
|
|
2.4507339520 1.0000000000
|
|
5 1 1 1 1
|
|
0.5079092818 1.0000000000
|
|
6 1 1 1 1
|
|
0.6674981910 1.0000000000
|
|
7 2 2 1 1
|
|
0.5254479275 1.0000000000
|
|
8 2 2 1 1
|
|
1.0467232576 1.0000000000
|
|
9 3 3 1 1
|
|
0.9128102640 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 3.1e-04
|
|
S RI_41_3_3_3_2_0_0_0_3.1e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.3615120539 1.0000000000
|
|
2 0 0 1 1
|
|
0.8579417934 1.0000000000
|
|
3 0 0 1 1
|
|
2.0760549550 1.0000000000
|
|
4 1 1 1 1
|
|
0.2516368633 1.0000000000
|
|
5 1 1 1 1
|
|
0.4471934746 1.0000000000
|
|
6 1 1 1 1
|
|
0.6212975764 1.0000000000
|
|
7 2 2 1 1
|
|
0.3069342056 1.0000000000
|
|
8 2 2 1 1
|
|
0.5733345647 1.0000000000
|
|
9 2 2 1 1
|
|
1.0916851851 1.0000000000
|
|
10 3 3 1 1
|
|
0.6396606488 1.0000000000
|
|
11 3 3 1 1
|
|
1.5170419276 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.2e-04
|
|
S RI_48_7_4_3_2_0_0_0_1.2e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1505035055 1.0000000000
|
|
2 0 0 1 1
|
|
0.3498598712 1.0000000000
|
|
3 0 0 1 1
|
|
0.6184227903 1.0000000000
|
|
4 0 0 1 1
|
|
1.0421369839 1.0000000000
|
|
5 0 0 1 1
|
|
1.8289659968 1.0000000000
|
|
6 0 0 1 1
|
|
3.3383736591 1.0000000000
|
|
7 0 0 1 1
|
|
6.1644355437 1.0000000000
|
|
8 1 1 1 1
|
|
0.3072765103 1.0000000000
|
|
9 1 1 1 1
|
|
0.5341100314 1.0000000000
|
|
10 1 1 1 1
|
|
1.0313545761 1.0000000000
|
|
11 1 1 1 1
|
|
2.3729933143 1.0000000000
|
|
12 2 2 1 1
|
|
0.3263700916 1.0000000000
|
|
13 2 2 1 1
|
|
0.5754776613 1.0000000000
|
|
14 2 2 1 1
|
|
0.9973250664 1.0000000000
|
|
15 3 3 1 1
|
|
0.8650633762 1.0000000000
|
|
16 3 3 1 1
|
|
1.3477368519 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.9e-05
|
|
S RI_58_4_3_3_3_1_0_0_2.9e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.1952207781 1.0000000000
|
|
2 0 0 1 1
|
|
0.4665047353 1.0000000000
|
|
3 0 0 1 1
|
|
0.7306205509 1.0000000000
|
|
4 0 0 1 1
|
|
1.4961829677 1.0000000000
|
|
5 1 1 1 1
|
|
0.5913334822 1.0000000000
|
|
6 1 1 1 1
|
|
1.0143449970 1.0000000000
|
|
7 1 1 1 1
|
|
1.7149004698 1.0000000000
|
|
8 2 2 1 1
|
|
0.2826762111 1.0000000000
|
|
9 2 2 1 1
|
|
0.5572712525 1.0000000000
|
|
10 2 2 1 1
|
|
1.0390214096 1.0000000000
|
|
11 3 3 1 1
|
|
0.2832181585 1.0000000000
|
|
12 3 3 1 1
|
|
0.6913219783 1.0000000000
|
|
13 3 3 1 1
|
|
1.3311912703 1.0000000000
|
|
14 4 4 1 1
|
|
0.5094119141 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.1e-05
|
|
S RI_63_6_4_3_3_1_0_0_1.1e-05
|
|
17
|
|
1 0 0 1 1
|
|
0.1968928341 1.0000000000
|
|
2 0 0 1 1
|
|
0.4501019903 1.0000000000
|
|
3 0 0 1 1
|
|
0.8618157339 1.0000000000
|
|
4 0 0 1 1
|
|
1.4856472036 1.0000000000
|
|
5 0 0 1 1
|
|
2.8609380285 1.0000000000
|
|
6 0 0 1 1
|
|
5.9916032732 1.0000000000
|
|
7 1 1 1 1
|
|
0.2379407750 1.0000000000
|
|
8 1 1 1 1
|
|
0.5866189429 1.0000000000
|
|
9 1 1 1 1
|
|
0.9802817253 1.0000000000
|
|
10 1 1 1 1
|
|
1.7947492522 1.0000000000
|
|
11 2 2 1 1
|
|
0.3420266918 1.0000000000
|
|
12 2 2 1 1
|
|
0.5671914502 1.0000000000
|
|
13 2 2 1 1
|
|
0.9181394997 1.0000000000
|
|
14 3 3 1 1
|
|
0.3244775774 1.0000000000
|
|
15 3 3 1 1
|
|
0.7037366845 1.0000000000
|
|
16 3 3 1 1
|
|
1.2502604138 1.0000000000
|
|
17 4 4 1 1
|
|
0.7136315305 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 5.5e-06
|
|
S RI_73_7_4_3_3_2_0_0_5.5e-06
|
|
19
|
|
1 0 0 1 1
|
|
0.1459531691 1.0000000000
|
|
2 0 0 1 1
|
|
0.3108789930 1.0000000000
|
|
3 0 0 1 1
|
|
0.5502654153 1.0000000000
|
|
4 0 0 1 1
|
|
1.0108095860 1.0000000000
|
|
5 0 0 1 1
|
|
1.8690312423 1.0000000000
|
|
6 0 0 1 1
|
|
3.4446206130 1.0000000000
|
|
7 0 0 1 1
|
|
6.3110860467 1.0000000000
|
|
8 1 1 1 1
|
|
0.4040294304 1.0000000000
|
|
9 1 1 1 1
|
|
0.6587007277 1.0000000000
|
|
10 1 1 1 1
|
|
1.0991060556 1.0000000000
|
|
11 1 1 1 1
|
|
1.8540541784 1.0000000000
|
|
12 2 2 1 1
|
|
0.3071143931 1.0000000000
|
|
13 2 2 1 1
|
|
0.5529909839 1.0000000000
|
|
14 2 2 1 1
|
|
1.0363138519 1.0000000000
|
|
15 3 3 1 1
|
|
0.2970006499 1.0000000000
|
|
16 3 3 1 1
|
|
0.6809956608 1.0000000000
|
|
17 3 3 1 1
|
|
1.2965550901 1.0000000000
|
|
18 4 4 1 1
|
|
0.4587271083 1.0000000000
|
|
19 4 4 1 1
|
|
1.2758467867 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.7e-06
|
|
S RI_76_5_4_4_3_2_0_0_1.7e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.1891993920 1.0000000000
|
|
2 0 0 1 1
|
|
0.4643208184 1.0000000000
|
|
3 0 0 1 1
|
|
0.8131114949 1.0000000000
|
|
4 0 0 1 1
|
|
1.8735092621 1.0000000000
|
|
5 0 0 1 1
|
|
5.2631653654 1.0000000000
|
|
6 1 1 1 1
|
|
0.2770655757 1.0000000000
|
|
7 1 1 1 1
|
|
0.5182957172 1.0000000000
|
|
8 1 1 1 1
|
|
0.9805117441 1.0000000000
|
|
9 1 1 1 1
|
|
1.9383628618 1.0000000000
|
|
10 2 2 1 1
|
|
0.2758268821 1.0000000000
|
|
11 2 2 1 1
|
|
0.6258054263 1.0000000000
|
|
12 2 2 1 1
|
|
1.1017440661 1.0000000000
|
|
13 2 2 1 1
|
|
3.1758132977 1.0000000000
|
|
14 3 3 1 1
|
|
0.2464220717 1.0000000000
|
|
15 3 3 1 1
|
|
0.6644605861 1.0000000000
|
|
16 3 3 1 1
|
|
1.3900731750 1.0000000000
|
|
17 4 4 1 1
|
|
0.6087084541 1.0000000000
|
|
18 4 4 1 1
|
|
1.3642888210 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 7.7e-07
|
|
S RI_88_5_5_4_3_3_0_0_7.7e-07
|
|
20
|
|
1 0 0 1 1
|
|
0.1987197101 1.0000000000
|
|
2 0 0 1 1
|
|
0.4251113508 1.0000000000
|
|
3 0 0 1 1
|
|
0.8330509727 1.0000000000
|
|
4 0 0 1 1
|
|
1.9903627055 1.0000000000
|
|
5 0 0 1 1
|
|
5.4500758309 1.0000000000
|
|
6 1 1 1 1
|
|
0.2313117530 1.0000000000
|
|
7 1 1 1 1
|
|
0.5624667220 1.0000000000
|
|
8 1 1 1 1
|
|
0.9710826512 1.0000000000
|
|
9 1 1 1 1
|
|
2.1231190890 1.0000000000
|
|
10 1 1 1 1
|
|
5.7282773362 1.0000000000
|
|
11 2 2 1 1
|
|
0.2515327293 1.0000000000
|
|
12 2 2 1 1
|
|
0.6512388073 1.0000000000
|
|
13 2 2 1 1
|
|
1.0455919803 1.0000000000
|
|
14 2 2 1 1
|
|
4.2710670259 1.0000000000
|
|
15 3 3 1 1
|
|
0.2675286061 1.0000000000
|
|
16 3 3 1 1
|
|
0.6808973690 1.0000000000
|
|
17 3 3 1 1
|
|
1.3528129538 1.0000000000
|
|
18 4 4 1 1
|
|
0.2089603156 1.0000000000
|
|
19 4 4 1 1
|
|
0.8009750783 1.0000000000
|
|
20 4 4 1 1
|
|
1.6286786756 1.0000000000
|
|
|
|
# RI basis set for S, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 3.7e-07
|
|
S RI_101_7_7_5_3_3_0_0_3.7e-07
|
|
25
|
|
1 0 0 1 1
|
|
0.1781730714 1.0000000000
|
|
2 0 0 1 1
|
|
0.3203428822 1.0000000000
|
|
3 0 0 1 1
|
|
0.5817632150 1.0000000000
|
|
4 0 0 1 1
|
|
1.0561219042 1.0000000000
|
|
5 0 0 1 1
|
|
1.9205444082 1.0000000000
|
|
6 0 0 1 1
|
|
3.4943696205 1.0000000000
|
|
7 0 0 1 1
|
|
6.3547842448 1.0000000000
|
|
8 1 1 1 1
|
|
0.1714947433 1.0000000000
|
|
9 1 1 1 1
|
|
0.3193832283 1.0000000000
|
|
10 1 1 1 1
|
|
0.5712308437 1.0000000000
|
|
11 1 1 1 1
|
|
1.0286765815 1.0000000000
|
|
12 1 1 1 1
|
|
1.8803589940 1.0000000000
|
|
13 1 1 1 1
|
|
3.4443441749 1.0000000000
|
|
14 1 1 1 1
|
|
6.2974059456 1.0000000000
|
|
15 2 2 1 1
|
|
0.2729099738 1.0000000000
|
|
16 2 2 1 1
|
|
0.6661944242 1.0000000000
|
|
17 2 2 1 1
|
|
1.3060787142 1.0000000000
|
|
18 2 2 1 1
|
|
2.1433561741 1.0000000000
|
|
19 2 2 1 1
|
|
4.8879596583 1.0000000000
|
|
20 3 3 1 1
|
|
0.2865971936 1.0000000000
|
|
21 3 3 1 1
|
|
0.6350671083 1.0000000000
|
|
22 3 3 1 1
|
|
1.3815856487 1.0000000000
|
|
23 4 4 1 1
|
|
0.2116339306 1.0000000000
|
|
24 4 4 1 1
|
|
0.8498442392 1.0000000000
|
|
25 4 4 1 1
|
|
1.2431561085 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 9.5e-03
|
|
Cl RI_22_4_2_1_1_0_0_0_9.5e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1477394360 1.0000000000
|
|
2 0 0 1 1
|
|
0.4418222026 1.0000000000
|
|
3 0 0 1 1
|
|
1.3092360228 1.0000000000
|
|
4 0 0 1 1
|
|
3.9063918902 1.0000000000
|
|
5 1 1 1 1
|
|
0.3118043344 1.0000000000
|
|
6 1 1 1 1
|
|
0.7229725938 1.0000000000
|
|
7 2 2 1 1
|
|
1.1960001920 1.0000000000
|
|
8 3 3 1 1
|
|
1.0293987119 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.4e-03
|
|
Cl RI_25_2_2_2_1_0_0_0_3.4e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.2512574822 1.0000000000
|
|
2 0 0 1 1
|
|
0.5164272493 1.0000000000
|
|
3 1 1 1 1
|
|
0.3248789570 1.0000000000
|
|
4 1 1 1 1
|
|
0.7332570763 1.0000000000
|
|
5 2 2 1 1
|
|
0.4083526094 1.0000000000
|
|
6 2 2 1 1
|
|
1.3524908673 1.0000000000
|
|
7 3 3 1 1
|
|
1.0507180136 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.6e-03
|
|
Cl RI_32_2_2_2_2_0_0_0_1.6e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.2301650178 1.0000000000
|
|
2 0 0 1 1
|
|
0.5976828317 1.0000000000
|
|
3 1 1 1 1
|
|
0.4432388695 1.0000000000
|
|
4 1 1 1 1
|
|
0.8328099570 1.0000000000
|
|
5 2 2 1 1
|
|
0.4556083399 1.0000000000
|
|
6 2 2 1 1
|
|
1.2213555372 1.0000000000
|
|
7 3 3 1 1
|
|
0.5770088437 1.0000000000
|
|
8 3 3 1 1
|
|
1.7360853229 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 6.0e-04
|
|
Cl RI_33_3_2_2_2_0_0_0_6.0e-04
|
|
9
|
|
1 0 0 1 1
|
|
0.2916677781 1.0000000000
|
|
2 0 0 1 1
|
|
0.7851450221 1.0000000000
|
|
3 0 0 1 1
|
|
2.5555105849 1.0000000000
|
|
4 1 1 1 1
|
|
0.5152720889 1.0000000000
|
|
5 1 1 1 1
|
|
0.7133320811 1.0000000000
|
|
6 2 2 1 1
|
|
0.4852618557 1.0000000000
|
|
7 2 2 1 1
|
|
1.1233295452 1.0000000000
|
|
8 3 3 1 1
|
|
0.5493348545 1.0000000000
|
|
9 3 3 1 1
|
|
1.5427256871 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.8e-04
|
|
Cl RI_39_3_4_2_2_0_0_0_2.8e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.4004573746 1.0000000000
|
|
2 0 0 1 1
|
|
0.6723397797 1.0000000000
|
|
3 0 0 1 1
|
|
1.9569062715 1.0000000000
|
|
4 1 1 1 1
|
|
0.3195461915 1.0000000000
|
|
5 1 1 1 1
|
|
0.6079503092 1.0000000000
|
|
6 1 1 1 1
|
|
1.2092282107 1.0000000000
|
|
7 1 1 1 1
|
|
2.5804655101 1.0000000000
|
|
8 2 2 1 1
|
|
0.4890518048 1.0000000000
|
|
9 2 2 1 1
|
|
1.0833599840 1.0000000000
|
|
10 3 3 1 1
|
|
0.5945520655 1.0000000000
|
|
11 3 3 1 1
|
|
1.5253540189 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
Cl RI_43_4_5_2_2_0_0_0_1.3e-04
|
|
13
|
|
1 0 0 1 1
|
|
0.2706804602 1.0000000000
|
|
2 0 0 1 1
|
|
0.4912477879 1.0000000000
|
|
3 0 0 1 1
|
|
0.9063547331 1.0000000000
|
|
4 0 0 1 1
|
|
1.7251315311 1.0000000000
|
|
5 1 1 1 1
|
|
0.1962798468 1.0000000000
|
|
6 1 1 1 1
|
|
0.4677304843 1.0000000000
|
|
7 1 1 1 1
|
|
0.9315669095 1.0000000000
|
|
8 1 1 1 1
|
|
2.5375467509 1.0000000000
|
|
9 1 1 1 1
|
|
7.0664878957 1.0000000000
|
|
10 2 2 1 1
|
|
0.5783995493 1.0000000000
|
|
11 2 2 1 1
|
|
1.0568570228 1.0000000000
|
|
12 3 3 1 1
|
|
0.6202076857 1.0000000000
|
|
13 3 3 1 1
|
|
1.4920314806 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.9e-05
|
|
Cl RI_46_5_4_3_2_0_0_0_3.9e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.2688372031 1.0000000000
|
|
2 0 0 1 1
|
|
0.3820097035 1.0000000000
|
|
3 0 0 1 1
|
|
0.8634342030 1.0000000000
|
|
4 0 0 1 1
|
|
2.1852162899 1.0000000000
|
|
5 0 0 1 1
|
|
6.2922009479 1.0000000000
|
|
6 1 1 1 1
|
|
0.3197947258 1.0000000000
|
|
7 1 1 1 1
|
|
0.5845687956 1.0000000000
|
|
8 1 1 1 1
|
|
1.1316405606 1.0000000000
|
|
9 1 1 1 1
|
|
2.2291956449 1.0000000000
|
|
10 2 2 1 1
|
|
0.3429003081 1.0000000000
|
|
11 2 2 1 1
|
|
0.5601374427 1.0000000000
|
|
12 2 2 1 1
|
|
1.0323175735 1.0000000000
|
|
13 3 3 1 1
|
|
0.7137701433 1.0000000000
|
|
14 3 3 1 1
|
|
1.4625708455 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.8e-06
|
|
Cl RI_61_6_4_4_2_1_0_0_3.8e-06
|
|
17
|
|
1 0 0 1 1
|
|
0.1882768174 1.0000000000
|
|
2 0 0 1 1
|
|
0.3672675168 1.0000000000
|
|
3 0 0 1 1
|
|
0.7754304119 1.0000000000
|
|
4 0 0 1 1
|
|
1.7242906984 1.0000000000
|
|
5 0 0 1 1
|
|
3.6618020286 1.0000000000
|
|
6 0 0 1 1
|
|
7.5281316968 1.0000000000
|
|
7 1 1 1 1
|
|
0.2304435470 1.0000000000
|
|
8 1 1 1 1
|
|
0.4851797175 1.0000000000
|
|
9 1 1 1 1
|
|
1.0357244005 1.0000000000
|
|
10 1 1 1 1
|
|
2.6438962662 1.0000000000
|
|
11 2 2 1 1
|
|
0.2383857923 1.0000000000
|
|
12 2 2 1 1
|
|
0.5039111428 1.0000000000
|
|
13 2 2 1 1
|
|
1.2193502212 1.0000000000
|
|
14 2 2 1 1
|
|
3.5333074672 1.0000000000
|
|
15 3 3 1 1
|
|
0.6438251531 1.0000000000
|
|
16 3 3 1 1
|
|
1.6215684176 1.0000000000
|
|
17 4 4 1 1
|
|
0.6284477409 1.0000000000
|
|
|
|
# RI basis set for Cl, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 7.6e-07
|
|
Cl RI_76_5_4_4_3_2_0_0_7.6e-07
|
|
18
|
|
1 0 0 1 1
|
|
0.1901899561 1.0000000000
|
|
2 0 0 1 1
|
|
0.3625063451 1.0000000000
|
|
3 0 0 1 1
|
|
0.7584814222 1.0000000000
|
|
4 0 0 1 1
|
|
2.0981361104 1.0000000000
|
|
5 0 0 1 1
|
|
5.6497202876 1.0000000000
|
|
6 1 1 1 1
|
|
0.2433448076 1.0000000000
|
|
7 1 1 1 1
|
|
0.4546595052 1.0000000000
|
|
8 1 1 1 1
|
|
1.0634032034 1.0000000000
|
|
9 1 1 1 1
|
|
2.3547982512 1.0000000000
|
|
10 2 2 1 1
|
|
0.2464305068 1.0000000000
|
|
11 2 2 1 1
|
|
0.5003197983 1.0000000000
|
|
12 2 2 1 1
|
|
1.3400825601 1.0000000000
|
|
13 2 2 1 1
|
|
2.6373531989 1.0000000000
|
|
14 3 3 1 1
|
|
0.2996194016 1.0000000000
|
|
15 3 3 1 1
|
|
0.5771323212 1.0000000000
|
|
16 3 3 1 1
|
|
1.5625304467 1.0000000000
|
|
17 4 4 1 1
|
|
0.5539868331 1.0000000000
|
|
18 4 4 1 1
|
|
0.8403829855 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 6.1e-03
|
|
Ar RI_20_2_2_1_1_0_0_0_6.1e-03
|
|
6
|
|
1 0 0 1 1
|
|
0.2297159996 1.0000000000
|
|
2 0 0 1 1
|
|
0.4999415497 1.0000000000
|
|
3 1 1 1 1
|
|
0.3729023535 1.0000000000
|
|
4 1 1 1 1
|
|
0.7179071160 1.0000000000
|
|
5 2 2 1 1
|
|
1.7059539418 1.0000000000
|
|
6 3 3 1 1
|
|
0.8086016075 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 7.2e-04
|
|
Ar RI_25_2_2_2_1_0_0_0_7.2e-04
|
|
7
|
|
1 0 0 1 1
|
|
0.1860191641 1.0000000000
|
|
2 0 0 1 1
|
|
0.5846837542 1.0000000000
|
|
3 1 1 1 1
|
|
0.3073411929 1.0000000000
|
|
4 1 1 1 1
|
|
0.7160400641 1.0000000000
|
|
5 2 2 1 1
|
|
0.3137697935 1.0000000000
|
|
6 2 2 1 1
|
|
0.9404238335 1.0000000000
|
|
7 3 3 1 1
|
|
1.3185465946 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 2.4e-04
|
|
Ar RI_33_3_2_2_2_0_0_0_2.4e-04
|
|
9
|
|
1 0 0 1 1
|
|
0.1907928474 1.0000000000
|
|
2 0 0 1 1
|
|
0.7041354587 1.0000000000
|
|
3 0 0 1 1
|
|
4.4471928325 1.0000000000
|
|
4 1 1 1 1
|
|
0.3802366908 1.0000000000
|
|
5 1 1 1 1
|
|
0.5918435207 1.0000000000
|
|
6 2 2 1 1
|
|
0.3538680896 1.0000000000
|
|
7 2 2 1 1
|
|
1.0037794900 1.0000000000
|
|
8 3 3 1 1
|
|
0.2332305122 1.0000000000
|
|
9 3 3 1 1
|
|
1.4245802485 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.3e-05
|
|
Ar RI_41_3_3_3_2_0_0_0_3.3e-05
|
|
11
|
|
1 0 0 1 1
|
|
0.1897570677 1.0000000000
|
|
2 0 0 1 1
|
|
0.7501088961 1.0000000000
|
|
3 0 0 1 1
|
|
2.6991938473 1.0000000000
|
|
4 1 1 1 1
|
|
0.3179278577 1.0000000000
|
|
5 1 1 1 1
|
|
0.6118796136 1.0000000000
|
|
6 1 1 1 1
|
|
1.2206541331 1.0000000000
|
|
7 2 2 1 1
|
|
0.2807059559 1.0000000000
|
|
8 2 2 1 1
|
|
1.0627624770 1.0000000000
|
|
9 2 2 1 1
|
|
5.6965959969 1.0000000000
|
|
10 3 3 1 1
|
|
0.3903883393 1.0000000000
|
|
11 3 3 1 1
|
|
0.9295025078 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.5e-05
|
|
Ar RI_44_3_4_3_2_0_0_0_1.5e-05
|
|
12
|
|
1 0 0 1 1
|
|
0.2055599462 1.0000000000
|
|
2 0 0 1 1
|
|
0.8695285694 1.0000000000
|
|
3 0 0 1 1
|
|
1.5347328674 1.0000000000
|
|
4 1 1 1 1
|
|
0.2677570817 1.0000000000
|
|
5 1 1 1 1
|
|
0.6081702860 1.0000000000
|
|
6 1 1 1 1
|
|
1.7590303466 1.0000000000
|
|
7 1 1 1 1
|
|
4.6706189945 1.0000000000
|
|
8 2 2 1 1
|
|
0.2655237507 1.0000000000
|
|
9 2 2 1 1
|
|
1.0955893940 1.0000000000
|
|
10 2 2 1 1
|
|
5.8811515899 1.0000000000
|
|
11 3 3 1 1
|
|
0.2370050267 1.0000000000
|
|
12 3 3 1 1
|
|
1.1134153920 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 6.2e-06
|
|
Ar RI_46_5_4_3_2_0_0_0_6.2e-06
|
|
14
|
|
1 0 0 1 1
|
|
0.2290557906 1.0000000000
|
|
2 0 0 1 1
|
|
0.5267643393 1.0000000000
|
|
3 0 0 1 1
|
|
1.3374577712 1.0000000000
|
|
4 0 0 1 1
|
|
3.0034778577 1.0000000000
|
|
5 0 0 1 1
|
|
6.4559458208 1.0000000000
|
|
6 1 1 1 1
|
|
0.2634452355 1.0000000000
|
|
7 1 1 1 1
|
|
0.5932121245 1.0000000000
|
|
8 1 1 1 1
|
|
1.7508849989 1.0000000000
|
|
9 1 1 1 1
|
|
4.9249005173 1.0000000000
|
|
10 2 2 1 1
|
|
0.2827259407 1.0000000000
|
|
11 2 2 1 1
|
|
1.1142504926 1.0000000000
|
|
12 2 2 1 1
|
|
7.1208422703 1.0000000000
|
|
13 3 3 1 1
|
|
0.2358873028 1.0000000000
|
|
14 3 3 1 1
|
|
1.0832860816 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.9e-06
|
|
Ar RI_49_5_5_3_2_0_0_0_1.9e-06
|
|
15
|
|
1 0 0 1 1
|
|
0.2523032913 1.0000000000
|
|
2 0 0 1 1
|
|
0.5845504773 1.0000000000
|
|
3 0 0 1 1
|
|
1.3937419967 1.0000000000
|
|
4 0 0 1 1
|
|
3.0483657914 1.0000000000
|
|
5 0 0 1 1
|
|
6.5102367246 1.0000000000
|
|
6 1 1 1 1
|
|
0.2560204267 1.0000000000
|
|
7 1 1 1 1
|
|
0.5613871779 1.0000000000
|
|
8 1 1 1 1
|
|
1.3951445764 1.0000000000
|
|
9 1 1 1 1
|
|
3.0434199486 1.0000000000
|
|
10 1 1 1 1
|
|
6.5216330022 1.0000000000
|
|
11 2 2 1 1
|
|
0.2889087048 1.0000000000
|
|
12 2 2 1 1
|
|
1.1157628909 1.0000000000
|
|
13 2 2 1 1
|
|
7.1054843005 1.0000000000
|
|
14 3 3 1 1
|
|
0.2532054128 1.0000000000
|
|
15 3 3 1 1
|
|
1.1040370039 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 9.0e-07
|
|
Ar RI_61_5_5_4_3_0_0_0_9.0e-07
|
|
17
|
|
1 0 0 1 1
|
|
0.2302038687 1.0000000000
|
|
2 0 0 1 1
|
|
0.5382773332 1.0000000000
|
|
3 0 0 1 1
|
|
1.3566178433 1.0000000000
|
|
4 0 0 1 1
|
|
3.0245413001 1.0000000000
|
|
5 0 0 1 1
|
|
6.4749526754 1.0000000000
|
|
6 1 1 1 1
|
|
0.2575614766 1.0000000000
|
|
7 1 1 1 1
|
|
0.5645824328 1.0000000000
|
|
8 1 1 1 1
|
|
1.3764391523 1.0000000000
|
|
9 1 1 1 1
|
|
3.0294782556 1.0000000000
|
|
10 1 1 1 1
|
|
6.4929928081 1.0000000000
|
|
11 2 2 1 1
|
|
0.3190685198 1.0000000000
|
|
12 2 2 1 1
|
|
0.8658989231 1.0000000000
|
|
13 2 2 1 1
|
|
2.4043095769 1.0000000000
|
|
14 2 2 1 1
|
|
6.5615316643 1.0000000000
|
|
15 3 3 1 1
|
|
0.2437222105 1.0000000000
|
|
16 3 3 1 1
|
|
1.0541250453 1.0000000000
|
|
17 3 3 1 1
|
|
6.2855057567 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.8e-07
|
|
Ar RI_65_5_4_4_4_0_0_0_3.8e-07
|
|
17
|
|
1 0 0 1 1
|
|
0.2214323892 1.0000000000
|
|
2 0 0 1 1
|
|
0.5006775005 1.0000000000
|
|
3 0 0 1 1
|
|
1.3138279071 1.0000000000
|
|
4 0 0 1 1
|
|
2.9952447068 1.0000000000
|
|
5 0 0 1 1
|
|
6.4301671380 1.0000000000
|
|
6 1 1 1 1
|
|
0.2599549339 1.0000000000
|
|
7 1 1 1 1
|
|
0.4530614600 1.0000000000
|
|
8 1 1 1 1
|
|
1.2212215327 1.0000000000
|
|
9 1 1 1 1
|
|
3.8030991817 1.0000000000
|
|
10 2 2 1 1
|
|
0.2883027330 1.0000000000
|
|
11 2 2 1 1
|
|
0.9373580635 1.0000000000
|
|
12 2 2 1 1
|
|
2.3023646487 1.0000000000
|
|
13 2 2 1 1
|
|
6.4085540028 1.0000000000
|
|
14 3 3 1 1
|
|
0.3166962737 1.0000000000
|
|
15 3 3 1 1
|
|
0.7171918849 1.0000000000
|
|
16 3 3 1 1
|
|
1.4780865441 1.0000000000
|
|
17 3 3 1 1
|
|
4.4592708810 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.7e-07
|
|
Ar RI_79_4_5_5_5_0_0_0_1.7e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.2382239428 1.0000000000
|
|
2 0 0 1 1
|
|
0.4668284254 1.0000000000
|
|
3 0 0 1 1
|
|
1.0847740425 1.0000000000
|
|
4 0 0 1 1
|
|
2.9883427139 1.0000000000
|
|
5 1 1 1 1
|
|
0.2399862882 1.0000000000
|
|
6 1 1 1 1
|
|
0.4923558431 1.0000000000
|
|
7 1 1 1 1
|
|
1.1473673015 1.0000000000
|
|
8 1 1 1 1
|
|
2.9543481093 1.0000000000
|
|
9 1 1 1 1
|
|
6.5175595383 1.0000000000
|
|
10 2 2 1 1
|
|
0.3171744723 1.0000000000
|
|
11 2 2 1 1
|
|
0.6767654976 1.0000000000
|
|
12 2 2 1 1
|
|
1.4525151130 1.0000000000
|
|
13 2 2 1 1
|
|
3.0830358162 1.0000000000
|
|
14 2 2 1 1
|
|
6.5560672882 1.0000000000
|
|
15 3 3 1 1
|
|
0.3221908320 1.0000000000
|
|
16 3 3 1 1
|
|
0.6656633970 1.0000000000
|
|
17 3 3 1 1
|
|
1.3669212282 1.0000000000
|
|
18 3 3 1 1
|
|
2.9899379535 1.0000000000
|
|
19 3 3 1 1
|
|
6.4278495483 1.0000000000
|
|
|
|
# RI basis set for Ar, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 8.0e-08
|
|
Ar RI_85_7_6_5_5_0_0_0_8.0e-08
|
|
23
|
|
1 0 0 1 1
|
|
0.2853687905 1.0000000000
|
|
2 0 0 1 1
|
|
0.5030501658 1.0000000000
|
|
3 0 0 1 1
|
|
0.8599888875 1.0000000000
|
|
4 0 0 1 1
|
|
1.4322878023 1.0000000000
|
|
5 0 0 1 1
|
|
2.3803000864 1.0000000000
|
|
6 0 0 1 1
|
|
3.9534990760 1.0000000000
|
|
7 0 0 1 1
|
|
6.5506337193 1.0000000000
|
|
8 1 1 1 1
|
|
0.2659494219 1.0000000000
|
|
9 1 1 1 1
|
|
0.5213555732 1.0000000000
|
|
10 1 1 1 1
|
|
1.0386748599 1.0000000000
|
|
11 1 1 1 1
|
|
1.9245717008 1.0000000000
|
|
12 1 1 1 1
|
|
3.5443571996 1.0000000000
|
|
13 1 1 1 1
|
|
6.5259802304 1.0000000000
|
|
14 2 2 1 1
|
|
0.3294037171 1.0000000000
|
|
15 2 2 1 1
|
|
0.6838294363 1.0000000000
|
|
16 2 2 1 1
|
|
1.4462762497 1.0000000000
|
|
17 2 2 1 1
|
|
3.0847130998 1.0000000000
|
|
18 2 2 1 1
|
|
6.5613205949 1.0000000000
|
|
19 3 3 1 1
|
|
0.3018616801 1.0000000000
|
|
20 3 3 1 1
|
|
0.6585381837 1.0000000000
|
|
21 3 3 1 1
|
|
1.4576077792 1.0000000000
|
|
22 3 3 1 1
|
|
3.0724456493 1.0000000000
|
|
23 3 3 1 1
|
|
6.5479832229 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 6.6e-03
|
|
K RI_20_2_2_1_1_0_0_0_6.6e-03
|
|
6
|
|
1 0 0 1 1
|
|
0.1652591602 1.0000000000
|
|
2 0 0 1 1
|
|
1.1054179679 1.0000000000
|
|
3 1 1 1 1
|
|
0.5340960858 1.0000000000
|
|
4 1 1 1 1
|
|
1.0242489266 1.0000000000
|
|
5 2 2 1 1
|
|
1.4441353795 1.0000000000
|
|
6 3 3 1 1
|
|
1.3180542278 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.5e-03
|
|
K RI_25_2_2_2_1_0_0_0_1.5e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.1686056341 1.0000000000
|
|
2 0 0 1 1
|
|
1.1229291055 1.0000000000
|
|
3 1 1 1 1
|
|
0.5127516733 1.0000000000
|
|
4 1 1 1 1
|
|
0.9948059686 1.0000000000
|
|
5 2 2 1 1
|
|
0.4542085400 1.0000000000
|
|
6 2 2 1 1
|
|
1.3593700544 1.0000000000
|
|
7 3 3 1 1
|
|
1.2892722737 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 4.3e-04
|
|
K RI_29_3_3_2_1_0_0_0_4.3e-04
|
|
9
|
|
1 0 0 1 1
|
|
0.3700332510 1.0000000000
|
|
2 0 0 1 1
|
|
1.2409445685 1.0000000000
|
|
3 0 0 1 1
|
|
4.2070543749 1.0000000000
|
|
4 1 1 1 1
|
|
0.2001344076 1.0000000000
|
|
5 1 1 1 1
|
|
0.4874113391 1.0000000000
|
|
6 1 1 1 1
|
|
1.0571288215 1.0000000000
|
|
7 2 2 1 1
|
|
0.4689234710 1.0000000000
|
|
8 2 2 1 1
|
|
1.4439858892 1.0000000000
|
|
9 3 3 1 1
|
|
1.2122569419 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.7e-04
|
|
K RI_46_3_4_3_1_1_0_0_1.7e-04
|
|
12
|
|
1 0 0 1 1
|
|
0.3378616554 1.0000000000
|
|
2 0 0 1 1
|
|
1.0119548174 1.0000000000
|
|
3 0 0 1 1
|
|
2.8190388606 1.0000000000
|
|
4 1 1 1 1
|
|
0.1249619629 1.0000000000
|
|
5 1 1 1 1
|
|
0.5111240716 1.0000000000
|
|
6 1 1 1 1
|
|
1.2475232605 1.0000000000
|
|
7 1 1 1 1
|
|
3.0814015992 1.0000000000
|
|
8 2 2 1 1
|
|
0.1246712017 1.0000000000
|
|
9 2 2 1 1
|
|
0.4899094568 1.0000000000
|
|
10 2 2 1 1
|
|
1.5385973036 1.0000000000
|
|
11 3 3 1 1
|
|
1.2304676443 1.0000000000
|
|
12 4 4 1 1
|
|
3.7268483195 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 4.2e-05
|
|
K RI_60_3_4_3_3_1_0_0_4.2e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.3650100935 1.0000000000
|
|
2 0 0 1 1
|
|
1.0739759832 1.0000000000
|
|
3 0 0 1 1
|
|
3.1390962846 1.0000000000
|
|
4 1 1 1 1
|
|
0.1309490599 1.0000000000
|
|
5 1 1 1 1
|
|
0.5079872918 1.0000000000
|
|
6 1 1 1 1
|
|
1.5500016836 1.0000000000
|
|
7 1 1 1 1
|
|
4.7386028232 1.0000000000
|
|
8 2 2 1 1
|
|
0.1153045236 1.0000000000
|
|
9 2 2 1 1
|
|
0.5135257369 1.0000000000
|
|
10 2 2 1 1
|
|
1.5830377131 1.0000000000
|
|
11 3 3 1 1
|
|
0.0712638081 1.0000000000
|
|
12 3 3 1 1
|
|
0.5220591311 1.0000000000
|
|
13 3 3 1 1
|
|
1.6682075037 1.0000000000
|
|
14 4 4 1 1
|
|
4.4398716938 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 9.2e-06
|
|
K RI_60_4_5_4_3_0_0_0_9.2e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.1377358825 1.0000000000
|
|
2 0 0 1 1
|
|
0.4628094556 1.0000000000
|
|
3 0 0 1 1
|
|
0.8838665468 1.0000000000
|
|
4 0 0 1 1
|
|
4.7134214834 1.0000000000
|
|
5 1 1 1 1
|
|
0.0920615358 1.0000000000
|
|
6 1 1 1 1
|
|
0.2482285570 1.0000000000
|
|
7 1 1 1 1
|
|
0.5991361345 1.0000000000
|
|
8 1 1 1 1
|
|
1.4680305698 1.0000000000
|
|
9 1 1 1 1
|
|
4.7393540068 1.0000000000
|
|
10 2 2 1 1
|
|
0.0959776770 1.0000000000
|
|
11 2 2 1 1
|
|
0.3302831870 1.0000000000
|
|
12 2 2 1 1
|
|
1.0392097004 1.0000000000
|
|
13 2 2 1 1
|
|
1.8128460917 1.0000000000
|
|
14 3 3 1 1
|
|
0.1341054943 1.0000000000
|
|
15 3 3 1 1
|
|
0.6678062467 1.0000000000
|
|
16 3 3 1 1
|
|
1.9172228584 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 8.4e-07
|
|
K RI_63_7_5_4_3_0_0_0_8.4e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.0925122751 1.0000000000
|
|
2 0 0 1 1
|
|
0.1794377936 1.0000000000
|
|
3 0 0 1 1
|
|
0.3478329764 1.0000000000
|
|
4 0 0 1 1
|
|
0.6809927897 1.0000000000
|
|
5 0 0 1 1
|
|
1.3434639729 1.0000000000
|
|
6 0 0 1 1
|
|
2.5919539243 1.0000000000
|
|
7 0 0 1 1
|
|
4.9047533862 1.0000000000
|
|
8 1 1 1 1
|
|
0.0719807163 1.0000000000
|
|
9 1 1 1 1
|
|
0.2378605204 1.0000000000
|
|
10 1 1 1 1
|
|
0.6500572160 1.0000000000
|
|
11 1 1 1 1
|
|
1.4511828449 1.0000000000
|
|
12 1 1 1 1
|
|
4.5517488118 1.0000000000
|
|
13 2 2 1 1
|
|
0.0926650803 1.0000000000
|
|
14 2 2 1 1
|
|
0.4305051196 1.0000000000
|
|
15 2 2 1 1
|
|
1.1552475993 1.0000000000
|
|
16 2 2 1 1
|
|
2.7314812025 1.0000000000
|
|
17 3 3 1 1
|
|
0.1377733891 1.0000000000
|
|
18 3 3 1 1
|
|
0.7149658675 1.0000000000
|
|
19 3 3 1 1
|
|
1.9874252944 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 3.6e-07
|
|
K RI_74_7_7_5_3_0_0_0_3.6e-07
|
|
22
|
|
1 0 0 1 1
|
|
0.0921516671 1.0000000000
|
|
2 0 0 1 1
|
|
0.1782763531 1.0000000000
|
|
3 0 0 1 1
|
|
0.3449059350 1.0000000000
|
|
4 0 0 1 1
|
|
0.6683011013 1.0000000000
|
|
5 0 0 1 1
|
|
1.2961487160 1.0000000000
|
|
6 0 0 1 1
|
|
2.5055106971 1.0000000000
|
|
7 0 0 1 1
|
|
4.8298871846 1.0000000000
|
|
8 1 1 1 1
|
|
0.0919615973 1.0000000000
|
|
9 1 1 1 1
|
|
0.1781535050 1.0000000000
|
|
10 1 1 1 1
|
|
0.3449304269 1.0000000000
|
|
11 1 1 1 1
|
|
0.6690513718 1.0000000000
|
|
12 1 1 1 1
|
|
1.2910706997 1.0000000000
|
|
13 1 1 1 1
|
|
2.4951908650 1.0000000000
|
|
14 1 1 1 1
|
|
4.8143035604 1.0000000000
|
|
15 2 2 1 1
|
|
0.0915502902 1.0000000000
|
|
16 2 2 1 1
|
|
0.2491317809 1.0000000000
|
|
17 2 2 1 1
|
|
0.6634245861 1.0000000000
|
|
18 2 2 1 1
|
|
1.7850388326 1.0000000000
|
|
19 2 2 1 1
|
|
4.8151935433 1.0000000000
|
|
20 3 3 1 1
|
|
0.1298774580 1.0000000000
|
|
21 3 3 1 1
|
|
0.6501985072 1.0000000000
|
|
22 3 3 1 1
|
|
1.8183014359 1.0000000000
|
|
|
|
# RI basis set for K, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.7e-07
|
|
K RI_86_7_7_6_4_0_0_0_1.7e-07
|
|
24
|
|
1 0 0 1 1
|
|
0.0921795060 1.0000000000
|
|
2 0 0 1 1
|
|
0.1784420268 1.0000000000
|
|
3 0 0 1 1
|
|
0.3453997380 1.0000000000
|
|
4 0 0 1 1
|
|
0.6713828140 1.0000000000
|
|
5 0 0 1 1
|
|
1.3085465717 1.0000000000
|
|
6 0 0 1 1
|
|
2.5272518163 1.0000000000
|
|
7 0 0 1 1
|
|
4.8457281249 1.0000000000
|
|
8 1 1 1 1
|
|
0.0921527613 1.0000000000
|
|
9 1 1 1 1
|
|
0.1786330709 1.0000000000
|
|
10 1 1 1 1
|
|
0.3456565153 1.0000000000
|
|
11 1 1 1 1
|
|
0.6724844119 1.0000000000
|
|
12 1 1 1 1
|
|
1.2889429638 1.0000000000
|
|
13 1 1 1 1
|
|
2.4887921482 1.0000000000
|
|
14 1 1 1 1
|
|
4.7878229722 1.0000000000
|
|
15 2 2 1 1
|
|
0.0921093014 1.0000000000
|
|
16 2 2 1 1
|
|
0.2032731838 1.0000000000
|
|
17 2 2 1 1
|
|
0.4482715394 1.0000000000
|
|
18 2 2 1 1
|
|
0.9895607473 1.0000000000
|
|
19 2 2 1 1
|
|
2.1853434532 1.0000000000
|
|
20 2 2 1 1
|
|
4.8185064536 1.0000000000
|
|
21 3 3 1 1
|
|
0.0955280635 1.0000000000
|
|
22 3 3 1 1
|
|
0.4374070810 1.0000000000
|
|
23 3 3 1 1
|
|
1.2183482466 1.0000000000
|
|
24 3 3 1 1
|
|
3.5337540092 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 8.5e-03
|
|
Ca RI_25_2_2_2_1_0_0_0_8.5e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.1701964498 1.0000000000
|
|
2 0 0 1 1
|
|
1.5833938359 1.0000000000
|
|
3 1 1 1 1
|
|
0.1241284464 1.0000000000
|
|
4 1 1 1 1
|
|
1.1704816967 1.0000000000
|
|
5 2 2 1 1
|
|
0.1804115985 1.0000000000
|
|
6 2 2 1 1
|
|
1.7570155756 1.0000000000
|
|
7 3 3 1 1
|
|
1.8053318737 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 1.0e-03
|
|
Ca RI_35_4_3_3_1_0_0_0_1.0e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.1277807172 1.0000000000
|
|
2 0 0 1 1
|
|
0.3611262826 1.0000000000
|
|
3 0 0 1 1
|
|
1.3495961223 1.0000000000
|
|
4 0 0 1 1
|
|
6.6511516637 1.0000000000
|
|
5 1 1 1 1
|
|
0.1309726173 1.0000000000
|
|
6 1 1 1 1
|
|
0.4378363359 1.0000000000
|
|
7 1 1 1 1
|
|
1.3316369027 1.0000000000
|
|
8 2 2 1 1
|
|
0.1447720861 1.0000000000
|
|
9 2 2 1 1
|
|
0.5570433223 1.0000000000
|
|
10 2 2 1 1
|
|
1.9375797279 1.0000000000
|
|
11 3 3 1 1
|
|
2.0123019742 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 1.5e-04
|
|
Ca RI_40_6_4_3_1_0_0_0_1.5e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.1374464775 1.0000000000
|
|
2 0 0 1 1
|
|
0.3123836201 1.0000000000
|
|
3 0 0 1 1
|
|
0.7443759172 1.0000000000
|
|
4 0 0 1 1
|
|
1.7575005494 1.0000000000
|
|
5 0 0 1 1
|
|
3.9384760966 1.0000000000
|
|
6 0 0 1 1
|
|
8.8716107096 1.0000000000
|
|
7 1 1 1 1
|
|
0.1019458419 1.0000000000
|
|
8 1 1 1 1
|
|
0.4653262574 1.0000000000
|
|
9 1 1 1 1
|
|
1.4798731095 1.0000000000
|
|
10 1 1 1 1
|
|
2.5308399194 1.0000000000
|
|
11 2 2 1 1
|
|
0.1397074071 1.0000000000
|
|
12 2 2 1 1
|
|
0.6626782250 1.0000000000
|
|
13 2 2 1 1
|
|
1.8125923526 1.0000000000
|
|
14 3 3 1 1
|
|
1.6168071915 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 5.7e-05
|
|
Ca RI_43_6_5_3_1_0_0_0_5.7e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.1326424075 1.0000000000
|
|
2 0 0 1 1
|
|
0.3037097676 1.0000000000
|
|
3 0 0 1 1
|
|
0.7235758577 1.0000000000
|
|
4 0 0 1 1
|
|
1.7119879524 1.0000000000
|
|
5 0 0 1 1
|
|
3.8928052044 1.0000000000
|
|
6 0 0 1 1
|
|
8.8380284886 1.0000000000
|
|
7 1 1 1 1
|
|
0.1053771400 1.0000000000
|
|
8 1 1 1 1
|
|
0.2879637332 1.0000000000
|
|
9 1 1 1 1
|
|
0.8418052059 1.0000000000
|
|
10 1 1 1 1
|
|
1.6017989096 1.0000000000
|
|
11 1 1 1 1
|
|
4.3408894549 1.0000000000
|
|
12 2 2 1 1
|
|
0.1303372888 1.0000000000
|
|
13 2 2 1 1
|
|
0.7139116241 1.0000000000
|
|
14 2 2 1 1
|
|
1.7674515681 1.0000000000
|
|
15 3 3 1 1
|
|
1.6232431759 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 2.2e-05
|
|
Ca RI_53_6_6_3_2_0_0_0_2.2e-05
|
|
17
|
|
1 0 0 1 1
|
|
0.1262467918 1.0000000000
|
|
2 0 0 1 1
|
|
0.2929690816 1.0000000000
|
|
3 0 0 1 1
|
|
0.6966903705 1.0000000000
|
|
4 0 0 1 1
|
|
1.6409511758 1.0000000000
|
|
5 0 0 1 1
|
|
3.8021469650 1.0000000000
|
|
6 0 0 1 1
|
|
8.7605653607 1.0000000000
|
|
7 1 1 1 1
|
|
0.1067924575 1.0000000000
|
|
8 1 1 1 1
|
|
0.2927915527 1.0000000000
|
|
9 1 1 1 1
|
|
0.8092230878 1.0000000000
|
|
10 1 1 1 1
|
|
1.4324603141 1.0000000000
|
|
11 1 1 1 1
|
|
3.5101965042 1.0000000000
|
|
12 1 1 1 1
|
|
8.5172233983 1.0000000000
|
|
13 2 2 1 1
|
|
0.1389499731 1.0000000000
|
|
14 2 2 1 1
|
|
0.6197272244 1.0000000000
|
|
15 2 2 1 1
|
|
1.8786389747 1.0000000000
|
|
16 3 3 1 1
|
|
0.2508740594 1.0000000000
|
|
17 3 3 1 1
|
|
1.7190168541 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 8.9e-06
|
|
Ca RI_57_6_5_3_3_0_0_0_8.9e-06
|
|
17
|
|
1 0 0 1 1
|
|
0.1333162793 1.0000000000
|
|
2 0 0 1 1
|
|
0.3098126506 1.0000000000
|
|
3 0 0 1 1
|
|
0.7208553264 1.0000000000
|
|
4 0 0 1 1
|
|
1.6655459986 1.0000000000
|
|
5 0 0 1 1
|
|
3.8544802083 1.0000000000
|
|
6 0 0 1 1
|
|
8.8355398040 1.0000000000
|
|
7 1 1 1 1
|
|
0.1194370850 1.0000000000
|
|
8 1 1 1 1
|
|
0.3098574516 1.0000000000
|
|
9 1 1 1 1
|
|
0.7929451671 1.0000000000
|
|
10 1 1 1 1
|
|
1.8895590476 1.0000000000
|
|
11 1 1 1 1
|
|
4.6598116500 1.0000000000
|
|
12 2 2 1 1
|
|
0.1378879946 1.0000000000
|
|
13 2 2 1 1
|
|
0.6621600033 1.0000000000
|
|
14 2 2 1 1
|
|
1.8248403060 1.0000000000
|
|
15 3 3 1 1
|
|
0.2174620281 1.0000000000
|
|
16 3 3 1 1
|
|
1.1345908469 1.0000000000
|
|
17 3 3 1 1
|
|
2.9906335111 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 3.6e-06
|
|
Ca RI_62_6_5_4_3_0_0_0_3.6e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.1274423168 1.0000000000
|
|
2 0 0 1 1
|
|
0.2947983922 1.0000000000
|
|
3 0 0 1 1
|
|
0.7044989611 1.0000000000
|
|
4 0 0 1 1
|
|
1.6649162244 1.0000000000
|
|
5 0 0 1 1
|
|
3.8329925251 1.0000000000
|
|
6 0 0 1 1
|
|
8.7824927429 1.0000000000
|
|
7 1 1 1 1
|
|
0.1126842831 1.0000000000
|
|
8 1 1 1 1
|
|
0.2853307929 1.0000000000
|
|
9 1 1 1 1
|
|
0.7253149084 1.0000000000
|
|
10 1 1 1 1
|
|
1.4627117224 1.0000000000
|
|
11 1 1 1 1
|
|
3.9224656673 1.0000000000
|
|
12 2 2 1 1
|
|
0.1398326323 1.0000000000
|
|
13 2 2 1 1
|
|
0.5690184982 1.0000000000
|
|
14 2 2 1 1
|
|
1.7725337504 1.0000000000
|
|
15 2 2 1 1
|
|
5.8256375675 1.0000000000
|
|
16 3 3 1 1
|
|
0.2045461288 1.0000000000
|
|
17 3 3 1 1
|
|
0.8622209508 1.0000000000
|
|
18 3 3 1 1
|
|
2.2477755054 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 2.3e-07
|
|
Ca RI_67_6_5_5_3_0_0_0_2.3e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.1082352378 1.0000000000
|
|
2 0 0 1 1
|
|
0.2607197507 1.0000000000
|
|
3 0 0 1 1
|
|
0.6201243746 1.0000000000
|
|
4 0 0 1 1
|
|
1.4476749408 1.0000000000
|
|
5 0 0 1 1
|
|
3.5416832620 1.0000000000
|
|
6 0 0 1 1
|
|
8.4140928517 1.0000000000
|
|
7 1 1 1 1
|
|
0.1112029675 1.0000000000
|
|
8 1 1 1 1
|
|
0.2863612147 1.0000000000
|
|
9 1 1 1 1
|
|
0.7951566958 1.0000000000
|
|
10 1 1 1 1
|
|
1.8016640939 1.0000000000
|
|
11 1 1 1 1
|
|
3.3088818549 1.0000000000
|
|
12 2 2 1 1
|
|
0.1181203223 1.0000000000
|
|
13 2 2 1 1
|
|
0.3876600647 1.0000000000
|
|
14 2 2 1 1
|
|
0.8452508411 1.0000000000
|
|
15 2 2 1 1
|
|
1.9553010547 1.0000000000
|
|
16 2 2 1 1
|
|
8.3201838144 1.0000000000
|
|
17 3 3 1 1
|
|
0.2414654446 1.0000000000
|
|
18 3 3 1 1
|
|
0.8943567775 1.0000000000
|
|
19 3 3 1 1
|
|
2.3388592286 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 1.0e-07
|
|
Ca RI_83_6_7_7_3_0_0_0_1.0e-07
|
|
23
|
|
1 0 0 1 1
|
|
0.1186935341 1.0000000000
|
|
2 0 0 1 1
|
|
0.2814825489 1.0000000000
|
|
3 0 0 1 1
|
|
0.6577929643 1.0000000000
|
|
4 0 0 1 1
|
|
1.5232736221 1.0000000000
|
|
5 0 0 1 1
|
|
3.6813066579 1.0000000000
|
|
6 0 0 1 1
|
|
8.6768050532 1.0000000000
|
|
7 1 1 1 1
|
|
0.1187264926 1.0000000000
|
|
8 1 1 1 1
|
|
0.2648616444 1.0000000000
|
|
9 1 1 1 1
|
|
0.5463922355 1.0000000000
|
|
10 1 1 1 1
|
|
1.1070736306 1.0000000000
|
|
11 1 1 1 1
|
|
2.1981322962 1.0000000000
|
|
12 1 1 1 1
|
|
4.3977271635 1.0000000000
|
|
13 1 1 1 1
|
|
8.8062565417 1.0000000000
|
|
14 2 2 1 1
|
|
0.1236860965 1.0000000000
|
|
15 2 2 1 1
|
|
0.2731873339 1.0000000000
|
|
16 2 2 1 1
|
|
0.5487143207 1.0000000000
|
|
17 2 2 1 1
|
|
1.0961032300 1.0000000000
|
|
18 2 2 1 1
|
|
2.1946239247 1.0000000000
|
|
19 2 2 1 1
|
|
4.3992996024 1.0000000000
|
|
20 2 2 1 1
|
|
8.8048784556 1.0000000000
|
|
21 3 3 1 1
|
|
0.2420257761 1.0000000000
|
|
22 3 3 1 1
|
|
0.8829317293 1.0000000000
|
|
23 3 3 1 1
|
|
2.3965640122 1.0000000000
|
|
|
|
# RI basis set for Ca, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 4.2e-08
|
|
Ca RI_84_6_6_5_5_0_0_0_4.2e-08
|
|
22
|
|
1 0 0 1 1
|
|
0.1133288754 1.0000000000
|
|
2 0 0 1 1
|
|
0.2764484063 1.0000000000
|
|
3 0 0 1 1
|
|
0.6377573521 1.0000000000
|
|
4 0 0 1 1
|
|
1.4772000952 1.0000000000
|
|
5 0 0 1 1
|
|
3.6811581318 1.0000000000
|
|
6 0 0 1 1
|
|
8.5661703865 1.0000000000
|
|
7 1 1 1 1
|
|
0.1111816791 1.0000000000
|
|
8 1 1 1 1
|
|
0.2849130322 1.0000000000
|
|
9 1 1 1 1
|
|
0.7477968462 1.0000000000
|
|
10 1 1 1 1
|
|
1.8292513952 1.0000000000
|
|
11 1 1 1 1
|
|
4.2795515384 1.0000000000
|
|
12 1 1 1 1
|
|
8.9812302895 1.0000000000
|
|
13 2 2 1 1
|
|
0.1207164921 1.0000000000
|
|
14 2 2 1 1
|
|
0.3639109067 1.0000000000
|
|
15 2 2 1 1
|
|
0.8604554784 1.0000000000
|
|
16 2 2 1 1
|
|
2.0071668466 1.0000000000
|
|
17 2 2 1 1
|
|
8.2778604631 1.0000000000
|
|
18 3 3 1 1
|
|
0.1366098096 1.0000000000
|
|
19 3 3 1 1
|
|
0.4061627518 1.0000000000
|
|
20 3 3 1 1
|
|
1.1442144567 1.0000000000
|
|
21 3 3 1 1
|
|
2.9387250190 1.0000000000
|
|
22 3 3 1 1
|
|
8.7671580210 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.3e-02
|
|
Sc RI_21_3_2_1_1_0_0_0_2.3e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.3793701178 1.0000000000
|
|
2 0 0 1 1
|
|
0.8859915393 1.0000000000
|
|
3 0 0 1 1
|
|
7.4979435881 1.0000000000
|
|
4 1 1 1 1
|
|
0.4625204396 1.0000000000
|
|
5 1 1 1 1
|
|
1.4673971617 1.0000000000
|
|
6 2 2 1 1
|
|
1.7301264116 1.0000000000
|
|
7 3 3 1 1
|
|
2.3313223100 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.0e-02
|
|
Sc RI_35_5_3_1_1_1_0_0_1.0e-02
|
|
11
|
|
1 0 0 1 1
|
|
0.1621850269 1.0000000000
|
|
2 0 0 1 1
|
|
0.4481178183 1.0000000000
|
|
3 0 0 1 1
|
|
1.3085808181 1.0000000000
|
|
4 0 0 1 1
|
|
3.8132997917 1.0000000000
|
|
5 0 0 1 1
|
|
12.2700356789 1.0000000000
|
|
6 1 1 1 1
|
|
0.4602693610 1.0000000000
|
|
7 1 1 1 1
|
|
0.8831357971 1.0000000000
|
|
8 1 1 1 1
|
|
1.3363048004 1.0000000000
|
|
9 2 2 1 1
|
|
2.2132593142 1.0000000000
|
|
10 3 3 1 1
|
|
2.2484125226 1.0000000000
|
|
11 4 4 1 1
|
|
0.6467127374 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 5.2e-03
|
|
Sc RI_46_3_2_2_1_1_1_0_5.2e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.2281858091 1.0000000000
|
|
2 0 0 1 1
|
|
1.6137210294 1.0000000000
|
|
3 0 0 1 1
|
|
6.4973979945 1.0000000000
|
|
4 1 1 1 1
|
|
0.3346361740 1.0000000000
|
|
5 1 1 1 1
|
|
1.5779864714 1.0000000000
|
|
6 2 2 1 1
|
|
0.5772815553 1.0000000000
|
|
7 2 2 1 1
|
|
1.8915926757 1.0000000000
|
|
8 3 3 1 1
|
|
2.5136349010 1.0000000000
|
|
9 4 4 1 1
|
|
1.2648443996 1.0000000000
|
|
10 5 5 1 1
|
|
1.0616368769 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Sc RI_57_3_3_3_3_1_0_0_1.1e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.5539516583 1.0000000000
|
|
2 0 0 1 1
|
|
1.5396113123 1.0000000000
|
|
3 0 0 1 1
|
|
4.3791738732 1.0000000000
|
|
4 1 1 1 1
|
|
0.2066653738 1.0000000000
|
|
5 1 1 1 1
|
|
0.8100707154 1.0000000000
|
|
6 1 1 1 1
|
|
1.4946851074 1.0000000000
|
|
7 2 2 1 1
|
|
0.2882384184 1.0000000000
|
|
8 2 2 1 1
|
|
1.0180618862 1.0000000000
|
|
9 2 2 1 1
|
|
2.0681252685 1.0000000000
|
|
10 3 3 1 1
|
|
0.3484091428 1.0000000000
|
|
11 3 3 1 1
|
|
1.2595982044 1.0000000000
|
|
12 3 3 1 1
|
|
3.2339861214 1.0000000000
|
|
13 4 4 1 1
|
|
1.3369839275 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 4.6e-04
|
|
Sc RI_63_6_4_3_3_1_0_0_4.6e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1959044218 1.0000000000
|
|
2 0 0 1 1
|
|
0.4608214757 1.0000000000
|
|
3 0 0 1 1
|
|
0.9008498651 1.0000000000
|
|
4 0 0 1 1
|
|
2.0869922733 1.0000000000
|
|
5 0 0 1 1
|
|
5.1759092265 1.0000000000
|
|
6 0 0 1 1
|
|
12.5499646065 1.0000000000
|
|
7 1 1 1 1
|
|
0.2663465439 1.0000000000
|
|
8 1 1 1 1
|
|
0.5051500538 1.0000000000
|
|
9 1 1 1 1
|
|
1.6166559792 1.0000000000
|
|
10 1 1 1 1
|
|
2.7786747907 1.0000000000
|
|
11 2 2 1 1
|
|
0.3362875237 1.0000000000
|
|
12 2 2 1 1
|
|
0.9204213063 1.0000000000
|
|
13 2 2 1 1
|
|
1.9253150609 1.0000000000
|
|
14 3 3 1 1
|
|
0.4158215207 1.0000000000
|
|
15 3 3 1 1
|
|
1.3402841179 1.0000000000
|
|
16 3 3 1 1
|
|
3.1601134583 1.0000000000
|
|
17 4 4 1 1
|
|
1.4097095594 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.3e-04
|
|
Sc RI_71_5_4_3_3_2_0_0_2.3e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1320310238 1.0000000000
|
|
2 0 0 1 1
|
|
0.5856309689 1.0000000000
|
|
3 0 0 1 1
|
|
1.1891797891 1.0000000000
|
|
4 0 0 1 1
|
|
2.8414938279 1.0000000000
|
|
5 0 0 1 1
|
|
10.2656989870 1.0000000000
|
|
6 1 1 1 1
|
|
0.1343326876 1.0000000000
|
|
7 1 1 1 1
|
|
0.7045610399 1.0000000000
|
|
8 1 1 1 1
|
|
1.9224426426 1.0000000000
|
|
9 1 1 1 1
|
|
4.4017967726 1.0000000000
|
|
10 2 2 1 1
|
|
0.1798177145 1.0000000000
|
|
11 2 2 1 1
|
|
1.0356948056 1.0000000000
|
|
12 2 2 1 1
|
|
1.9013696003 1.0000000000
|
|
13 3 3 1 1
|
|
0.2144087279 1.0000000000
|
|
14 3 3 1 1
|
|
1.0525872139 1.0000000000
|
|
15 3 3 1 1
|
|
2.8270696233 1.0000000000
|
|
16 4 4 1 1
|
|
0.2661407744 1.0000000000
|
|
17 4 4 1 1
|
|
1.4794440602 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 7.2e-05
|
|
Sc RI_80_6_5_4_3_2_0_0_7.2e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.1655038821 1.0000000000
|
|
2 0 0 1 1
|
|
0.4015604154 1.0000000000
|
|
3 0 0 1 1
|
|
0.9252057704 1.0000000000
|
|
4 0 0 1 1
|
|
2.1318433659 1.0000000000
|
|
5 0 0 1 1
|
|
5.1128272930 1.0000000000
|
|
6 0 0 1 1
|
|
12.6113732248 1.0000000000
|
|
7 1 1 1 1
|
|
0.1635561430 1.0000000000
|
|
8 1 1 1 1
|
|
0.5496884289 1.0000000000
|
|
9 1 1 1 1
|
|
1.6347413309 1.0000000000
|
|
10 1 1 1 1
|
|
2.3851498544 1.0000000000
|
|
11 1 1 1 1
|
|
8.1085617196 1.0000000000
|
|
12 2 2 1 1
|
|
0.2044063895 1.0000000000
|
|
13 2 2 1 1
|
|
0.8701310324 1.0000000000
|
|
14 2 2 1 1
|
|
1.4718035512 1.0000000000
|
|
15 2 2 1 1
|
|
3.4713178960 1.0000000000
|
|
16 3 3 1 1
|
|
0.2607698818 1.0000000000
|
|
17 3 3 1 1
|
|
0.9471775774 1.0000000000
|
|
18 3 3 1 1
|
|
2.9125351563 1.0000000000
|
|
19 4 4 1 1
|
|
0.2849164235 1.0000000000
|
|
20 4 4 1 1
|
|
1.7106440287 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.1e-05
|
|
Sc RI_91_7_6_4_4_2_0_0_3.1e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1178480863 1.0000000000
|
|
2 0 0 1 1
|
|
0.2635127669 1.0000000000
|
|
3 0 0 1 1
|
|
0.5975297721 1.0000000000
|
|
4 0 0 1 1
|
|
1.2887424305 1.0000000000
|
|
5 0 0 1 1
|
|
2.7541166685 1.0000000000
|
|
6 0 0 1 1
|
|
5.9222669294 1.0000000000
|
|
7 0 0 1 1
|
|
12.6528361900 1.0000000000
|
|
8 1 1 1 1
|
|
0.0976917646 1.0000000000
|
|
9 1 1 1 1
|
|
0.2549880675 1.0000000000
|
|
10 1 1 1 1
|
|
0.6712132439 1.0000000000
|
|
11 1 1 1 1
|
|
1.7901890797 1.0000000000
|
|
12 1 1 1 1
|
|
4.4182862239 1.0000000000
|
|
13 1 1 1 1
|
|
12.0160416100 1.0000000000
|
|
14 2 2 1 1
|
|
0.1325532078 1.0000000000
|
|
15 2 2 1 1
|
|
0.3644789653 1.0000000000
|
|
16 2 2 1 1
|
|
1.2105922340 1.0000000000
|
|
17 2 2 1 1
|
|
2.1827595134 1.0000000000
|
|
18 3 3 1 1
|
|
0.1354125762 1.0000000000
|
|
19 3 3 1 1
|
|
0.4193088887 1.0000000000
|
|
20 3 3 1 1
|
|
1.1992576213 1.0000000000
|
|
21 3 3 1 1
|
|
3.0721615969 1.0000000000
|
|
22 4 4 1 1
|
|
0.2282182599 1.0000000000
|
|
23 4 4 1 1
|
|
1.5815044720 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 9.6e-06
|
|
Sc RI_102_6_7_4_4_3_0_0_9.6e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1290741067 1.0000000000
|
|
2 0 0 1 1
|
|
0.2909934078 1.0000000000
|
|
3 0 0 1 1
|
|
0.6720147798 1.0000000000
|
|
4 0 0 1 1
|
|
1.7963967043 1.0000000000
|
|
5 0 0 1 1
|
|
4.7489702297 1.0000000000
|
|
6 0 0 1 1
|
|
12.2471945698 1.0000000000
|
|
7 1 1 1 1
|
|
0.1520045656 1.0000000000
|
|
8 1 1 1 1
|
|
0.3937085596 1.0000000000
|
|
9 1 1 1 1
|
|
0.7796838553 1.0000000000
|
|
10 1 1 1 1
|
|
1.5296331116 1.0000000000
|
|
11 1 1 1 1
|
|
3.0491916198 1.0000000000
|
|
12 1 1 1 1
|
|
6.2039981752 1.0000000000
|
|
13 1 1 1 1
|
|
12.6606195660 1.0000000000
|
|
14 2 2 1 1
|
|
0.1724339849 1.0000000000
|
|
15 2 2 1 1
|
|
0.4558527196 1.0000000000
|
|
16 2 2 1 1
|
|
1.1531344668 1.0000000000
|
|
17 2 2 1 1
|
|
2.3658723014 1.0000000000
|
|
18 3 3 1 1
|
|
0.2057658453 1.0000000000
|
|
19 3 3 1 1
|
|
0.6337187234 1.0000000000
|
|
20 3 3 1 1
|
|
1.8461286150 1.0000000000
|
|
21 3 3 1 1
|
|
4.2820930774 1.0000000000
|
|
22 4 4 1 1
|
|
0.2196093397 1.0000000000
|
|
23 4 4 1 1
|
|
1.0581942817 1.0000000000
|
|
24 4 4 1 1
|
|
2.6933002301 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.9e-06
|
|
Sc RI_116_6_6_6_5_3_0_0_2.9e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1111350296 1.0000000000
|
|
2 0 0 1 1
|
|
0.2256251088 1.0000000000
|
|
3 0 0 1 1
|
|
0.6605359303 1.0000000000
|
|
4 0 0 1 1
|
|
1.5793105195 1.0000000000
|
|
5 0 0 1 1
|
|
4.3833459276 1.0000000000
|
|
6 0 0 1 1
|
|
11.9593755033 1.0000000000
|
|
7 1 1 1 1
|
|
0.1287765890 1.0000000000
|
|
8 1 1 1 1
|
|
0.2895721377 1.0000000000
|
|
9 1 1 1 1
|
|
0.7672745213 1.0000000000
|
|
10 1 1 1 1
|
|
1.9449595674 1.0000000000
|
|
11 1 1 1 1
|
|
4.9978404342 1.0000000000
|
|
12 1 1 1 1
|
|
12.5262054381 1.0000000000
|
|
13 2 2 1 1
|
|
0.1489113335 1.0000000000
|
|
14 2 2 1 1
|
|
0.3003597845 1.0000000000
|
|
15 2 2 1 1
|
|
1.0117253606 1.0000000000
|
|
16 2 2 1 1
|
|
1.9669504140 1.0000000000
|
|
17 2 2 1 1
|
|
4.7886834559 1.0000000000
|
|
18 2 2 1 1
|
|
12.1610622314 1.0000000000
|
|
19 3 3 1 1
|
|
0.1761058662 1.0000000000
|
|
20 3 3 1 1
|
|
0.4334105011 1.0000000000
|
|
21 3 3 1 1
|
|
1.1800498884 1.0000000000
|
|
22 3 3 1 1
|
|
3.2326968411 1.0000000000
|
|
23 3 3 1 1
|
|
11.1111602973 1.0000000000
|
|
24 4 4 1 1
|
|
0.1930425672 1.0000000000
|
|
25 4 4 1 1
|
|
0.8484068748 1.0000000000
|
|
26 4 4 1 1
|
|
2.3104760312 1.0000000000
|
|
|
|
# RI basis set for Sc, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 9.6e-07
|
|
Sc RI_126_6_5_5_5_5_0_0_9.6e-07
|
|
26
|
|
1 0 0 1 1
|
|
0.0936243061 1.0000000000
|
|
2 0 0 1 1
|
|
0.2611826123 1.0000000000
|
|
3 0 0 1 1
|
|
0.7551570511 1.0000000000
|
|
4 0 0 1 1
|
|
1.9099094481 1.0000000000
|
|
5 0 0 1 1
|
|
4.8145722240 1.0000000000
|
|
6 0 0 1 1
|
|
12.3114291826 1.0000000000
|
|
7 1 1 1 1
|
|
0.1187854666 1.0000000000
|
|
8 1 1 1 1
|
|
0.2600016777 1.0000000000
|
|
9 1 1 1 1
|
|
0.7762519168 1.0000000000
|
|
10 1 1 1 1
|
|
2.1491940022 1.0000000000
|
|
11 1 1 1 1
|
|
4.6942012680 1.0000000000
|
|
12 2 2 1 1
|
|
0.1282977510 1.0000000000
|
|
13 2 2 1 1
|
|
0.3106410655 1.0000000000
|
|
14 2 2 1 1
|
|
1.0788777712 1.0000000000
|
|
15 2 2 1 1
|
|
2.3259075316 1.0000000000
|
|
16 2 2 1 1
|
|
11.4022052305 1.0000000000
|
|
17 3 3 1 1
|
|
0.1562036117 1.0000000000
|
|
18 3 3 1 1
|
|
0.3935663063 1.0000000000
|
|
19 3 3 1 1
|
|
1.0780281196 1.0000000000
|
|
20 3 3 1 1
|
|
2.8747846288 1.0000000000
|
|
21 3 3 1 1
|
|
7.7456069066 1.0000000000
|
|
22 4 4 1 1
|
|
0.1447569935 1.0000000000
|
|
23 4 4 1 1
|
|
0.3334678157 1.0000000000
|
|
24 4 4 1 1
|
|
1.0040005038 1.0000000000
|
|
25 4 4 1 1
|
|
2.3119937735 1.0000000000
|
|
26 4 4 1 1
|
|
10.5570354965 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.3e-02
|
|
Ti RI_25_2_2_2_1_0_0_0_2.3e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.3656779399 1.0000000000
|
|
2 0 0 1 1
|
|
1.1840101772 1.0000000000
|
|
3 1 1 1 1
|
|
0.2016093721 1.0000000000
|
|
4 1 1 1 1
|
|
1.7824678680 1.0000000000
|
|
5 2 2 1 1
|
|
0.2567356361 1.0000000000
|
|
6 2 2 1 1
|
|
2.3767920342 1.0000000000
|
|
7 3 3 1 1
|
|
2.6470852671 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 7.2e-03
|
|
Ti RI_41_3_3_3_2_0_0_0_7.2e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.5173831046 1.0000000000
|
|
2 0 0 1 1
|
|
1.8627905229 1.0000000000
|
|
3 0 0 1 1
|
|
4.9522186543 1.0000000000
|
|
4 1 1 1 1
|
|
0.1817065423 1.0000000000
|
|
5 1 1 1 1
|
|
0.5557367447 1.0000000000
|
|
6 1 1 1 1
|
|
1.7444545202 1.0000000000
|
|
7 2 2 1 1
|
|
0.2113424851 1.0000000000
|
|
8 2 2 1 1
|
|
0.4309242455 1.0000000000
|
|
9 2 2 1 1
|
|
2.7875528197 1.0000000000
|
|
10 3 3 1 1
|
|
0.3596885777 1.0000000000
|
|
11 3 3 1 1
|
|
2.7493158175 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.5e-03
|
|
Ti RI_56_2_3_3_3_1_0_0_2.5e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.4698467871 1.0000000000
|
|
2 0 0 1 1
|
|
1.2271254033 1.0000000000
|
|
3 1 1 1 1
|
|
0.1511562973 1.0000000000
|
|
4 1 1 1 1
|
|
0.5797301738 1.0000000000
|
|
5 1 1 1 1
|
|
1.8620453454 1.0000000000
|
|
6 2 2 1 1
|
|
0.1981859517 1.0000000000
|
|
7 2 2 1 1
|
|
0.8676348558 1.0000000000
|
|
8 2 2 1 1
|
|
2.2724422042 1.0000000000
|
|
9 3 3 1 1
|
|
0.1914847255 1.0000000000
|
|
10 3 3 1 1
|
|
0.6633234938 1.0000000000
|
|
11 3 3 1 1
|
|
2.8586749827 1.0000000000
|
|
12 4 4 1 1
|
|
1.6374487693 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Ti RI_61_4_4_3_3_1_0_0_1.1e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.0887829758 1.0000000000
|
|
2 0 0 1 1
|
|
0.4517088255 1.0000000000
|
|
3 0 0 1 1
|
|
1.4786353459 1.0000000000
|
|
4 0 0 1 1
|
|
5.2195726280 1.0000000000
|
|
5 1 1 1 1
|
|
0.1723158858 1.0000000000
|
|
6 1 1 1 1
|
|
0.3927316133 1.0000000000
|
|
7 1 1 1 1
|
|
2.0646156201 1.0000000000
|
|
8 1 1 1 1
|
|
4.3123137214 1.0000000000
|
|
9 2 2 1 1
|
|
0.1851976985 1.0000000000
|
|
10 2 2 1 1
|
|
0.8780715337 1.0000000000
|
|
11 2 2 1 1
|
|
2.1517910512 1.0000000000
|
|
12 3 3 1 1
|
|
0.2172167469 1.0000000000
|
|
13 3 3 1 1
|
|
0.5975627482 1.0000000000
|
|
14 3 3 1 1
|
|
2.8907183272 1.0000000000
|
|
15 4 4 1 1
|
|
1.7781986395 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 5.0e-04
|
|
Ti RI_78_4_5_4_3_2_0_0_5.0e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.2936128264 1.0000000000
|
|
2 0 0 1 1
|
|
1.1415666654 1.0000000000
|
|
3 0 0 1 1
|
|
1.6330670677 1.0000000000
|
|
4 0 0 1 1
|
|
6.3409649198 1.0000000000
|
|
5 1 1 1 1
|
|
0.1696487154 1.0000000000
|
|
6 1 1 1 1
|
|
0.4463927643 1.0000000000
|
|
7 1 1 1 1
|
|
1.2344103395 1.0000000000
|
|
8 1 1 1 1
|
|
2.9268461986 1.0000000000
|
|
9 1 1 1 1
|
|
7.3343917028 1.0000000000
|
|
10 2 2 1 1
|
|
0.1428252448 1.0000000000
|
|
11 2 2 1 1
|
|
0.3924061866 1.0000000000
|
|
12 2 2 1 1
|
|
1.2567932528 1.0000000000
|
|
13 2 2 1 1
|
|
2.4135260994 1.0000000000
|
|
14 3 3 1 1
|
|
0.2118847548 1.0000000000
|
|
15 3 3 1 1
|
|
0.7264963539 1.0000000000
|
|
16 3 3 1 1
|
|
2.8847561101 1.0000000000
|
|
17 4 4 1 1
|
|
0.2593148352 1.0000000000
|
|
18 4 4 1 1
|
|
1.9411443566 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.8e-04
|
|
Ti RI_88_6_4_4_3_2_1_0_1.8e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.1569802471 1.0000000000
|
|
2 0 0 1 1
|
|
0.3524797151 1.0000000000
|
|
3 0 0 1 1
|
|
0.9557153501 1.0000000000
|
|
4 0 0 1 1
|
|
2.3228475415 1.0000000000
|
|
5 0 0 1 1
|
|
5.4371474474 1.0000000000
|
|
6 0 0 1 1
|
|
12.8702891611 1.0000000000
|
|
7 1 1 1 1
|
|
0.1567265674 1.0000000000
|
|
8 1 1 1 1
|
|
0.4509267164 1.0000000000
|
|
9 1 1 1 1
|
|
1.8449533162 1.0000000000
|
|
10 1 1 1 1
|
|
6.2421148384 1.0000000000
|
|
11 2 2 1 1
|
|
0.1762554871 1.0000000000
|
|
12 2 2 1 1
|
|
0.4212275598 1.0000000000
|
|
13 2 2 1 1
|
|
1.7966851518 1.0000000000
|
|
14 2 2 1 1
|
|
3.3657395041 1.0000000000
|
|
15 3 3 1 1
|
|
0.2188260725 1.0000000000
|
|
16 3 3 1 1
|
|
0.7200711811 1.0000000000
|
|
17 3 3 1 1
|
|
2.9867962502 1.0000000000
|
|
18 4 4 1 1
|
|
0.4774890187 1.0000000000
|
|
19 4 4 1 1
|
|
2.1602414603 1.0000000000
|
|
20 5 5 1 1
|
|
1.0993902355 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 7.5e-05
|
|
Ti RI_92_7_5_4_3_2_1_0_7.5e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1819636573 1.0000000000
|
|
2 0 0 1 1
|
|
0.3752364097 1.0000000000
|
|
3 0 0 1 1
|
|
0.7745189849 1.0000000000
|
|
4 0 0 1 1
|
|
1.5773870057 1.0000000000
|
|
5 0 0 1 1
|
|
3.1987949578 1.0000000000
|
|
6 0 0 1 1
|
|
6.4959780828 1.0000000000
|
|
7 0 0 1 1
|
|
13.1554801447 1.0000000000
|
|
8 1 1 1 1
|
|
0.1534787050 1.0000000000
|
|
9 1 1 1 1
|
|
0.4459602017 1.0000000000
|
|
10 1 1 1 1
|
|
1.4198246353 1.0000000000
|
|
11 1 1 1 1
|
|
2.8615498828 1.0000000000
|
|
12 1 1 1 1
|
|
9.0719335892 1.0000000000
|
|
13 2 2 1 1
|
|
0.1239330572 1.0000000000
|
|
14 2 2 1 1
|
|
0.3669117919 1.0000000000
|
|
15 2 2 1 1
|
|
1.2339346853 1.0000000000
|
|
16 2 2 1 1
|
|
2.3897996995 1.0000000000
|
|
17 3 3 1 1
|
|
0.2242574433 1.0000000000
|
|
18 3 3 1 1
|
|
0.6535119424 1.0000000000
|
|
19 3 3 1 1
|
|
2.9414317000 1.0000000000
|
|
20 4 4 1 1
|
|
0.7643102702 1.0000000000
|
|
21 4 4 1 1
|
|
2.5988546438 1.0000000000
|
|
22 5 5 1 1
|
|
1.0309638668 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.6e-05
|
|
Ti RI_104_6_7_4_4_2_1_0_3.6e-05
|
|
24
|
|
1 0 0 1 1
|
|
0.1422898031 1.0000000000
|
|
2 0 0 1 1
|
|
0.3518412203 1.0000000000
|
|
3 0 0 1 1
|
|
0.9342133331 1.0000000000
|
|
4 0 0 1 1
|
|
2.0093607021 1.0000000000
|
|
5 0 0 1 1
|
|
5.1507119668 1.0000000000
|
|
6 0 0 1 1
|
|
12.8407424363 1.0000000000
|
|
7 1 1 1 1
|
|
0.1618414988 1.0000000000
|
|
8 1 1 1 1
|
|
0.3593319054 1.0000000000
|
|
9 1 1 1 1
|
|
0.7645075856 1.0000000000
|
|
10 1 1 1 1
|
|
1.5806852996 1.0000000000
|
|
11 1 1 1 1
|
|
3.2204153611 1.0000000000
|
|
12 1 1 1 1
|
|
6.4629731471 1.0000000000
|
|
13 1 1 1 1
|
|
13.0154942934 1.0000000000
|
|
14 2 2 1 1
|
|
0.1591080144 1.0000000000
|
|
15 2 2 1 1
|
|
0.3395853806 1.0000000000
|
|
16 2 2 1 1
|
|
1.4552101703 1.0000000000
|
|
17 2 2 1 1
|
|
2.3159747129 1.0000000000
|
|
18 3 3 1 1
|
|
0.1994207666 1.0000000000
|
|
19 3 3 1 1
|
|
0.7083642883 1.0000000000
|
|
20 3 3 1 1
|
|
2.3590060651 1.0000000000
|
|
21 3 3 1 1
|
|
6.6805149263 1.0000000000
|
|
22 4 4 1 1
|
|
0.7725375256 1.0000000000
|
|
23 4 4 1 1
|
|
2.6607827453 1.0000000000
|
|
24 5 5 1 1
|
|
1.0870456047 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.6e-05
|
|
Ti RI_113_7_5_5_4_3_1_0_1.6e-05
|
|
25
|
|
1 0 0 1 1
|
|
0.1628900114 1.0000000000
|
|
2 0 0 1 1
|
|
0.3340481882 1.0000000000
|
|
3 0 0 1 1
|
|
0.7317885116 1.0000000000
|
|
4 0 0 1 1
|
|
1.5671516132 1.0000000000
|
|
5 0 0 1 1
|
|
3.1649098479 1.0000000000
|
|
6 0 0 1 1
|
|
6.3946602248 1.0000000000
|
|
7 0 0 1 1
|
|
13.0072112972 1.0000000000
|
|
8 1 1 1 1
|
|
0.1430219114 1.0000000000
|
|
9 1 1 1 1
|
|
0.4327978752 1.0000000000
|
|
10 1 1 1 1
|
|
0.7836351175 1.0000000000
|
|
11 1 1 1 1
|
|
2.0043876943 1.0000000000
|
|
12 1 1 1 1
|
|
6.0071651328 1.0000000000
|
|
13 2 2 1 1
|
|
0.1509329337 1.0000000000
|
|
14 2 2 1 1
|
|
0.3326101904 1.0000000000
|
|
15 2 2 1 1
|
|
0.9736462361 1.0000000000
|
|
16 2 2 1 1
|
|
2.7260654662 1.0000000000
|
|
17 2 2 1 1
|
|
10.6168110805 1.0000000000
|
|
18 3 3 1 1
|
|
0.1910979872 1.0000000000
|
|
19 3 3 1 1
|
|
0.7887627526 1.0000000000
|
|
20 3 3 1 1
|
|
1.8298356056 1.0000000000
|
|
21 3 3 1 1
|
|
4.6921814104 1.0000000000
|
|
22 4 4 1 1
|
|
0.4341483830 1.0000000000
|
|
23 4 4 1 1
|
|
1.3158110037 1.0000000000
|
|
24 4 4 1 1
|
|
3.9621330021 1.0000000000
|
|
25 5 5 1 1
|
|
1.0924902186 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.1e-06
|
|
Ti RI_123_6_5_5_4_3_2_0_3.1e-06
|
|
25
|
|
1 0 0 1 1
|
|
0.1401813388 1.0000000000
|
|
2 0 0 1 1
|
|
0.3229849067 1.0000000000
|
|
3 0 0 1 1
|
|
0.7646094423 1.0000000000
|
|
4 0 0 1 1
|
|
2.0458905833 1.0000000000
|
|
5 0 0 1 1
|
|
5.2599465788 1.0000000000
|
|
6 0 0 1 1
|
|
12.7475933008 1.0000000000
|
|
7 1 1 1 1
|
|
0.1538352621 1.0000000000
|
|
8 1 1 1 1
|
|
0.3488934706 1.0000000000
|
|
9 1 1 1 1
|
|
0.8911924335 1.0000000000
|
|
10 1 1 1 1
|
|
2.1024955007 1.0000000000
|
|
11 1 1 1 1
|
|
6.0487556715 1.0000000000
|
|
12 2 2 1 1
|
|
0.1554587797 1.0000000000
|
|
13 2 2 1 1
|
|
0.3322707593 1.0000000000
|
|
14 2 2 1 1
|
|
0.9665976552 1.0000000000
|
|
15 2 2 1 1
|
|
2.7134940390 1.0000000000
|
|
16 2 2 1 1
|
|
10.4458874578 1.0000000000
|
|
17 3 3 1 1
|
|
0.2033236300 1.0000000000
|
|
18 3 3 1 1
|
|
0.5932058174 1.0000000000
|
|
19 3 3 1 1
|
|
1.5292388564 1.0000000000
|
|
20 3 3 1 1
|
|
3.6267251448 1.0000000000
|
|
21 4 4 1 1
|
|
0.4458959811 1.0000000000
|
|
22 4 4 1 1
|
|
1.3524942555 1.0000000000
|
|
23 4 4 1 1
|
|
4.0075062468 1.0000000000
|
|
24 5 5 1 1
|
|
0.4577854607 1.0000000000
|
|
25 5 5 1 1
|
|
1.5584820361 1.0000000000
|
|
|
|
# RI basis set for Ti, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.4e-06
|
|
Ti RI_138_6_6_6_5_3_2_0_1.4e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.1358243297 1.0000000000
|
|
2 0 0 1 1
|
|
0.2893102635 1.0000000000
|
|
3 0 0 1 1
|
|
0.7012730022 1.0000000000
|
|
4 0 0 1 1
|
|
1.9368529400 1.0000000000
|
|
5 0 0 1 1
|
|
4.2721040407 1.0000000000
|
|
6 0 0 1 1
|
|
9.2940182937 1.0000000000
|
|
7 1 1 1 1
|
|
0.1537117708 1.0000000000
|
|
8 1 1 1 1
|
|
0.3162915835 1.0000000000
|
|
9 1 1 1 1
|
|
0.8927825406 1.0000000000
|
|
10 1 1 1 1
|
|
2.0991291704 1.0000000000
|
|
11 1 1 1 1
|
|
4.3673895803 1.0000000000
|
|
12 1 1 1 1
|
|
10.0841727903 1.0000000000
|
|
13 2 2 1 1
|
|
0.1458924787 1.0000000000
|
|
14 2 2 1 1
|
|
0.3038342061 1.0000000000
|
|
15 2 2 1 1
|
|
0.7412608352 1.0000000000
|
|
16 2 2 1 1
|
|
1.4916288486 1.0000000000
|
|
17 2 2 1 1
|
|
3.0545821144 1.0000000000
|
|
18 2 2 1 1
|
|
7.9061632019 1.0000000000
|
|
19 3 3 1 1
|
|
0.1898252232 1.0000000000
|
|
20 3 3 1 1
|
|
0.4114710361 1.0000000000
|
|
21 3 3 1 1
|
|
1.2091663919 1.0000000000
|
|
22 3 3 1 1
|
|
2.8738876461 1.0000000000
|
|
23 3 3 1 1
|
|
6.9446491766 1.0000000000
|
|
24 4 4 1 1
|
|
0.4801611674 1.0000000000
|
|
25 4 4 1 1
|
|
1.4191689384 1.0000000000
|
|
26 4 4 1 1
|
|
4.2560103638 1.0000000000
|
|
27 5 5 1 1
|
|
0.5148711483 1.0000000000
|
|
28 5 5 1 1
|
|
1.5618439928 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.1e-02
|
|
V RI_32_2_2_2_2_0_0_0_2.1e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.4356714455 1.0000000000
|
|
2 0 0 1 1
|
|
1.4165911954 1.0000000000
|
|
3 1 1 1 1
|
|
0.3298070080 1.0000000000
|
|
4 1 1 1 1
|
|
2.3737545961 1.0000000000
|
|
5 2 2 1 1
|
|
0.3848351843 1.0000000000
|
|
6 2 2 1 1
|
|
3.0463450278 1.0000000000
|
|
7 3 3 1 1
|
|
0.2351685518 1.0000000000
|
|
8 3 3 1 1
|
|
3.3743992091 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 7.9e-03
|
|
V RI_41_3_3_3_2_0_0_0_7.9e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.1288083695 1.0000000000
|
|
2 0 0 1 1
|
|
0.4512098391 1.0000000000
|
|
3 0 0 1 1
|
|
1.3763337718 1.0000000000
|
|
4 1 1 1 1
|
|
0.1803156001 1.0000000000
|
|
5 1 1 1 1
|
|
0.5226458657 1.0000000000
|
|
6 1 1 1 1
|
|
2.3910841346 1.0000000000
|
|
7 2 2 1 1
|
|
0.2072301842 1.0000000000
|
|
8 2 2 1 1
|
|
0.5500825958 1.0000000000
|
|
9 2 2 1 1
|
|
3.5568920341 1.0000000000
|
|
10 3 3 1 1
|
|
0.6146672464 1.0000000000
|
|
11 3 3 1 1
|
|
3.6891143076 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.3e-03
|
|
V RI_52_5_3_3_2_1_0_0_3.3e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1620250509 1.0000000000
|
|
2 0 0 1 1
|
|
0.4265220992 1.0000000000
|
|
3 0 0 1 1
|
|
1.0821345744 1.0000000000
|
|
4 0 0 1 1
|
|
3.5312298648 1.0000000000
|
|
5 0 0 1 1
|
|
11.7138314310 1.0000000000
|
|
6 1 1 1 1
|
|
0.1851313820 1.0000000000
|
|
7 1 1 1 1
|
|
0.6103535269 1.0000000000
|
|
8 1 1 1 1
|
|
2.1804118934 1.0000000000
|
|
9 2 2 1 1
|
|
0.2027576387 1.0000000000
|
|
10 2 2 1 1
|
|
1.0460778327 1.0000000000
|
|
11 2 2 1 1
|
|
2.6705954451 1.0000000000
|
|
12 3 3 1 1
|
|
0.6280729124 1.0000000000
|
|
13 3 3 1 1
|
|
3.4907899927 1.0000000000
|
|
14 4 4 1 1
|
|
2.2492844624 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.4e-03
|
|
V RI_59_5_3_3_3_1_0_0_1.4e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1459353484 1.0000000000
|
|
2 0 0 1 1
|
|
0.5062248466 1.0000000000
|
|
3 0 0 1 1
|
|
1.1171696611 1.0000000000
|
|
4 0 0 1 1
|
|
3.0888883173 1.0000000000
|
|
5 0 0 1 1
|
|
10.3218633506 1.0000000000
|
|
6 1 1 1 1
|
|
0.1699296677 1.0000000000
|
|
7 1 1 1 1
|
|
0.7419971679 1.0000000000
|
|
8 1 1 1 1
|
|
2.1997307401 1.0000000000
|
|
9 2 2 1 1
|
|
0.2194605094 1.0000000000
|
|
10 2 2 1 1
|
|
1.0327351057 1.0000000000
|
|
11 2 2 1 1
|
|
3.0113232595 1.0000000000
|
|
12 3 3 1 1
|
|
0.2576871998 1.0000000000
|
|
13 3 3 1 1
|
|
1.0440235828 1.0000000000
|
|
14 3 3 1 1
|
|
3.7838208619 1.0000000000
|
|
15 4 4 1 1
|
|
2.2229211400 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 6.4e-04
|
|
V RI_70_5_5_4_3_1_0_0_6.4e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.1327272825 1.0000000000
|
|
2 0 0 1 1
|
|
0.4549698994 1.0000000000
|
|
3 0 0 1 1
|
|
1.0410084428 1.0000000000
|
|
4 0 0 1 1
|
|
2.7720715766 1.0000000000
|
|
5 0 0 1 1
|
|
8.9600027711 1.0000000000
|
|
6 1 1 1 1
|
|
0.1545770725 1.0000000000
|
|
7 1 1 1 1
|
|
0.3611562981 1.0000000000
|
|
8 1 1 1 1
|
|
1.2392394386 1.0000000000
|
|
9 1 1 1 1
|
|
2.6316197192 1.0000000000
|
|
10 1 1 1 1
|
|
8.7602114368 1.0000000000
|
|
11 2 2 1 1
|
|
0.1667617515 1.0000000000
|
|
12 2 2 1 1
|
|
0.4900630856 1.0000000000
|
|
13 2 2 1 1
|
|
1.4983781189 1.0000000000
|
|
14 2 2 1 1
|
|
3.0153101117 1.0000000000
|
|
15 3 3 1 1
|
|
0.2417368867 1.0000000000
|
|
16 3 3 1 1
|
|
1.1258583509 1.0000000000
|
|
17 3 3 1 1
|
|
3.7997134378 1.0000000000
|
|
18 4 4 1 1
|
|
2.2075718417 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.2e-04
|
|
V RI_80_6_5_4_3_2_0_0_3.2e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.1637193956 1.0000000000
|
|
2 0 0 1 1
|
|
0.3810568415 1.0000000000
|
|
3 0 0 1 1
|
|
1.0122518436 1.0000000000
|
|
4 0 0 1 1
|
|
2.3506573526 1.0000000000
|
|
5 0 0 1 1
|
|
5.4546163332 1.0000000000
|
|
6 0 0 1 1
|
|
13.1953277464 1.0000000000
|
|
7 1 1 1 1
|
|
0.1554295646 1.0000000000
|
|
8 1 1 1 1
|
|
0.3676180127 1.0000000000
|
|
9 1 1 1 1
|
|
1.1151477421 1.0000000000
|
|
10 1 1 1 1
|
|
2.5600644560 1.0000000000
|
|
11 1 1 1 1
|
|
8.3658244996 1.0000000000
|
|
12 2 2 1 1
|
|
0.1849810941 1.0000000000
|
|
13 2 2 1 1
|
|
0.5012780831 1.0000000000
|
|
14 2 2 1 1
|
|
1.5839602282 1.0000000000
|
|
15 2 2 1 1
|
|
2.9759277205 1.0000000000
|
|
16 3 3 1 1
|
|
0.2540099091 1.0000000000
|
|
17 3 3 1 1
|
|
1.1008057016 1.0000000000
|
|
18 3 3 1 1
|
|
3.5938698970 1.0000000000
|
|
19 4 4 1 1
|
|
0.9416623964 1.0000000000
|
|
20 4 4 1 1
|
|
3.1875119818 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.4e-04
|
|
V RI_91_6_5_4_3_2_1_0_1.4e-04
|
|
21
|
|
1 0 0 1 1
|
|
0.1659077621 1.0000000000
|
|
2 0 0 1 1
|
|
0.3777556025 1.0000000000
|
|
3 0 0 1 1
|
|
1.0199513330 1.0000000000
|
|
4 0 0 1 1
|
|
2.3861886493 1.0000000000
|
|
5 0 0 1 1
|
|
5.4920569629 1.0000000000
|
|
6 0 0 1 1
|
|
13.2141960080 1.0000000000
|
|
7 1 1 1 1
|
|
0.1544592161 1.0000000000
|
|
8 1 1 1 1
|
|
0.4106498155 1.0000000000
|
|
9 1 1 1 1
|
|
0.9707511271 1.0000000000
|
|
10 1 1 1 1
|
|
2.5872206300 1.0000000000
|
|
11 1 1 1 1
|
|
8.5466687793 1.0000000000
|
|
12 2 2 1 1
|
|
0.1973159404 1.0000000000
|
|
13 2 2 1 1
|
|
0.5266442128 1.0000000000
|
|
14 2 2 1 1
|
|
1.6039382662 1.0000000000
|
|
15 2 2 1 1
|
|
2.9118422402 1.0000000000
|
|
16 3 3 1 1
|
|
0.2690781881 1.0000000000
|
|
17 3 3 1 1
|
|
1.0907650571 1.0000000000
|
|
18 3 3 1 1
|
|
3.3734650622 1.0000000000
|
|
19 4 4 1 1
|
|
0.7557727225 1.0000000000
|
|
20 4 4 1 1
|
|
2.8879443881 1.0000000000
|
|
21 5 5 1 1
|
|
1.5781235624 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 6.4e-05
|
|
V RI_97_7_5_5_3_2_1_0_6.4e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1677175600 1.0000000000
|
|
2 0 0 1 1
|
|
0.3469230458 1.0000000000
|
|
3 0 0 1 1
|
|
0.7205683582 1.0000000000
|
|
4 0 0 1 1
|
|
1.4947284400 1.0000000000
|
|
5 0 0 1 1
|
|
3.0811982058 1.0000000000
|
|
6 0 0 1 1
|
|
6.3830688854 1.0000000000
|
|
7 0 0 1 1
|
|
13.2750662130 1.0000000000
|
|
8 1 1 1 1
|
|
0.1554931726 1.0000000000
|
|
9 1 1 1 1
|
|
0.3885328635 1.0000000000
|
|
10 1 1 1 1
|
|
0.8909987572 1.0000000000
|
|
11 1 1 1 1
|
|
2.4155606597 1.0000000000
|
|
12 1 1 1 1
|
|
7.3973103804 1.0000000000
|
|
13 2 2 1 1
|
|
0.1875892126 1.0000000000
|
|
14 2 2 1 1
|
|
0.5760766561 1.0000000000
|
|
15 2 2 1 1
|
|
1.6832800424 1.0000000000
|
|
16 2 2 1 1
|
|
3.2579768278 1.0000000000
|
|
17 2 2 1 1
|
|
11.7777769223 1.0000000000
|
|
18 3 3 1 1
|
|
0.2622391742 1.0000000000
|
|
19 3 3 1 1
|
|
1.1118303428 1.0000000000
|
|
20 3 3 1 1
|
|
3.7359090329 1.0000000000
|
|
21 4 4 1 1
|
|
1.2953817360 1.0000000000
|
|
22 4 4 1 1
|
|
3.7625171964 1.0000000000
|
|
23 5 5 1 1
|
|
1.4841648552 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.4e-05
|
|
V RI_105_4_5_4_4_3_1_0_2.4e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.3424960042 1.0000000000
|
|
2 0 0 1 1
|
|
0.7785998913 1.0000000000
|
|
3 0 0 1 1
|
|
2.2010147700 1.0000000000
|
|
4 0 0 1 1
|
|
4.2017161196 1.0000000000
|
|
5 1 1 1 1
|
|
0.1285134295 1.0000000000
|
|
6 1 1 1 1
|
|
0.3539640392 1.0000000000
|
|
7 1 1 1 1
|
|
0.9468160446 1.0000000000
|
|
8 1 1 1 1
|
|
2.8580938895 1.0000000000
|
|
9 1 1 1 1
|
|
6.7635982043 1.0000000000
|
|
10 2 2 1 1
|
|
0.1777770245 1.0000000000
|
|
11 2 2 1 1
|
|
0.6176064217 1.0000000000
|
|
12 2 2 1 1
|
|
1.5632503800 1.0000000000
|
|
13 2 2 1 1
|
|
2.8310135580 1.0000000000
|
|
14 3 3 1 1
|
|
0.1985296910 1.0000000000
|
|
15 3 3 1 1
|
|
0.7586774414 1.0000000000
|
|
16 3 3 1 1
|
|
1.3582012507 1.0000000000
|
|
17 3 3 1 1
|
|
4.2081088110 1.0000000000
|
|
18 4 4 1 1
|
|
0.1859282993 1.0000000000
|
|
19 4 4 1 1
|
|
1.3107172686 1.0000000000
|
|
20 4 4 1 1
|
|
4.4034115735 1.0000000000
|
|
21 5 5 1 1
|
|
1.7076604027 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.1e-05
|
|
V RI_113_7_5_5_4_3_1_0_1.1e-05
|
|
25
|
|
1 0 0 1 1
|
|
0.1676245518 1.0000000000
|
|
2 0 0 1 1
|
|
0.3493451625 1.0000000000
|
|
3 0 0 1 1
|
|
0.7302193196 1.0000000000
|
|
4 0 0 1 1
|
|
1.5101831430 1.0000000000
|
|
5 0 0 1 1
|
|
3.0566853630 1.0000000000
|
|
6 0 0 1 1
|
|
6.2929785191 1.0000000000
|
|
7 0 0 1 1
|
|
13.1609961651 1.0000000000
|
|
8 1 1 1 1
|
|
0.1399344616 1.0000000000
|
|
9 1 1 1 1
|
|
0.4068692640 1.0000000000
|
|
10 1 1 1 1
|
|
0.8356599474 1.0000000000
|
|
11 1 1 1 1
|
|
2.7934259906 1.0000000000
|
|
12 1 1 1 1
|
|
7.0569715864 1.0000000000
|
|
13 2 2 1 1
|
|
0.1699881401 1.0000000000
|
|
14 2 2 1 1
|
|
0.6281321870 1.0000000000
|
|
15 2 2 1 1
|
|
1.2590040690 1.0000000000
|
|
16 2 2 1 1
|
|
3.0535075287 1.0000000000
|
|
17 2 2 1 1
|
|
10.4562153348 1.0000000000
|
|
18 3 3 1 1
|
|
0.2081266342 1.0000000000
|
|
19 3 3 1 1
|
|
0.7944332494 1.0000000000
|
|
20 3 3 1 1
|
|
1.3468573866 1.0000000000
|
|
21 3 3 1 1
|
|
4.2267569049 1.0000000000
|
|
22 4 4 1 1
|
|
0.3095166203 1.0000000000
|
|
23 4 4 1 1
|
|
1.5143676574 1.0000000000
|
|
24 4 4 1 1
|
|
4.3482373802 1.0000000000
|
|
25 5 5 1 1
|
|
1.4634984826 1.0000000000
|
|
|
|
# RI basis set for V, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.3e-06
|
|
V RI_133_6_6_5_5_3_2_0_3.3e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1414548754 1.0000000000
|
|
2 0 0 1 1
|
|
0.3539216485 1.0000000000
|
|
3 0 0 1 1
|
|
0.8393878025 1.0000000000
|
|
4 0 0 1 1
|
|
2.1736940854 1.0000000000
|
|
5 0 0 1 1
|
|
5.3201700893 1.0000000000
|
|
6 0 0 1 1
|
|
12.8314232506 1.0000000000
|
|
7 1 1 1 1
|
|
0.1456041878 1.0000000000
|
|
8 1 1 1 1
|
|
0.3306525146 1.0000000000
|
|
9 1 1 1 1
|
|
1.0621505391 1.0000000000
|
|
10 1 1 1 1
|
|
2.6514576395 1.0000000000
|
|
11 1 1 1 1
|
|
5.7679808326 1.0000000000
|
|
12 1 1 1 1
|
|
12.9478843244 1.0000000000
|
|
13 2 2 1 1
|
|
0.1740944320 1.0000000000
|
|
14 2 2 1 1
|
|
0.6326236701 1.0000000000
|
|
15 2 2 1 1
|
|
1.2414452925 1.0000000000
|
|
16 2 2 1 1
|
|
3.6857042333 1.0000000000
|
|
17 2 2 1 1
|
|
8.5778574645 1.0000000000
|
|
18 3 3 1 1
|
|
0.1923590362 1.0000000000
|
|
19 3 3 1 1
|
|
0.5653331215 1.0000000000
|
|
20 3 3 1 1
|
|
1.4290446149 1.0000000000
|
|
21 3 3 1 1
|
|
3.6731458202 1.0000000000
|
|
22 3 3 1 1
|
|
11.4383315526 1.0000000000
|
|
23 4 4 1 1
|
|
0.4010128586 1.0000000000
|
|
24 4 4 1 1
|
|
1.5372034554 1.0000000000
|
|
25 4 4 1 1
|
|
4.5821743057 1.0000000000
|
|
26 5 5 1 1
|
|
0.3698661831 1.0000000000
|
|
27 5 5 1 1
|
|
1.7932658606 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.6e-02
|
|
Cr RI_26_3_2_2_1_0_0_0_1.6e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.6537430144 1.0000000000
|
|
2 0 0 1 1
|
|
1.3344896223 1.0000000000
|
|
3 0 0 1 1
|
|
3.5785490190 1.0000000000
|
|
4 1 1 1 1
|
|
1.0209186920 1.0000000000
|
|
5 1 1 1 1
|
|
1.9960398423 1.0000000000
|
|
6 2 2 1 1
|
|
0.8226194640 1.0000000000
|
|
7 2 2 1 1
|
|
3.5479022596 1.0000000000
|
|
8 3 3 1 1
|
|
3.3331187834 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 8.1e-03
|
|
Cr RI_34_4_2_2_2_0_0_0_8.1e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.3433530376 1.0000000000
|
|
2 0 0 1 1
|
|
0.9410421360 1.0000000000
|
|
3 0 0 1 1
|
|
2.0834836965 1.0000000000
|
|
4 0 0 1 1
|
|
9.8576534846 1.0000000000
|
|
5 1 1 1 1
|
|
0.7105992530 1.0000000000
|
|
6 1 1 1 1
|
|
2.5412410550 1.0000000000
|
|
7 2 2 1 1
|
|
0.8596743578 1.0000000000
|
|
8 2 2 1 1
|
|
3.7666943424 1.0000000000
|
|
9 3 3 1 1
|
|
1.2079946364 1.0000000000
|
|
10 3 3 1 1
|
|
4.2941362441 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 3.6e-03
|
|
Cr RI_49_2_3_3_2_1_0_0_3.6e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.4158699461 1.0000000000
|
|
2 0 0 1 1
|
|
1.9340745389 1.0000000000
|
|
3 1 1 1 1
|
|
0.5574852325 1.0000000000
|
|
4 1 1 1 1
|
|
1.0969542875 1.0000000000
|
|
5 1 1 1 1
|
|
2.3430531994 1.0000000000
|
|
6 2 2 1 1
|
|
0.5199393173 1.0000000000
|
|
7 2 2 1 1
|
|
1.7731968742 1.0000000000
|
|
8 2 2 1 1
|
|
3.7928921781 1.0000000000
|
|
9 3 3 1 1
|
|
1.0568840123 1.0000000000
|
|
10 3 3 1 1
|
|
3.8921378262 1.0000000000
|
|
11 4 4 1 1
|
|
2.0524031021 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.5e-03
|
|
Cr RI_60_4_3_3_2_2_0_0_1.5e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.3400721283 1.0000000000
|
|
2 0 0 1 1
|
|
0.7328820708 1.0000000000
|
|
3 0 0 1 1
|
|
1.8509940710 1.0000000000
|
|
4 0 0 1 1
|
|
7.4325945734 1.0000000000
|
|
5 1 1 1 1
|
|
0.5473237357 1.0000000000
|
|
6 1 1 1 1
|
|
1.1467980119 1.0000000000
|
|
7 1 1 1 1
|
|
2.2177167915 1.0000000000
|
|
8 2 2 1 1
|
|
0.5642768444 1.0000000000
|
|
9 2 2 1 1
|
|
1.6741919992 1.0000000000
|
|
10 2 2 1 1
|
|
2.9133299986 1.0000000000
|
|
11 3 3 1 1
|
|
0.9748541407 1.0000000000
|
|
12 3 3 1 1
|
|
3.9671457570 1.0000000000
|
|
13 4 4 1 1
|
|
1.0231152212 1.0000000000
|
|
14 4 4 1 1
|
|
4.3187461021 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 7.4e-04
|
|
Cr RI_72_5_3_3_2_2_1_0_7.4e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.2965863213 1.0000000000
|
|
2 0 0 1 1
|
|
0.7960242259 1.0000000000
|
|
3 0 0 1 1
|
|
1.7954204358 1.0000000000
|
|
4 0 0 1 1
|
|
4.8326905153 1.0000000000
|
|
5 0 0 1 1
|
|
14.1751579415 1.0000000000
|
|
6 1 1 1 1
|
|
0.5249395531 1.0000000000
|
|
7 1 1 1 1
|
|
1.2597461452 1.0000000000
|
|
8 1 1 1 1
|
|
2.3128963796 1.0000000000
|
|
9 2 2 1 1
|
|
0.4885869986 1.0000000000
|
|
10 2 2 1 1
|
|
1.5484269505 1.0000000000
|
|
11 2 2 1 1
|
|
2.6589188814 1.0000000000
|
|
12 3 3 1 1
|
|
0.9040671134 1.0000000000
|
|
13 3 3 1 1
|
|
4.4472665570 1.0000000000
|
|
14 4 4 1 1
|
|
1.1189544997 1.0000000000
|
|
15 4 4 1 1
|
|
4.3378345974 1.0000000000
|
|
16 5 5 1 1
|
|
1.4238245852 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 3.1e-04
|
|
Cr RI_75_5_4_3_2_2_1_0_3.1e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.3151135892 1.0000000000
|
|
2 0 0 1 1
|
|
0.8064558494 1.0000000000
|
|
3 0 0 1 1
|
|
2.0257570875 1.0000000000
|
|
4 0 0 1 1
|
|
5.1086957364 1.0000000000
|
|
5 0 0 1 1
|
|
14.0343010391 1.0000000000
|
|
6 1 1 1 1
|
|
0.7000166858 1.0000000000
|
|
7 1 1 1 1
|
|
0.9223489658 1.0000000000
|
|
8 1 1 1 1
|
|
2.4642662528 1.0000000000
|
|
9 1 1 1 1
|
|
7.2066293538 1.0000000000
|
|
10 2 2 1 1
|
|
0.5412022589 1.0000000000
|
|
11 2 2 1 1
|
|
1.2197567614 1.0000000000
|
|
12 2 2 1 1
|
|
3.2327563160 1.0000000000
|
|
13 3 3 1 1
|
|
1.0532303735 1.0000000000
|
|
14 3 3 1 1
|
|
3.7581816093 1.0000000000
|
|
15 4 4 1 1
|
|
1.3992104512 1.0000000000
|
|
16 4 4 1 1
|
|
4.9206975586 1.0000000000
|
|
17 5 5 1 1
|
|
1.4884815017 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.1e-04
|
|
Cr RI_87_5_4_4_3_2_1_0_1.1e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.2898320635 1.0000000000
|
|
2 0 0 1 1
|
|
0.7824947447 1.0000000000
|
|
3 0 0 1 1
|
|
2.0513885608 1.0000000000
|
|
4 0 0 1 1
|
|
5.1146492188 1.0000000000
|
|
5 0 0 1 1
|
|
14.1199533940 1.0000000000
|
|
6 1 1 1 1
|
|
0.3465875593 1.0000000000
|
|
7 1 1 1 1
|
|
1.0661525356 1.0000000000
|
|
8 1 1 1 1
|
|
2.3523395608 1.0000000000
|
|
9 1 1 1 1
|
|
7.1316845122 1.0000000000
|
|
10 2 2 1 1
|
|
0.3540649868 1.0000000000
|
|
11 2 2 1 1
|
|
1.1942859430 1.0000000000
|
|
12 2 2 1 1
|
|
3.0495856296 1.0000000000
|
|
13 2 2 1 1
|
|
8.1141538434 1.0000000000
|
|
14 3 3 1 1
|
|
0.5447896484 1.0000000000
|
|
15 3 3 1 1
|
|
1.3537548849 1.0000000000
|
|
16 3 3 1 1
|
|
4.0346442046 1.0000000000
|
|
17 4 4 1 1
|
|
1.4218125454 1.0000000000
|
|
18 4 4 1 1
|
|
4.2815510868 1.0000000000
|
|
19 5 5 1 1
|
|
1.6821926813 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 5.4e-05
|
|
Cr RI_100_6_5_4_3_3_1_0_5.4e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.2679776828 1.0000000000
|
|
2 0 0 1 1
|
|
0.6326680608 1.0000000000
|
|
3 0 0 1 1
|
|
1.2334818071 1.0000000000
|
|
4 0 0 1 1
|
|
2.4784887935 1.0000000000
|
|
5 0 0 1 1
|
|
5.8822192809 1.0000000000
|
|
6 0 0 1 1
|
|
13.9449633189 1.0000000000
|
|
7 1 1 1 1
|
|
0.3367833444 1.0000000000
|
|
8 1 1 1 1
|
|
0.9114042824 1.0000000000
|
|
9 1 1 1 1
|
|
2.1724932796 1.0000000000
|
|
10 1 1 1 1
|
|
3.4557073559 1.0000000000
|
|
11 1 1 1 1
|
|
9.4312716843 1.0000000000
|
|
12 2 2 1 1
|
|
0.3299383501 1.0000000000
|
|
13 2 2 1 1
|
|
1.1636780402 1.0000000000
|
|
14 2 2 1 1
|
|
2.8690710442 1.0000000000
|
|
15 2 2 1 1
|
|
8.3794463619 1.0000000000
|
|
16 3 3 1 1
|
|
0.4849261374 1.0000000000
|
|
17 3 3 1 1
|
|
1.2499876162 1.0000000000
|
|
18 3 3 1 1
|
|
4.3865980083 1.0000000000
|
|
19 4 4 1 1
|
|
0.4990743819 1.0000000000
|
|
20 4 4 1 1
|
|
1.4924046530 1.0000000000
|
|
21 4 4 1 1
|
|
4.7326837437 1.0000000000
|
|
22 5 5 1 1
|
|
1.5649133034 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 2.4e-05
|
|
Cr RI_117_4_4_4_3_3_3_0_2.4e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.2254838716 1.0000000000
|
|
2 0 0 1 1
|
|
0.8749464408 1.0000000000
|
|
3 0 0 1 1
|
|
2.0936756777 1.0000000000
|
|
4 0 0 1 1
|
|
4.7725819308 1.0000000000
|
|
5 1 1 1 1
|
|
0.2639700464 1.0000000000
|
|
6 1 1 1 1
|
|
0.9083045892 1.0000000000
|
|
7 1 1 1 1
|
|
2.7821291118 1.0000000000
|
|
8 1 1 1 1
|
|
8.7949372063 1.0000000000
|
|
9 2 2 1 1
|
|
0.3494878878 1.0000000000
|
|
10 2 2 1 1
|
|
1.1413311249 1.0000000000
|
|
11 2 2 1 1
|
|
3.2151229403 1.0000000000
|
|
12 2 2 1 1
|
|
9.6278166107 1.0000000000
|
|
13 3 3 1 1
|
|
0.3631113722 1.0000000000
|
|
14 3 3 1 1
|
|
1.3315376323 1.0000000000
|
|
15 3 3 1 1
|
|
4.3344392051 1.0000000000
|
|
16 4 4 1 1
|
|
0.4948317346 1.0000000000
|
|
17 4 4 1 1
|
|
1.5297556006 1.0000000000
|
|
18 4 4 1 1
|
|
4.8613277276 1.0000000000
|
|
19 5 5 1 1
|
|
0.3979892793 1.0000000000
|
|
20 5 5 1 1
|
|
1.0720293418 1.0000000000
|
|
21 5 5 1 1
|
|
2.2523344988 1.0000000000
|
|
|
|
# RI basis set for Cr, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 6.2e-06
|
|
Cr RI_134_5_4_4_4_4_3_0_6.2e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.2785383070 1.0000000000
|
|
2 0 0 1 1
|
|
0.8427127465 1.0000000000
|
|
3 0 0 1 1
|
|
2.2719364766 1.0000000000
|
|
4 0 0 1 1
|
|
5.6032410653 1.0000000000
|
|
5 0 0 1 1
|
|
14.6254364674 1.0000000000
|
|
6 1 1 1 1
|
|
0.3136163553 1.0000000000
|
|
7 1 1 1 1
|
|
0.9885667909 1.0000000000
|
|
8 1 1 1 1
|
|
2.8867576017 1.0000000000
|
|
9 1 1 1 1
|
|
7.8986608644 1.0000000000
|
|
10 2 2 1 1
|
|
0.3667117909 1.0000000000
|
|
11 2 2 1 1
|
|
1.1081511793 1.0000000000
|
|
12 2 2 1 1
|
|
3.3651153234 1.0000000000
|
|
13 2 2 1 1
|
|
7.9181349490 1.0000000000
|
|
14 3 3 1 1
|
|
0.3682392289 1.0000000000
|
|
15 3 3 1 1
|
|
0.9669012262 1.0000000000
|
|
16 3 3 1 1
|
|
1.9205978601 1.0000000000
|
|
17 3 3 1 1
|
|
4.9582703840 1.0000000000
|
|
18 4 4 1 1
|
|
0.3865265188 1.0000000000
|
|
19 4 4 1 1
|
|
0.8819864556 1.0000000000
|
|
20 4 4 1 1
|
|
1.7184257899 1.0000000000
|
|
21 4 4 1 1
|
|
5.2657458553 1.0000000000
|
|
22 5 5 1 1
|
|
0.3574503837 1.0000000000
|
|
23 5 5 1 1
|
|
0.6567666263 1.0000000000
|
|
24 5 5 1 1
|
|
2.0377968611 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.3e-02
|
|
Mn RI_29_3_3_2_1_0_0_0_2.3e-02
|
|
9
|
|
1 0 0 1 1
|
|
0.6200355134 1.0000000000
|
|
2 0 0 1 1
|
|
1.5430892571 1.0000000000
|
|
3 0 0 1 1
|
|
4.5945314228 1.0000000000
|
|
4 1 1 1 1
|
|
0.1974563526 1.0000000000
|
|
5 1 1 1 1
|
|
0.9717057893 1.0000000000
|
|
6 1 1 1 1
|
|
2.3076562984 1.0000000000
|
|
7 2 2 1 1
|
|
0.4942524717 1.0000000000
|
|
8 2 2 1 1
|
|
3.9243393596 1.0000000000
|
|
9 3 3 1 1
|
|
3.6618861819 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
Mn RI_37_4_3_2_2_0_0_0_1.1e-02
|
|
11
|
|
1 0 0 1 1
|
|
0.2639986775 1.0000000000
|
|
2 0 0 1 1
|
|
0.5877614535 1.0000000000
|
|
3 0 0 1 1
|
|
3.2652258107 1.0000000000
|
|
4 0 0 1 1
|
|
11.9520413745 1.0000000000
|
|
5 1 1 1 1
|
|
0.2504957534 1.0000000000
|
|
6 1 1 1 1
|
|
0.8877868607 1.0000000000
|
|
7 1 1 1 1
|
|
2.1954902518 1.0000000000
|
|
8 2 2 1 1
|
|
0.5490702178 1.0000000000
|
|
9 2 2 1 1
|
|
4.0601450285 1.0000000000
|
|
10 3 3 1 1
|
|
0.6910396855 1.0000000000
|
|
11 3 3 1 1
|
|
4.1822231428 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 5.2e-03
|
|
Mn RI_48_3_3_3_3_0_0_0_5.2e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.8691950402 1.0000000000
|
|
2 0 0 1 1
|
|
1.5912985516 1.0000000000
|
|
3 0 0 1 1
|
|
4.0912567719 1.0000000000
|
|
4 1 1 1 1
|
|
0.2090046564 1.0000000000
|
|
5 1 1 1 1
|
|
0.5989278369 1.0000000000
|
|
6 1 1 1 1
|
|
3.0204829468 1.0000000000
|
|
7 2 2 1 1
|
|
0.2330701136 1.0000000000
|
|
8 2 2 1 1
|
|
0.6655908608 1.0000000000
|
|
9 2 2 1 1
|
|
4.2386647393 1.0000000000
|
|
10 3 3 1 1
|
|
0.2695276473 1.0000000000
|
|
11 3 3 1 1
|
|
0.9560920759 1.0000000000
|
|
12 3 3 1 1
|
|
5.0128481484 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.3e-03
|
|
Mn RI_61_4_4_3_3_1_0_0_2.3e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1462724702 1.0000000000
|
|
2 0 0 1 1
|
|
0.4839429824 1.0000000000
|
|
3 0 0 1 1
|
|
1.9108602029 1.0000000000
|
|
4 0 0 1 1
|
|
7.5019256594 1.0000000000
|
|
5 1 1 1 1
|
|
0.2280062488 1.0000000000
|
|
6 1 1 1 1
|
|
0.4213361261 1.0000000000
|
|
7 1 1 1 1
|
|
3.4767778146 1.0000000000
|
|
8 1 1 1 1
|
|
7.4460029255 1.0000000000
|
|
9 2 2 1 1
|
|
0.2465540094 1.0000000000
|
|
10 2 2 1 1
|
|
0.9956966760 1.0000000000
|
|
11 2 2 1 1
|
|
3.3506243464 1.0000000000
|
|
12 3 3 1 1
|
|
0.2804139714 1.0000000000
|
|
13 3 3 1 1
|
|
0.8432113249 1.0000000000
|
|
14 3 3 1 1
|
|
4.5339107588 1.0000000000
|
|
15 4 4 1 1
|
|
4.4031652820 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Mn RI_71_5_4_3_3_2_0_0_1.1e-03
|
|
17
|
|
1 0 0 1 1
|
|
0.2076679888 1.0000000000
|
|
2 0 0 1 1
|
|
0.5973389690 1.0000000000
|
|
3 0 0 1 1
|
|
1.8305908199 1.0000000000
|
|
4 0 0 1 1
|
|
4.5195098377 1.0000000000
|
|
5 0 0 1 1
|
|
12.9374966095 1.0000000000
|
|
6 1 1 1 1
|
|
0.2322216449 1.0000000000
|
|
7 1 1 1 1
|
|
0.4884258649 1.0000000000
|
|
8 1 1 1 1
|
|
3.7162670563 1.0000000000
|
|
9 1 1 1 1
|
|
7.3832937821 1.0000000000
|
|
10 2 2 1 1
|
|
0.2415299252 1.0000000000
|
|
11 2 2 1 1
|
|
1.0174776143 1.0000000000
|
|
12 2 2 1 1
|
|
3.6227560639 1.0000000000
|
|
13 3 3 1 1
|
|
0.3138803927 1.0000000000
|
|
14 3 3 1 1
|
|
0.9345335023 1.0000000000
|
|
15 3 3 1 1
|
|
4.6735670995 1.0000000000
|
|
16 4 4 1 1
|
|
1.3026128852 1.0000000000
|
|
17 4 4 1 1
|
|
5.6822712004 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.6e-04
|
|
Mn RI_85_5_5_3_3_2_1_0_2.6e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1826823183 1.0000000000
|
|
2 0 0 1 1
|
|
0.6936987665 1.0000000000
|
|
3 0 0 1 1
|
|
1.6708141877 1.0000000000
|
|
4 0 0 1 1
|
|
3.5082965667 1.0000000000
|
|
5 0 0 1 1
|
|
10.0790423009 1.0000000000
|
|
6 1 1 1 1
|
|
0.2007639763 1.0000000000
|
|
7 1 1 1 1
|
|
0.7220758255 1.0000000000
|
|
8 1 1 1 1
|
|
1.4548610343 1.0000000000
|
|
9 1 1 1 1
|
|
3.3877002312 1.0000000000
|
|
10 1 1 1 1
|
|
10.4853267666 1.0000000000
|
|
11 2 2 1 1
|
|
0.2431200312 1.0000000000
|
|
12 2 2 1 1
|
|
1.0637408307 1.0000000000
|
|
13 2 2 1 1
|
|
3.7191251770 1.0000000000
|
|
14 3 3 1 1
|
|
0.2944389004 1.0000000000
|
|
15 3 3 1 1
|
|
1.0735821413 1.0000000000
|
|
16 3 3 1 1
|
|
4.6670665246 1.0000000000
|
|
17 4 4 1 1
|
|
1.4348755077 1.0000000000
|
|
18 4 4 1 1
|
|
5.8547226666 1.0000000000
|
|
19 5 5 1 1
|
|
1.3845306733 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 8.2e-05
|
|
Mn RI_91_6_5_4_3_2_1_0_8.2e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.2196034136 1.0000000000
|
|
2 0 0 1 1
|
|
0.5120132443 1.0000000000
|
|
3 0 0 1 1
|
|
1.1415188372 1.0000000000
|
|
4 0 0 1 1
|
|
2.5842515800 1.0000000000
|
|
5 0 0 1 1
|
|
6.0579861647 1.0000000000
|
|
6 0 0 1 1
|
|
14.0501307188 1.0000000000
|
|
7 1 1 1 1
|
|
0.1966168126 1.0000000000
|
|
8 1 1 1 1
|
|
0.5229959462 1.0000000000
|
|
9 1 1 1 1
|
|
0.8994505379 1.0000000000
|
|
10 1 1 1 1
|
|
2.8240597069 1.0000000000
|
|
11 1 1 1 1
|
|
8.9673485742 1.0000000000
|
|
12 2 2 1 1
|
|
0.2379082110 1.0000000000
|
|
13 2 2 1 1
|
|
0.6154665780 1.0000000000
|
|
14 2 2 1 1
|
|
1.5410485772 1.0000000000
|
|
15 2 2 1 1
|
|
3.5845246258 1.0000000000
|
|
16 3 3 1 1
|
|
0.2964472062 1.0000000000
|
|
17 3 3 1 1
|
|
1.2216218289 1.0000000000
|
|
18 3 3 1 1
|
|
4.5783820199 1.0000000000
|
|
19 4 4 1 1
|
|
1.3647583863 1.0000000000
|
|
20 4 4 1 1
|
|
5.6545740595 1.0000000000
|
|
21 5 5 1 1
|
|
1.6787510470 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 3.7e-05
|
|
Mn RI_111_6_5_4_4_2_1_1_3.7e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1836646780 1.0000000000
|
|
2 0 0 1 1
|
|
0.4420680766 1.0000000000
|
|
3 0 0 1 1
|
|
1.1105479543 1.0000000000
|
|
4 0 0 1 1
|
|
2.7309227646 1.0000000000
|
|
5 0 0 1 1
|
|
6.5406052726 1.0000000000
|
|
6 0 0 1 1
|
|
14.4359904212 1.0000000000
|
|
7 1 1 1 1
|
|
0.1941027543 1.0000000000
|
|
8 1 1 1 1
|
|
0.4904009674 1.0000000000
|
|
9 1 1 1 1
|
|
0.8000004816 1.0000000000
|
|
10 1 1 1 1
|
|
3.4531738736 1.0000000000
|
|
11 1 1 1 1
|
|
7.4899988660 1.0000000000
|
|
12 2 2 1 1
|
|
0.1868117991 1.0000000000
|
|
13 2 2 1 1
|
|
0.5127700574 1.0000000000
|
|
14 2 2 1 1
|
|
1.3868610280 1.0000000000
|
|
15 2 2 1 1
|
|
3.7503053332 1.0000000000
|
|
16 3 3 1 1
|
|
0.2621892948 1.0000000000
|
|
17 3 3 1 1
|
|
1.0565611970 1.0000000000
|
|
18 3 3 1 1
|
|
1.6690124028 1.0000000000
|
|
19 3 3 1 1
|
|
5.4000500696 1.0000000000
|
|
20 4 4 1 1
|
|
1.4276256658 1.0000000000
|
|
21 4 4 1 1
|
|
6.4136273602 1.0000000000
|
|
22 5 5 1 1
|
|
1.8231157786 1.0000000000
|
|
23 6 6 1 1
|
|
3.1090158085 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.5e-05
|
|
Mn RI_117_7_5_4_4_4_1_0_1.5e-05
|
|
25
|
|
1 0 0 1 1
|
|
0.2513804066 1.0000000000
|
|
2 0 0 1 1
|
|
0.4923798750 1.0000000000
|
|
3 0 0 1 1
|
|
0.9690161755 1.0000000000
|
|
4 0 0 1 1
|
|
1.8996700636 1.0000000000
|
|
5 0 0 1 1
|
|
3.7128321914 1.0000000000
|
|
6 0 0 1 1
|
|
7.2597134265 1.0000000000
|
|
7 0 0 1 1
|
|
14.2297532626 1.0000000000
|
|
8 1 1 1 1
|
|
0.1995888839 1.0000000000
|
|
9 1 1 1 1
|
|
0.5547163914 1.0000000000
|
|
10 1 1 1 1
|
|
0.9957073666 1.0000000000
|
|
11 1 1 1 1
|
|
3.3031283105 1.0000000000
|
|
12 1 1 1 1
|
|
8.7609170382 1.0000000000
|
|
13 2 2 1 1
|
|
0.2227851676 1.0000000000
|
|
14 2 2 1 1
|
|
0.6625966103 1.0000000000
|
|
15 2 2 1 1
|
|
1.5988823117 1.0000000000
|
|
16 2 2 1 1
|
|
3.9031486026 1.0000000000
|
|
17 3 3 1 1
|
|
0.2685622739 1.0000000000
|
|
18 3 3 1 1
|
|
0.9591638175 1.0000000000
|
|
19 3 3 1 1
|
|
1.6623736960 1.0000000000
|
|
20 3 3 1 1
|
|
5.4132006328 1.0000000000
|
|
21 4 4 1 1
|
|
0.1725104872 1.0000000000
|
|
22 4 4 1 1
|
|
0.8551624414 1.0000000000
|
|
23 4 4 1 1
|
|
2.2474988246 1.0000000000
|
|
24 4 4 1 1
|
|
6.7158948487 1.0000000000
|
|
25 5 5 1 1
|
|
1.9262825217 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 6.3e-06
|
|
Mn RI_122_7_6_4_4_3_2_0_6.3e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.2402715681 1.0000000000
|
|
2 0 0 1 1
|
|
0.4767730706 1.0000000000
|
|
3 0 0 1 1
|
|
0.9586318331 1.0000000000
|
|
4 0 0 1 1
|
|
1.8955625101 1.0000000000
|
|
5 0 0 1 1
|
|
3.6618434274 1.0000000000
|
|
6 0 0 1 1
|
|
7.0837713638 1.0000000000
|
|
7 0 0 1 1
|
|
13.9175907767 1.0000000000
|
|
8 1 1 1 1
|
|
0.2024914600 1.0000000000
|
|
9 1 1 1 1
|
|
0.4809018150 1.0000000000
|
|
10 1 1 1 1
|
|
1.2231860588 1.0000000000
|
|
11 1 1 1 1
|
|
2.9589253822 1.0000000000
|
|
12 1 1 1 1
|
|
6.3301958475 1.0000000000
|
|
13 1 1 1 1
|
|
13.8289040693 1.0000000000
|
|
14 2 2 1 1
|
|
0.2240155609 1.0000000000
|
|
15 2 2 1 1
|
|
0.5705981202 1.0000000000
|
|
16 2 2 1 1
|
|
1.5615321285 1.0000000000
|
|
17 2 2 1 1
|
|
3.8587823201 1.0000000000
|
|
18 3 3 1 1
|
|
0.2540401392 1.0000000000
|
|
19 3 3 1 1
|
|
0.7064144656 1.0000000000
|
|
20 3 3 1 1
|
|
1.6136474942 1.0000000000
|
|
21 3 3 1 1
|
|
5.4150880856 1.0000000000
|
|
22 4 4 1 1
|
|
0.6088795774 1.0000000000
|
|
23 4 4 1 1
|
|
1.9002956886 1.0000000000
|
|
24 4 4 1 1
|
|
6.4363626724 1.0000000000
|
|
25 5 5 1 1
|
|
0.7142938036 1.0000000000
|
|
26 5 5 1 1
|
|
2.1554223853 1.0000000000
|
|
|
|
# RI basis set for Mn, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.6e-06
|
|
Mn RI_130_6_5_5_5_3_2_0_2.6e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1973082893 1.0000000000
|
|
2 0 0 1 1
|
|
0.4189831876 1.0000000000
|
|
3 0 0 1 1
|
|
0.9851133085 1.0000000000
|
|
4 0 0 1 1
|
|
3.1301876726 1.0000000000
|
|
5 0 0 1 1
|
|
6.6751836224 1.0000000000
|
|
6 0 0 1 1
|
|
14.0208634847 1.0000000000
|
|
7 1 1 1 1
|
|
0.2105364824 1.0000000000
|
|
8 1 1 1 1
|
|
0.4489893034 1.0000000000
|
|
9 1 1 1 1
|
|
1.1723011013 1.0000000000
|
|
10 1 1 1 1
|
|
3.1383524672 1.0000000000
|
|
11 1 1 1 1
|
|
9.2910513193 1.0000000000
|
|
12 2 2 1 1
|
|
0.2392912428 1.0000000000
|
|
13 2 2 1 1
|
|
0.5042728176 1.0000000000
|
|
14 2 2 1 1
|
|
1.2804760551 1.0000000000
|
|
15 2 2 1 1
|
|
4.3220348204 1.0000000000
|
|
16 2 2 1 1
|
|
10.8131673790 1.0000000000
|
|
17 3 3 1 1
|
|
0.2586964680 1.0000000000
|
|
18 3 3 1 1
|
|
0.6228765893 1.0000000000
|
|
19 3 3 1 1
|
|
1.7563421082 1.0000000000
|
|
20 3 3 1 1
|
|
4.2222088375 1.0000000000
|
|
21 3 3 1 1
|
|
10.9788718211 1.0000000000
|
|
22 4 4 1 1
|
|
0.5837893139 1.0000000000
|
|
23 4 4 1 1
|
|
1.7154448248 1.0000000000
|
|
24 4 4 1 1
|
|
6.0466497250 1.0000000000
|
|
25 5 5 1 1
|
|
0.8474084928 1.0000000000
|
|
26 5 5 1 1
|
|
2.2791377432 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.9e-02
|
|
Fe RI_33_3_2_2_2_0_0_0_1.9e-02
|
|
9
|
|
1 0 0 1 1
|
|
0.5643616044 1.0000000000
|
|
2 0 0 1 1
|
|
2.0834427278 1.0000000000
|
|
3 0 0 1 1
|
|
8.3821066020 1.0000000000
|
|
4 1 1 1 1
|
|
0.3472777303 1.0000000000
|
|
5 1 1 1 1
|
|
3.3842823890 1.0000000000
|
|
6 2 2 1 1
|
|
0.4404022320 1.0000000000
|
|
7 2 2 1 1
|
|
4.3868489339 1.0000000000
|
|
8 3 3 1 1
|
|
0.5528059707 1.0000000000
|
|
9 3 3 1 1
|
|
5.9042359098 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 6.7e-03
|
|
Fe RI_41_3_3_3_2_0_0_0_6.7e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.8390810224 1.0000000000
|
|
2 0 0 1 1
|
|
1.4070541156 1.0000000000
|
|
3 0 0 1 1
|
|
4.6306923135 1.0000000000
|
|
4 1 1 1 1
|
|
0.2517705610 1.0000000000
|
|
5 1 1 1 1
|
|
0.4793470273 1.0000000000
|
|
6 1 1 1 1
|
|
3.1509154360 1.0000000000
|
|
7 2 2 1 1
|
|
0.2349127618 1.0000000000
|
|
8 2 2 1 1
|
|
0.7343629669 1.0000000000
|
|
9 2 2 1 1
|
|
4.0100344917 1.0000000000
|
|
10 3 3 1 1
|
|
0.6367774921 1.0000000000
|
|
11 3 3 1 1
|
|
5.0183331123 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 3.3e-03
|
|
Fe RI_55_5_4_3_2_1_0_0_3.3e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1918627980 1.0000000000
|
|
2 0 0 1 1
|
|
0.4806049790 1.0000000000
|
|
3 0 0 1 1
|
|
1.4571232234 1.0000000000
|
|
4 0 0 1 1
|
|
4.0266880586 1.0000000000
|
|
5 0 0 1 1
|
|
11.3419767376 1.0000000000
|
|
6 1 1 1 1
|
|
0.1999304582 1.0000000000
|
|
7 1 1 1 1
|
|
0.5868331159 1.0000000000
|
|
8 1 1 1 1
|
|
1.9556327848 1.0000000000
|
|
9 1 1 1 1
|
|
3.0256925402 1.0000000000
|
|
10 2 2 1 1
|
|
0.2509911323 1.0000000000
|
|
11 2 2 1 1
|
|
0.7731714343 1.0000000000
|
|
12 2 2 1 1
|
|
4.2236544349 1.0000000000
|
|
13 3 3 1 1
|
|
0.6340749827 1.0000000000
|
|
14 3 3 1 1
|
|
4.8720424188 1.0000000000
|
|
15 4 4 1 1
|
|
7.1678771087 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.6e-03
|
|
Fe RI_65_5_5_3_3_1_0_0_1.6e-03
|
|
17
|
|
1 0 0 1 1
|
|
0.1580380676 1.0000000000
|
|
2 0 0 1 1
|
|
0.4275125692 1.0000000000
|
|
3 0 0 1 1
|
|
1.1686492112 1.0000000000
|
|
4 0 0 1 1
|
|
3.1937629029 1.0000000000
|
|
5 0 0 1 1
|
|
8.5749046446 1.0000000000
|
|
6 1 1 1 1
|
|
0.1748340229 1.0000000000
|
|
7 1 1 1 1
|
|
0.4684051214 1.0000000000
|
|
8 1 1 1 1
|
|
1.3301078671 1.0000000000
|
|
9 1 1 1 1
|
|
3.6376831128 1.0000000000
|
|
10 1 1 1 1
|
|
10.0004132783 1.0000000000
|
|
11 2 2 1 1
|
|
0.2663393635 1.0000000000
|
|
12 2 2 1 1
|
|
0.7513426159 1.0000000000
|
|
13 2 2 1 1
|
|
4.5030554074 1.0000000000
|
|
14 3 3 1 1
|
|
0.2665884053 1.0000000000
|
|
15 3 3 1 1
|
|
0.8897052297 1.0000000000
|
|
16 3 3 1 1
|
|
5.0561653504 1.0000000000
|
|
17 4 4 1 1
|
|
7.1460046197 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 8.0e-04
|
|
Fe RI_77_6_4_4_3_2_0_0_8.0e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.2224131967 1.0000000000
|
|
2 0 0 1 1
|
|
0.5016185977 1.0000000000
|
|
3 0 0 1 1
|
|
1.2132289701 1.0000000000
|
|
4 0 0 1 1
|
|
2.8184657512 1.0000000000
|
|
5 0 0 1 1
|
|
6.2514330508 1.0000000000
|
|
6 0 0 1 1
|
|
13.9621807487 1.0000000000
|
|
7 1 1 1 1
|
|
0.2326754643 1.0000000000
|
|
8 1 1 1 1
|
|
0.5001683254 1.0000000000
|
|
9 1 1 1 1
|
|
3.8987482477 1.0000000000
|
|
10 1 1 1 1
|
|
7.0371042214 1.0000000000
|
|
11 2 2 1 1
|
|
0.2413617431 1.0000000000
|
|
12 2 2 1 1
|
|
0.7425285200 1.0000000000
|
|
13 2 2 1 1
|
|
3.8553406481 1.0000000000
|
|
14 2 2 1 1
|
|
7.5906568347 1.0000000000
|
|
15 3 3 1 1
|
|
0.2993058832 1.0000000000
|
|
16 3 3 1 1
|
|
0.8620868264 1.0000000000
|
|
17 3 3 1 1
|
|
5.2814360164 1.0000000000
|
|
18 4 4 1 1
|
|
1.1061699070 1.0000000000
|
|
19 4 4 1 1
|
|
5.4246012105 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 3.8e-04
|
|
Fe RI_84_7_4_3_3_2_1_0_3.8e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.2550144878 1.0000000000
|
|
2 0 0 1 1
|
|
0.4981456400 1.0000000000
|
|
3 0 0 1 1
|
|
0.9756169332 1.0000000000
|
|
4 0 0 1 1
|
|
1.9047506174 1.0000000000
|
|
5 0 0 1 1
|
|
3.7054252931 1.0000000000
|
|
6 0 0 1 1
|
|
7.2103179322 1.0000000000
|
|
7 0 0 1 1
|
|
14.0521626326 1.0000000000
|
|
8 1 1 1 1
|
|
0.2194274727 1.0000000000
|
|
9 1 1 1 1
|
|
0.5460717167 1.0000000000
|
|
10 1 1 1 1
|
|
3.6163881580 1.0000000000
|
|
11 1 1 1 1
|
|
8.5516348776 1.0000000000
|
|
12 2 2 1 1
|
|
0.2626942104 1.0000000000
|
|
13 2 2 1 1
|
|
0.7713308159 1.0000000000
|
|
14 2 2 1 1
|
|
4.2795301559 1.0000000000
|
|
15 3 3 1 1
|
|
0.2852068925 1.0000000000
|
|
16 3 3 1 1
|
|
0.8986512134 1.0000000000
|
|
17 3 3 1 1
|
|
5.0545539788 1.0000000000
|
|
18 4 4 1 1
|
|
1.0935197469 1.0000000000
|
|
19 4 4 1 1
|
|
6.0675103543 1.0000000000
|
|
20 5 5 1 1
|
|
1.2373005740 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.7e-04
|
|
Fe RI_90_5_5_4_3_2_1_0_1.7e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.1678438967 1.0000000000
|
|
2 0 0 1 1
|
|
0.5258282965 1.0000000000
|
|
3 0 0 1 1
|
|
2.0001433062 1.0000000000
|
|
4 0 0 1 1
|
|
3.4047389476 1.0000000000
|
|
5 0 0 1 1
|
|
9.0408247669 1.0000000000
|
|
6 1 1 1 1
|
|
0.1986873158 1.0000000000
|
|
7 1 1 1 1
|
|
0.5937165057 1.0000000000
|
|
8 1 1 1 1
|
|
1.7037626429 1.0000000000
|
|
9 1 1 1 1
|
|
3.6314504902 1.0000000000
|
|
10 1 1 1 1
|
|
10.6550200050 1.0000000000
|
|
11 2 2 1 1
|
|
0.2414031045 1.0000000000
|
|
12 2 2 1 1
|
|
0.8584748491 1.0000000000
|
|
13 2 2 1 1
|
|
2.9276661075 1.0000000000
|
|
14 2 2 1 1
|
|
4.1755735072 1.0000000000
|
|
15 3 3 1 1
|
|
0.2768841132 1.0000000000
|
|
16 3 3 1 1
|
|
0.9245324271 1.0000000000
|
|
17 3 3 1 1
|
|
5.0733434780 1.0000000000
|
|
18 4 4 1 1
|
|
1.0217147999 1.0000000000
|
|
19 4 4 1 1
|
|
5.8237100491 1.0000000000
|
|
20 5 5 1 1
|
|
1.2456583642 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 7.2e-05
|
|
Fe RI_97_5_5_4_4_2_1_0_7.2e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.1367360190 1.0000000000
|
|
2 0 0 1 1
|
|
0.5400152311 1.0000000000
|
|
3 0 0 1 1
|
|
1.2175834739 1.0000000000
|
|
4 0 0 1 1
|
|
2.5336016384 1.0000000000
|
|
5 0 0 1 1
|
|
7.5362720152 1.0000000000
|
|
6 1 1 1 1
|
|
0.1924461737 1.0000000000
|
|
7 1 1 1 1
|
|
0.5944295302 1.0000000000
|
|
8 1 1 1 1
|
|
1.0921256135 1.0000000000
|
|
9 1 1 1 1
|
|
3.3345778637 1.0000000000
|
|
10 1 1 1 1
|
|
10.3910354025 1.0000000000
|
|
11 2 2 1 1
|
|
0.2232891511 1.0000000000
|
|
12 2 2 1 1
|
|
0.6349254103 1.0000000000
|
|
13 2 2 1 1
|
|
1.7178473970 1.0000000000
|
|
14 2 2 1 1
|
|
4.0464687837 1.0000000000
|
|
15 3 3 1 1
|
|
0.2414276262 1.0000000000
|
|
16 3 3 1 1
|
|
0.8557176420 1.0000000000
|
|
17 3 3 1 1
|
|
1.5217244691 1.0000000000
|
|
18 3 3 1 1
|
|
5.6755100230 1.0000000000
|
|
19 4 4 1 1
|
|
1.1550837413 1.0000000000
|
|
20 4 4 1 1
|
|
6.5170409178 1.0000000000
|
|
21 5 5 1 1
|
|
1.3373283066 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 2.7e-05
|
|
Fe RI_110_4_5_5_4_3_1_0_2.7e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1185819408 1.0000000000
|
|
2 0 0 1 1
|
|
0.5410107264 1.0000000000
|
|
3 0 0 1 1
|
|
2.6484842850 1.0000000000
|
|
4 0 0 1 1
|
|
6.7623107389 1.0000000000
|
|
5 1 1 1 1
|
|
0.1805654696 1.0000000000
|
|
6 1 1 1 1
|
|
0.6328910503 1.0000000000
|
|
7 1 1 1 1
|
|
1.1771869969 1.0000000000
|
|
8 1 1 1 1
|
|
3.5795950355 1.0000000000
|
|
9 1 1 1 1
|
|
8.3194907578 1.0000000000
|
|
10 2 2 1 1
|
|
0.1997384341 1.0000000000
|
|
11 2 2 1 1
|
|
0.4793105606 1.0000000000
|
|
12 2 2 1 1
|
|
1.2758787202 1.0000000000
|
|
13 2 2 1 1
|
|
4.4400429380 1.0000000000
|
|
14 2 2 1 1
|
|
11.7605223047 1.0000000000
|
|
15 3 3 1 1
|
|
0.2342396364 1.0000000000
|
|
16 3 3 1 1
|
|
0.9188096421 1.0000000000
|
|
17 3 3 1 1
|
|
1.4959564022 1.0000000000
|
|
18 3 3 1 1
|
|
5.3590894371 1.0000000000
|
|
19 4 4 1 1
|
|
0.8036866482 1.0000000000
|
|
20 4 4 1 1
|
|
1.8577413511 1.0000000000
|
|
21 4 4 1 1
|
|
6.6501684383 1.0000000000
|
|
22 5 5 1 1
|
|
1.5891195017 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.2e-05
|
|
Fe RI_119_6_5_5_5_3_1_0_1.2e-05
|
|
25
|
|
1 0 0 1 1
|
|
0.1857637510 1.0000000000
|
|
2 0 0 1 1
|
|
0.4163778670 1.0000000000
|
|
3 0 0 1 1
|
|
1.0459295165 1.0000000000
|
|
4 0 0 1 1
|
|
3.0204487593 1.0000000000
|
|
5 0 0 1 1
|
|
6.6741474484 1.0000000000
|
|
6 0 0 1 1
|
|
14.1461462691 1.0000000000
|
|
7 1 1 1 1
|
|
0.1995505736 1.0000000000
|
|
8 1 1 1 1
|
|
0.6124792826 1.0000000000
|
|
9 1 1 1 1
|
|
0.9469642153 1.0000000000
|
|
10 1 1 1 1
|
|
3.1953046548 1.0000000000
|
|
11 1 1 1 1
|
|
9.8471210192 1.0000000000
|
|
12 2 2 1 1
|
|
0.2232032348 1.0000000000
|
|
13 2 2 1 1
|
|
0.4543569415 1.0000000000
|
|
14 2 2 1 1
|
|
1.2008830929 1.0000000000
|
|
15 2 2 1 1
|
|
4.6086131484 1.0000000000
|
|
16 2 2 1 1
|
|
12.4196735589 1.0000000000
|
|
17 3 3 1 1
|
|
0.2240109902 1.0000000000
|
|
18 3 3 1 1
|
|
0.7260984590 1.0000000000
|
|
19 3 3 1 1
|
|
1.1465819166 1.0000000000
|
|
20 3 3 1 1
|
|
3.9042061156 1.0000000000
|
|
21 3 3 1 1
|
|
9.3929688092 1.0000000000
|
|
22 4 4 1 1
|
|
0.5898921786 1.0000000000
|
|
23 4 4 1 1
|
|
1.6080043137 1.0000000000
|
|
24 4 4 1 1
|
|
6.5081071674 1.0000000000
|
|
25 5 5 1 1
|
|
1.3759865533 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 5.0e-06
|
|
Fe RI_126_6_6_5_4_3_2_0_5.0e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1995531536 1.0000000000
|
|
2 0 0 1 1
|
|
0.4468983826 1.0000000000
|
|
3 0 0 1 1
|
|
1.0980200114 1.0000000000
|
|
4 0 0 1 1
|
|
2.9690216441 1.0000000000
|
|
5 0 0 1 1
|
|
6.5844096914 1.0000000000
|
|
6 0 0 1 1
|
|
14.1268113876 1.0000000000
|
|
7 1 1 1 1
|
|
0.1936200585 1.0000000000
|
|
8 1 1 1 1
|
|
0.4681304850 1.0000000000
|
|
9 1 1 1 1
|
|
1.2546703451 1.0000000000
|
|
10 1 1 1 1
|
|
2.9786185681 1.0000000000
|
|
11 1 1 1 1
|
|
6.1982058134 1.0000000000
|
|
12 1 1 1 1
|
|
13.1151149210 1.0000000000
|
|
13 2 2 1 1
|
|
0.2232486713 1.0000000000
|
|
14 2 2 1 1
|
|
0.5057146462 1.0000000000
|
|
15 2 2 1 1
|
|
1.3247845901 1.0000000000
|
|
16 2 2 1 1
|
|
4.4226001907 1.0000000000
|
|
17 2 2 1 1
|
|
12.4566267422 1.0000000000
|
|
18 3 3 1 1
|
|
0.2390157088 1.0000000000
|
|
19 3 3 1 1
|
|
0.5906238026 1.0000000000
|
|
20 3 3 1 1
|
|
1.4977734454 1.0000000000
|
|
21 3 3 1 1
|
|
5.5512814029 1.0000000000
|
|
22 4 4 1 1
|
|
0.5539128412 1.0000000000
|
|
23 4 4 1 1
|
|
1.5428021396 1.0000000000
|
|
24 4 4 1 1
|
|
6.1853585585 1.0000000000
|
|
25 5 5 1 1
|
|
0.7653168279 1.0000000000
|
|
26 5 5 1 1
|
|
2.0087087582 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 2.5e-06
|
|
Fe RI_144_7_5_5_5_3_2_1_2.5e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.1855818158 1.0000000000
|
|
2 0 0 1 1
|
|
0.3961007384 1.0000000000
|
|
3 0 0 1 1
|
|
0.8571618601 1.0000000000
|
|
4 0 0 1 1
|
|
1.8381149016 1.0000000000
|
|
5 0 0 1 1
|
|
3.7432681945 1.0000000000
|
|
6 0 0 1 1
|
|
7.8299390044 1.0000000000
|
|
7 0 0 1 1
|
|
17.2146040902 1.0000000000
|
|
8 1 1 1 1
|
|
0.2018789982 1.0000000000
|
|
9 1 1 1 1
|
|
0.4075859689 1.0000000000
|
|
10 1 1 1 1
|
|
0.9812251062 1.0000000000
|
|
11 1 1 1 1
|
|
3.9296485140 1.0000000000
|
|
12 1 1 1 1
|
|
9.5624337216 1.0000000000
|
|
13 2 2 1 1
|
|
0.2116002745 1.0000000000
|
|
14 2 2 1 1
|
|
0.5335457079 1.0000000000
|
|
15 2 2 1 1
|
|
1.4798517313 1.0000000000
|
|
16 2 2 1 1
|
|
4.3664389416 1.0000000000
|
|
17 2 2 1 1
|
|
11.4353968307 1.0000000000
|
|
18 3 3 1 1
|
|
0.2104264366 1.0000000000
|
|
19 3 3 1 1
|
|
0.5074459839 1.0000000000
|
|
20 3 3 1 1
|
|
1.3920001267 1.0000000000
|
|
21 3 3 1 1
|
|
2.7460059628 1.0000000000
|
|
22 3 3 1 1
|
|
6.3807716147 1.0000000000
|
|
23 4 4 1 1
|
|
0.6851503371 1.0000000000
|
|
24 4 4 1 1
|
|
1.7001597719 1.0000000000
|
|
25 4 4 1 1
|
|
6.9758961987 1.0000000000
|
|
26 5 5 1 1
|
|
0.7269178056 1.0000000000
|
|
27 5 5 1 1
|
|
1.9767714503 1.0000000000
|
|
28 6 6 1 1
|
|
1.4234097485 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 8.3e-07
|
|
Fe RI_160_7_8_5_5_4_3_0_8.3e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.2186658429 1.0000000000
|
|
2 0 0 1 1
|
|
0.4414756388 1.0000000000
|
|
3 0 0 1 1
|
|
0.9061898797 1.0000000000
|
|
4 0 0 1 1
|
|
1.8390008326 1.0000000000
|
|
5 0 0 1 1
|
|
3.6493663536 1.0000000000
|
|
6 0 0 1 1
|
|
7.1540539522 1.0000000000
|
|
7 0 0 1 1
|
|
14.0262108917 1.0000000000
|
|
8 1 1 1 1
|
|
0.2183362467 1.0000000000
|
|
9 1 1 1 1
|
|
0.4237556097 1.0000000000
|
|
10 1 1 1 1
|
|
0.7875348011 1.0000000000
|
|
11 1 1 1 1
|
|
1.4047723483 1.0000000000
|
|
12 1 1 1 1
|
|
2.4968903802 1.0000000000
|
|
13 1 1 1 1
|
|
4.4388461439 1.0000000000
|
|
14 1 1 1 1
|
|
7.8962689192 1.0000000000
|
|
15 1 1 1 1
|
|
14.0146519699 1.0000000000
|
|
16 2 2 1 1
|
|
0.2115308702 1.0000000000
|
|
17 2 2 1 1
|
|
0.4742574936 1.0000000000
|
|
18 2 2 1 1
|
|
1.0588787099 1.0000000000
|
|
19 2 2 1 1
|
|
4.3705904657 1.0000000000
|
|
20 2 2 1 1
|
|
11.7827999769 1.0000000000
|
|
21 3 3 1 1
|
|
0.2349104604 1.0000000000
|
|
22 3 3 1 1
|
|
0.4822133861 1.0000000000
|
|
23 3 3 1 1
|
|
1.1519577793 1.0000000000
|
|
24 3 3 1 1
|
|
4.1975386089 1.0000000000
|
|
25 3 3 1 1
|
|
10.3038245630 1.0000000000
|
|
26 4 4 1 1
|
|
0.3830721683 1.0000000000
|
|
27 4 4 1 1
|
|
1.3575137693 1.0000000000
|
|
28 4 4 1 1
|
|
3.3628612278 1.0000000000
|
|
29 4 4 1 1
|
|
8.6078110336 1.0000000000
|
|
30 5 5 1 1
|
|
0.4209338349 1.0000000000
|
|
31 5 5 1 1
|
|
1.5521659817 1.0000000000
|
|
32 5 5 1 1
|
|
6.5867738533 1.0000000000
|
|
|
|
# RI basis set for Fe, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 3.6e-07
|
|
Fe RI_162_7_7_6_5_4_3_0_3.6e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.2101115026 1.0000000000
|
|
2 0 0 1 1
|
|
0.4284089906 1.0000000000
|
|
3 0 0 1 1
|
|
0.8733724944 1.0000000000
|
|
4 0 0 1 1
|
|
1.7808983382 1.0000000000
|
|
5 0 0 1 1
|
|
3.6434136453 1.0000000000
|
|
6 0 0 1 1
|
|
7.1394911540 1.0000000000
|
|
7 0 0 1 1
|
|
13.8179281593 1.0000000000
|
|
8 1 1 1 1
|
|
0.1976727106 1.0000000000
|
|
9 1 1 1 1
|
|
0.4414878170 1.0000000000
|
|
10 1 1 1 1
|
|
1.0312566045 1.0000000000
|
|
11 1 1 1 1
|
|
1.9293775498 1.0000000000
|
|
12 1 1 1 1
|
|
3.6398142809 1.0000000000
|
|
13 1 1 1 1
|
|
7.0628020727 1.0000000000
|
|
14 1 1 1 1
|
|
13.7355060847 1.0000000000
|
|
15 2 2 1 1
|
|
0.2194086981 1.0000000000
|
|
16 2 2 1 1
|
|
0.4606007928 1.0000000000
|
|
17 2 2 1 1
|
|
1.0091824566 1.0000000000
|
|
18 2 2 1 1
|
|
2.6265725353 1.0000000000
|
|
19 2 2 1 1
|
|
5.9733579322 1.0000000000
|
|
20 2 2 1 1
|
|
12.2405249805 1.0000000000
|
|
21 3 3 1 1
|
|
0.2214663308 1.0000000000
|
|
22 3 3 1 1
|
|
0.5229907220 1.0000000000
|
|
23 3 3 1 1
|
|
1.2267281224 1.0000000000
|
|
24 3 3 1 1
|
|
3.1514428436 1.0000000000
|
|
25 3 3 1 1
|
|
7.4314658594 1.0000000000
|
|
26 4 4 1 1
|
|
0.3812433265 1.0000000000
|
|
27 4 4 1 1
|
|
1.2702672606 1.0000000000
|
|
28 4 4 1 1
|
|
3.5506928481 1.0000000000
|
|
29 4 4 1 1
|
|
9.3747378608 1.0000000000
|
|
30 5 5 1 1
|
|
0.4424889875 1.0000000000
|
|
31 5 5 1 1
|
|
1.5307561667 1.0000000000
|
|
32 5 5 1 1
|
|
4.6214968678 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.5e-02
|
|
Co RI_30_4_3_2_1_0_0_0_2.5e-02
|
|
10
|
|
1 0 0 1 1
|
|
0.3890863736 1.0000000000
|
|
2 0 0 1 1
|
|
0.9294496749 1.0000000000
|
|
3 0 0 1 1
|
|
2.2419482599 1.0000000000
|
|
4 0 0 1 1
|
|
5.7891803593 1.0000000000
|
|
5 1 1 1 1
|
|
0.1592898830 1.0000000000
|
|
6 1 1 1 1
|
|
1.3093030854 1.0000000000
|
|
7 1 1 1 1
|
|
2.9536880345 1.0000000000
|
|
8 2 2 1 1
|
|
0.5867716894 1.0000000000
|
|
9 2 2 1 1
|
|
5.1186292410 1.0000000000
|
|
10 3 3 1 1
|
|
5.2124637422 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.2e-02
|
|
Co RI_37_4_3_2_2_0_0_0_1.2e-02
|
|
11
|
|
1 0 0 1 1
|
|
0.2971318190 1.0000000000
|
|
2 0 0 1 1
|
|
0.4999755109 1.0000000000
|
|
3 0 0 1 1
|
|
1.9799633194 1.0000000000
|
|
4 0 0 1 1
|
|
13.0594892602 1.0000000000
|
|
5 1 1 1 1
|
|
0.2797885638 1.0000000000
|
|
6 1 1 1 1
|
|
0.8310486481 1.0000000000
|
|
7 1 1 1 1
|
|
2.9541900816 1.0000000000
|
|
8 2 2 1 1
|
|
0.6960057881 1.0000000000
|
|
9 2 2 1 1
|
|
5.0986826372 1.0000000000
|
|
10 3 3 1 1
|
|
0.7803139139 1.0000000000
|
|
11 3 3 1 1
|
|
5.5131121450 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 6.1e-03
|
|
Co RI_49_4_3_3_3_0_0_0_6.1e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.1384132086 1.0000000000
|
|
2 0 0 1 1
|
|
0.4579043353 1.0000000000
|
|
3 0 0 1 1
|
|
4.3305376867 1.0000000000
|
|
4 0 0 1 1
|
|
15.2600474830 1.0000000000
|
|
5 1 1 1 1
|
|
0.2733410049 1.0000000000
|
|
6 1 1 1 1
|
|
0.5602963222 1.0000000000
|
|
7 1 1 1 1
|
|
3.9759490236 1.0000000000
|
|
8 2 2 1 1
|
|
0.3004709650 1.0000000000
|
|
9 2 2 1 1
|
|
0.7938252545 1.0000000000
|
|
10 2 2 1 1
|
|
5.4883862797 1.0000000000
|
|
11 3 3 1 1
|
|
0.3543839133 1.0000000000
|
|
12 3 3 1 1
|
|
0.9792583519 1.0000000000
|
|
13 3 3 1 1
|
|
6.4420143848 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.8e-03
|
|
Co RI_58_4_3_3_3_1_0_0_2.8e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1427943005 1.0000000000
|
|
2 0 0 1 1
|
|
0.4782542440 1.0000000000
|
|
3 0 0 1 1
|
|
3.1597740459 1.0000000000
|
|
4 0 0 1 1
|
|
8.2998105802 1.0000000000
|
|
5 1 1 1 1
|
|
0.2564746384 1.0000000000
|
|
6 1 1 1 1
|
|
0.6291538005 1.0000000000
|
|
7 1 1 1 1
|
|
3.5032732484 1.0000000000
|
|
8 2 2 1 1
|
|
0.2805591156 1.0000000000
|
|
9 2 2 1 1
|
|
0.9556189896 1.0000000000
|
|
10 2 2 1 1
|
|
4.5066069096 1.0000000000
|
|
11 3 3 1 1
|
|
0.3361980143 1.0000000000
|
|
12 3 3 1 1
|
|
1.0363453793 1.0000000000
|
|
13 3 3 1 1
|
|
5.7345670966 1.0000000000
|
|
14 4 4 1 1
|
|
6.4724281517 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.3e-03
|
|
Co RI_73_4_5_3_3_2_0_0_1.3e-03
|
|
17
|
|
1 0 0 1 1
|
|
0.1897588303 1.0000000000
|
|
2 0 0 1 1
|
|
0.6399706648 1.0000000000
|
|
3 0 0 1 1
|
|
2.9642504818 1.0000000000
|
|
4 0 0 1 1
|
|
8.6038597109 1.0000000000
|
|
5 1 1 1 1
|
|
0.2261766780 1.0000000000
|
|
6 1 1 1 1
|
|
0.4812548645 1.0000000000
|
|
7 1 1 1 1
|
|
2.1429490290 1.0000000000
|
|
8 1 1 1 1
|
|
4.1962293977 1.0000000000
|
|
9 1 1 1 1
|
|
12.3462213195 1.0000000000
|
|
10 2 2 1 1
|
|
0.2625106000 1.0000000000
|
|
11 2 2 1 1
|
|
1.2213795576 1.0000000000
|
|
12 2 2 1 1
|
|
4.2417210373 1.0000000000
|
|
13 3 3 1 1
|
|
0.3092131420 1.0000000000
|
|
14 3 3 1 1
|
|
1.1192207503 1.0000000000
|
|
15 3 3 1 1
|
|
5.5757090805 1.0000000000
|
|
16 4 4 1 1
|
|
1.6573173434 1.0000000000
|
|
17 4 4 1 1
|
|
6.4210247851 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 4.8e-04
|
|
Co RI_81_4_4_3_3_2_1_0_4.8e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.2235281136 1.0000000000
|
|
2 0 0 1 1
|
|
0.6697035887 1.0000000000
|
|
3 0 0 1 1
|
|
2.7291619130 1.0000000000
|
|
4 0 0 1 1
|
|
6.7944577777 1.0000000000
|
|
5 1 1 1 1
|
|
0.2341719897 1.0000000000
|
|
6 1 1 1 1
|
|
0.7588845293 1.0000000000
|
|
7 1 1 1 1
|
|
3.8250434079 1.0000000000
|
|
8 1 1 1 1
|
|
9.4299323721 1.0000000000
|
|
9 2 2 1 1
|
|
0.2858012803 1.0000000000
|
|
10 2 2 1 1
|
|
1.0391586034 1.0000000000
|
|
11 2 2 1 1
|
|
4.3632328353 1.0000000000
|
|
12 3 3 1 1
|
|
0.3206753953 1.0000000000
|
|
13 3 3 1 1
|
|
1.1531434544 1.0000000000
|
|
14 3 3 1 1
|
|
5.4198566172 1.0000000000
|
|
15 4 4 1 1
|
|
1.4427912688 1.0000000000
|
|
16 4 4 1 1
|
|
6.3856396514 1.0000000000
|
|
17 5 5 1 1
|
|
1.6055480421 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.9e-04
|
|
Co RI_89_4_5_4_3_2_1_0_1.9e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1752927614 1.0000000000
|
|
2 0 0 1 1
|
|
0.5543148009 1.0000000000
|
|
3 0 0 1 1
|
|
3.5901850275 1.0000000000
|
|
4 0 0 1 1
|
|
6.3771222919 1.0000000000
|
|
5 1 1 1 1
|
|
0.2157516298 1.0000000000
|
|
6 1 1 1 1
|
|
0.6500359026 1.0000000000
|
|
7 1 1 1 1
|
|
1.1653798694 1.0000000000
|
|
8 1 1 1 1
|
|
3.3583645940 1.0000000000
|
|
9 1 1 1 1
|
|
12.2543030270 1.0000000000
|
|
10 2 2 1 1
|
|
0.2429516175 1.0000000000
|
|
11 2 2 1 1
|
|
0.6651084421 1.0000000000
|
|
12 2 2 1 1
|
|
1.7528229575 1.0000000000
|
|
13 2 2 1 1
|
|
4.3617717993 1.0000000000
|
|
14 3 3 1 1
|
|
0.3131010526 1.0000000000
|
|
15 3 3 1 1
|
|
1.2989699039 1.0000000000
|
|
16 3 3 1 1
|
|
5.4008443158 1.0000000000
|
|
17 4 4 1 1
|
|
1.4196537035 1.0000000000
|
|
18 4 4 1 1
|
|
6.4862415524 1.0000000000
|
|
19 5 5 1 1
|
|
1.8110190155 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 9.3e-05
|
|
Co RI_96_6_5_5_3_2_1_0_9.3e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.2251180129 1.0000000000
|
|
2 0 0 1 1
|
|
0.5236749079 1.0000000000
|
|
3 0 0 1 1
|
|
1.2082106967 1.0000000000
|
|
4 0 0 1 1
|
|
2.7722422084 1.0000000000
|
|
5 0 0 1 1
|
|
6.2499635551 1.0000000000
|
|
6 0 0 1 1
|
|
14.0663076284 1.0000000000
|
|
7 1 1 1 1
|
|
0.2102471282 1.0000000000
|
|
8 1 1 1 1
|
|
0.7683275922 1.0000000000
|
|
9 1 1 1 1
|
|
1.2982768737 1.0000000000
|
|
10 1 1 1 1
|
|
3.2982754200 1.0000000000
|
|
11 1 1 1 1
|
|
11.6440101018 1.0000000000
|
|
12 2 2 1 1
|
|
0.2515443242 1.0000000000
|
|
13 2 2 1 1
|
|
0.6762934341 1.0000000000
|
|
14 2 2 1 1
|
|
1.6201707997 1.0000000000
|
|
15 2 2 1 1
|
|
4.4694787988 1.0000000000
|
|
16 2 2 1 1
|
|
12.8032097342 1.0000000000
|
|
17 3 3 1 1
|
|
0.3153432094 1.0000000000
|
|
18 3 3 1 1
|
|
1.3343235032 1.0000000000
|
|
19 3 3 1 1
|
|
5.4572941600 1.0000000000
|
|
20 4 4 1 1
|
|
1.5459003058 1.0000000000
|
|
21 4 4 1 1
|
|
6.2339584180 1.0000000000
|
|
22 5 5 1 1
|
|
1.8803204799 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 4.0e-05
|
|
Co RI_105_5_6_5_4_2_1_0_4.0e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1788322835 1.0000000000
|
|
2 0 0 1 1
|
|
0.4833110523 1.0000000000
|
|
3 0 0 1 1
|
|
1.1427048423 1.0000000000
|
|
4 0 0 1 1
|
|
2.6456663933 1.0000000000
|
|
5 0 0 1 1
|
|
6.8305639381 1.0000000000
|
|
6 1 1 1 1
|
|
0.2083337534 1.0000000000
|
|
7 1 1 1 1
|
|
0.5216907805 1.0000000000
|
|
8 1 1 1 1
|
|
1.2724173732 1.0000000000
|
|
9 1 1 1 1
|
|
2.8592142833 1.0000000000
|
|
10 1 1 1 1
|
|
6.0043683912 1.0000000000
|
|
11 1 1 1 1
|
|
13.1891684001 1.0000000000
|
|
12 2 2 1 1
|
|
0.2290973593 1.0000000000
|
|
13 2 2 1 1
|
|
0.7943196804 1.0000000000
|
|
14 2 2 1 1
|
|
1.5065557646 1.0000000000
|
|
15 2 2 1 1
|
|
5.6482097261 1.0000000000
|
|
16 2 2 1 1
|
|
8.5702875971 1.0000000000
|
|
17 3 3 1 1
|
|
0.2557021427 1.0000000000
|
|
18 3 3 1 1
|
|
0.8751862014 1.0000000000
|
|
19 3 3 1 1
|
|
1.5539052552 1.0000000000
|
|
20 3 3 1 1
|
|
6.3021003788 1.0000000000
|
|
21 4 4 1 1
|
|
1.5828246855 1.0000000000
|
|
22 4 4 1 1
|
|
6.4481565254 1.0000000000
|
|
23 5 5 1 1
|
|
2.1383180218 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.8e-05
|
|
Co RI_119_7_7_5_4_3_1_0_1.8e-05
|
|
27
|
|
1 0 0 1 1
|
|
0.2343653345 1.0000000000
|
|
2 0 0 1 1
|
|
0.4636718484 1.0000000000
|
|
3 0 0 1 1
|
|
0.9294423064 1.0000000000
|
|
4 0 0 1 1
|
|
1.8331030740 1.0000000000
|
|
5 0 0 1 1
|
|
3.5463797048 1.0000000000
|
|
6 0 0 1 1
|
|
6.9323313792 1.0000000000
|
|
7 0 0 1 1
|
|
13.7280436329 1.0000000000
|
|
8 1 1 1 1
|
|
0.2177878908 1.0000000000
|
|
9 1 1 1 1
|
|
0.4699037143 1.0000000000
|
|
10 1 1 1 1
|
|
0.9715702858 1.0000000000
|
|
11 1 1 1 1
|
|
1.7860531930 1.0000000000
|
|
12 1 1 1 1
|
|
3.5090653495 1.0000000000
|
|
13 1 1 1 1
|
|
6.9214172942 1.0000000000
|
|
14 1 1 1 1
|
|
13.6475597703 1.0000000000
|
|
15 2 2 1 1
|
|
0.2353201538 1.0000000000
|
|
16 2 2 1 1
|
|
0.6850565350 1.0000000000
|
|
17 2 2 1 1
|
|
1.3603723613 1.0000000000
|
|
18 2 2 1 1
|
|
5.4238300288 1.0000000000
|
|
19 2 2 1 1
|
|
10.4823654566 1.0000000000
|
|
20 3 3 1 1
|
|
0.2529879433 1.0000000000
|
|
21 3 3 1 1
|
|
0.8710849327 1.0000000000
|
|
22 3 3 1 1
|
|
1.4633098905 1.0000000000
|
|
23 3 3 1 1
|
|
6.3546427328 1.0000000000
|
|
24 4 4 1 1
|
|
0.6462365173 1.0000000000
|
|
25 4 4 1 1
|
|
1.8036741872 1.0000000000
|
|
26 4 4 1 1
|
|
6.8787957283 1.0000000000
|
|
27 5 5 1 1
|
|
2.1344874520 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 8.7e-06
|
|
Co RI_134_7_6_5_5_3_2_0_8.7e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.2327290391 1.0000000000
|
|
2 0 0 1 1
|
|
0.4628115753 1.0000000000
|
|
3 0 0 1 1
|
|
0.9270450832 1.0000000000
|
|
4 0 0 1 1
|
|
1.8332919707 1.0000000000
|
|
5 0 0 1 1
|
|
3.5763074925 1.0000000000
|
|
6 0 0 1 1
|
|
7.0328802415 1.0000000000
|
|
7 0 0 1 1
|
|
13.9435358493 1.0000000000
|
|
8 1 1 1 1
|
|
0.2002664026 1.0000000000
|
|
9 1 1 1 1
|
|
0.4832970952 1.0000000000
|
|
10 1 1 1 1
|
|
1.3956293218 1.0000000000
|
|
11 1 1 1 1
|
|
2.9029597661 1.0000000000
|
|
12 1 1 1 1
|
|
6.1048919570 1.0000000000
|
|
13 1 1 1 1
|
|
13.4895765217 1.0000000000
|
|
14 2 2 1 1
|
|
0.2309190277 1.0000000000
|
|
15 2 2 1 1
|
|
0.6500952311 1.0000000000
|
|
16 2 2 1 1
|
|
1.2879332769 1.0000000000
|
|
17 2 2 1 1
|
|
5.0856570470 1.0000000000
|
|
18 2 2 1 1
|
|
13.4932123231 1.0000000000
|
|
19 3 3 1 1
|
|
0.2718038791 1.0000000000
|
|
20 3 3 1 1
|
|
0.6813744474 1.0000000000
|
|
21 3 3 1 1
|
|
1.7998130378 1.0000000000
|
|
22 3 3 1 1
|
|
4.8630162019 1.0000000000
|
|
23 3 3 1 1
|
|
12.7281232353 1.0000000000
|
|
24 4 4 1 1
|
|
0.5440921087 1.0000000000
|
|
25 4 4 1 1
|
|
1.6741921671 1.0000000000
|
|
26 4 4 1 1
|
|
6.8229829976 1.0000000000
|
|
27 5 5 1 1
|
|
0.4774967407 1.0000000000
|
|
28 5 5 1 1
|
|
2.2782204714 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.7e-06
|
|
Co RI_143_6_5_5_4_4_3_0_2.7e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1993586185 1.0000000000
|
|
2 0 0 1 1
|
|
0.4708553546 1.0000000000
|
|
3 0 0 1 1
|
|
1.1634412221 1.0000000000
|
|
4 0 0 1 1
|
|
2.8643310298 1.0000000000
|
|
5 0 0 1 1
|
|
6.4926348024 1.0000000000
|
|
6 0 0 1 1
|
|
13.7516036626 1.0000000000
|
|
7 1 1 1 1
|
|
0.1977435282 1.0000000000
|
|
8 1 1 1 1
|
|
0.5468016588 1.0000000000
|
|
9 1 1 1 1
|
|
1.5300997793 1.0000000000
|
|
10 1 1 1 1
|
|
3.9399828357 1.0000000000
|
|
11 1 1 1 1
|
|
12.9328401115 1.0000000000
|
|
12 2 2 1 1
|
|
0.2253013145 1.0000000000
|
|
13 2 2 1 1
|
|
0.6633854318 1.0000000000
|
|
14 2 2 1 1
|
|
1.5490135310 1.0000000000
|
|
15 2 2 1 1
|
|
4.9358672953 1.0000000000
|
|
16 2 2 1 1
|
|
14.5094355408 1.0000000000
|
|
17 3 3 1 1
|
|
0.2641139379 1.0000000000
|
|
18 3 3 1 1
|
|
0.8141383950 1.0000000000
|
|
19 3 3 1 1
|
|
2.1265066472 1.0000000000
|
|
20 3 3 1 1
|
|
6.2442764248 1.0000000000
|
|
21 4 4 1 1
|
|
0.3341333663 1.0000000000
|
|
22 4 4 1 1
|
|
1.3042329664 1.0000000000
|
|
23 4 4 1 1
|
|
3.1133388688 1.0000000000
|
|
24 4 4 1 1
|
|
8.2371234899 1.0000000000
|
|
25 5 5 1 1
|
|
0.1863943357 1.0000000000
|
|
26 5 5 1 1
|
|
1.0412742011 1.0000000000
|
|
27 5 5 1 1
|
|
2.8555982491 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.3e-06
|
|
Co RI_153_6_6_5_5_4_3_0_1.3e-06
|
|
29
|
|
1 0 0 1 1
|
|
0.1958405216 1.0000000000
|
|
2 0 0 1 1
|
|
0.4623177802 1.0000000000
|
|
3 0 0 1 1
|
|
1.1564999417 1.0000000000
|
|
4 0 0 1 1
|
|
2.9810712469 1.0000000000
|
|
5 0 0 1 1
|
|
6.7073913561 1.0000000000
|
|
6 0 0 1 1
|
|
13.6696894747 1.0000000000
|
|
7 1 1 1 1
|
|
0.1804230022 1.0000000000
|
|
8 1 1 1 1
|
|
0.4707317213 1.0000000000
|
|
9 1 1 1 1
|
|
1.0878885190 1.0000000000
|
|
10 1 1 1 1
|
|
2.7461378721 1.0000000000
|
|
11 1 1 1 1
|
|
5.7378060013 1.0000000000
|
|
12 1 1 1 1
|
|
12.5806694771 1.0000000000
|
|
13 2 2 1 1
|
|
0.2280047803 1.0000000000
|
|
14 2 2 1 1
|
|
0.6660809641 1.0000000000
|
|
15 2 2 1 1
|
|
1.4747579418 1.0000000000
|
|
16 2 2 1 1
|
|
5.0018065373 1.0000000000
|
|
17 2 2 1 1
|
|
14.6578738153 1.0000000000
|
|
18 3 3 1 1
|
|
0.2317035761 1.0000000000
|
|
19 3 3 1 1
|
|
0.6909277977 1.0000000000
|
|
20 3 3 1 1
|
|
1.5877614139 1.0000000000
|
|
21 3 3 1 1
|
|
4.6199291262 1.0000000000
|
|
22 3 3 1 1
|
|
10.7130311683 1.0000000000
|
|
23 4 4 1 1
|
|
0.3529861348 1.0000000000
|
|
24 4 4 1 1
|
|
1.3801058862 1.0000000000
|
|
25 4 4 1 1
|
|
2.9456583273 1.0000000000
|
|
26 4 4 1 1
|
|
7.9762373024 1.0000000000
|
|
27 5 5 1 1
|
|
0.4310698409 1.0000000000
|
|
28 5 5 1 1
|
|
1.6477605734 1.0000000000
|
|
29 5 5 1 1
|
|
4.3709089948 1.0000000000
|
|
|
|
# RI basis set for Co, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 4.8e-07
|
|
Co RI_159_7_6_6_5_4_3_0_4.8e-07
|
|
31
|
|
1 0 0 1 1
|
|
0.2131569460 1.0000000000
|
|
2 0 0 1 1
|
|
0.4484004026 1.0000000000
|
|
3 0 0 1 1
|
|
0.8902971039 1.0000000000
|
|
4 0 0 1 1
|
|
1.7918096382 1.0000000000
|
|
5 0 0 1 1
|
|
3.9316414997 1.0000000000
|
|
6 0 0 1 1
|
|
7.6887517654 1.0000000000
|
|
7 0 0 1 1
|
|
14.1968633694 1.0000000000
|
|
8 1 1 1 1
|
|
0.1891297307 1.0000000000
|
|
9 1 1 1 1
|
|
0.4795444596 1.0000000000
|
|
10 1 1 1 1
|
|
1.0478979421 1.0000000000
|
|
11 1 1 1 1
|
|
2.7491148146 1.0000000000
|
|
12 1 1 1 1
|
|
5.4489209845 1.0000000000
|
|
13 1 1 1 1
|
|
11.9339621131 1.0000000000
|
|
14 2 2 1 1
|
|
0.2114236203 1.0000000000
|
|
15 2 2 1 1
|
|
0.5467957445 1.0000000000
|
|
16 2 2 1 1
|
|
1.2074289909 1.0000000000
|
|
17 2 2 1 1
|
|
2.6325911649 1.0000000000
|
|
18 2 2 1 1
|
|
6.3477129885 1.0000000000
|
|
19 2 2 1 1
|
|
13.6837252797 1.0000000000
|
|
20 3 3 1 1
|
|
0.2298033217 1.0000000000
|
|
21 3 3 1 1
|
|
0.6694258202 1.0000000000
|
|
22 3 3 1 1
|
|
1.5487398138 1.0000000000
|
|
23 3 3 1 1
|
|
4.0384425859 1.0000000000
|
|
24 3 3 1 1
|
|
9.7570013361 1.0000000000
|
|
25 4 4 1 1
|
|
0.3493395451 1.0000000000
|
|
26 4 4 1 1
|
|
1.3920045725 1.0000000000
|
|
27 4 4 1 1
|
|
3.5124144359 1.0000000000
|
|
28 4 4 1 1
|
|
9.0305478401 1.0000000000
|
|
29 5 5 1 1
|
|
0.4686413408 1.0000000000
|
|
30 5 5 1 1
|
|
1.6214165767 1.0000000000
|
|
31 5 5 1 1
|
|
4.2651222891 1.0000000000
|
|
|
|
# RI basis set for Ni, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.2e-02
|
|
Ni RI_26_3_2_2_1_0_0_0_2.2e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.5935723435 1.0000000000
|
|
2 0 0 1 1
|
|
1.9112788972 1.0000000000
|
|
3 0 0 1 1
|
|
4.4300639155 1.0000000000
|
|
4 1 1 1 1
|
|
0.6288937399 1.0000000000
|
|
5 1 1 1 1
|
|
3.5216306501 1.0000000000
|
|
6 2 2 1 1
|
|
0.8121856157 1.0000000000
|
|
7 2 2 1 1
|
|
4.4868517110 1.0000000000
|
|
8 3 3 1 1
|
|
6.0759850819 1.0000000000
|
|
|
|
# RI basis set for Ni, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 8.9e-03
|
|
Ni RI_36_3_3_2_2_0_0_0_8.9e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.5853714370 1.0000000000
|
|
2 0 0 1 1
|
|
1.0997660971 1.0000000000
|
|
3 0 0 1 1
|
|
2.1822899012 1.0000000000
|
|
4 1 1 1 1
|
|
0.2308836522 1.0000000000
|
|
5 1 1 1 1
|
|
0.5730170869 1.0000000000
|
|
6 1 1 1 1
|
|
4.0799619282 1.0000000000
|
|
7 2 2 1 1
|
|
0.8549359780 1.0000000000
|
|
8 2 2 1 1
|
|
5.1436994184 1.0000000000
|
|
9 3 3 1 1
|
|
1.0281526465 1.0000000000
|
|
10 3 3 1 1
|
|
6.2928211392 1.0000000000
|
|
|
|
# RI basis set for Ni, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 4.4e-03
|
|
Ni RI_46_4_3_2_2_1_0_0_4.4e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.3176268128 1.0000000000
|
|
2 0 0 1 1
|
|
0.8031423925 1.0000000000
|
|
3 0 0 1 1
|
|
2.2708575774 1.0000000000
|
|
4 0 0 1 1
|
|
11.6113530850 1.0000000000
|
|
5 1 1 1 1
|
|
0.4645946304 1.0000000000
|
|
6 1 1 1 1
|
|
1.1018006672 1.0000000000
|
|
7 1 1 1 1
|
|
2.8743160252 1.0000000000
|
|
8 2 2 1 1
|
|
1.1598224820 1.0000000000
|
|
9 2 2 1 1
|
|
4.0305441297 1.0000000000
|
|
10 3 3 1 1
|
|
1.0671526785 1.0000000000
|
|
11 3 3 1 1
|
|
5.3627468888 1.0000000000
|
|
12 4 4 1 1
|
|
6.5937428812 1.0000000000
|
|
|
|
# RI basis set for Ni, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.1e-03
|
|
Ni RI_65_3_3_2_2_2_1_0_2.1e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.3868871588 1.0000000000
|
|
2 0 0 1 1
|
|
3.1018944980 1.0000000000
|
|
3 0 0 1 1
|
|
13.0228828517 1.0000000000
|
|
4 1 1 1 1
|
|
0.4591008809 1.0000000000
|
|
5 1 1 1 1
|
|
0.9208240319 1.0000000000
|
|
6 1 1 1 1
|
|
3.1099305465 1.0000000000
|
|
7 2 2 1 1
|
|
1.0037876700 1.0000000000
|
|
8 2 2 1 1
|
|
4.9317252834 1.0000000000
|
|
9 3 3 1 1
|
|
1.1595102392 1.0000000000
|
|
10 3 3 1 1
|
|
5.2420789904 1.0000000000
|
|
11 4 4 1 1
|
|
0.4591020507 1.0000000000
|
|
12 4 4 1 1
|
|
7.6944167238 1.0000000000
|
|
13 5 5 1 1
|
|
1.7721988339 1.0000000000
|
|
|
|
# RI basis set for Ni, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 9.2e-04
|
|
Ni RI_74_4_4_3_2_2_1_0_9.2e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.2385972745 1.0000000000
|
|
2 0 0 1 1
|
|
0.7898175778 1.0000000000
|
|
3 0 0 1 1
|
|
2.4776701818 1.0000000000
|
|
4 0 0 1 1
|
|
10.7184908013 1.0000000000
|
|
5 1 1 1 1
|
|
0.3591915175 1.0000000000
|
|
6 1 1 1 1
|
|
0.8201117474 1.0000000000
|
|
7 1 1 1 1
|
|
3.5062244039 1.0000000000
|
|
8 1 1 1 1
|
|
14.0502443383 1.0000000000
|
|
9 2 2 1 1
|
|
0.3770796242 1.0000000000
|
|
10 2 2 1 1
|
|
1.1637400730 1.0000000000
|
|
11 2 2 1 1
|
|
4.1135143702 1.0000000000
|
|
12 3 3 1 1
|
|
1.1354521817 1.0000000000
|
|
13 3 3 1 1
|
|
5.0476663956 1.0000000000
|
|
14 4 4 1 1
|
|
1.1506034017 1.0000000000
|
|
15 4 4 1 1
|
|
6.3696717662 1.0000000000
|
|
16 5 5 1 1
|
|
1.6863297978 1.0000000000
|
|
|
|
# RI basis set for Ni, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 3.0e-04
|
|
Ni RI_82_5_4_3_3_2_1_0_3.0e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.2809276239 1.0000000000
|
|
2 0 0 1 1
|
|
0.7944045758 1.0000000000
|
|
3 0 0 1 1
|
|
2.5927871379 1.0000000000
|
|
4 0 0 1 1
|
|
5.2824905297 1.0000000000
|
|
5 0 0 1 1
|
|
12.7890191940 1.0000000000
|
|
6 1 1 1 1
|
|
0.3272395362 1.0000000000
|
|
7 1 1 1 1
|
|
1.0298746273 1.0000000000
|
|
8 1 1 1 1
|
|
3.6269765944 1.0000000000
|
|
9 1 1 1 1
|
|
13.0088355849 1.0000000000
|
|
10 2 2 1 1
|
|
0.3686450419 1.0000000000
|
|
11 2 2 1 1
|
|
1.1986770991 1.0000000000
|
|
12 2 2 1 1
|
|
4.5111174666 1.0000000000
|
|
13 3 3 1 1
|
|
0.4474194852 1.0000000000
|
|
14 3 3 1 1
|
|
1.4769258785 1.0000000000
|
|
15 3 3 1 1
|
|
5.8089852484 1.0000000000
|
|
16 4 4 1 1
|
|
1.3865216761 1.0000000000
|
|
17 4 4 1 1
|
|
6.8649192189 1.0000000000
|
|
18 5 5 1 1
|
|
2.0305146331 1.0000000000
|
|
|
|
# RI basis set for Ni, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.5e-04
|
|
Ni RI_96_5_4_4_3_3_1_0_1.5e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.2296931427 1.0000000000
|
|
2 0 0 1 1
|
|
0.8130670404 1.0000000000
|
|
3 0 0 1 1
|
|
2.7163348017 1.0000000000
|
|
4 0 0 1 1
|
|
6.4013829218 1.0000000000
|
|
5 0 0 1 1
|
|
15.4651307757 1.0000000000
|
|
6 1 1 1 1
|
|
0.3146722280 1.0000000000
|
|
7 1 1 1 1
|
|
1.0243631524 1.0000000000
|
|
8 1 1 1 1
|
|
3.4491302921 1.0000000000
|
|
9 1 1 1 1
|
|
13.4047578135 1.0000000000
|
|
10 2 2 1 1
|
|
0.3287036225 1.0000000000
|
|
11 2 2 1 1
|
|
1.0702139721 1.0000000000
|
|
12 2 2 1 1
|
|
4.3879665843 1.0000000000
|
|
13 2 2 1 1
|
|
13.0431325060 1.0000000000
|
|
14 3 3 1 1
|
|
0.4074752810 1.0000000000
|
|
15 3 3 1 1
|
|
1.4697388910 1.0000000000
|
|
16 3 3 1 1
|
|
5.4996686041 1.0000000000
|
|
17 4 4 1 1
|
|
0.3939934259 1.0000000000
|
|
18 4 4 1 1
|
|
1.4209806483 1.0000000000
|
|
19 4 4 1 1
|
|
6.1417424906 1.0000000000
|
|
20 5 5 1 1
|
|
2.0127967612 1.0000000000
|
|
|
|
# RI basis set for Ni, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 6.9e-05
|
|
Ni RI_111_5_5_5_4_3_1_0_6.9e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1565996234 1.0000000000
|
|
2 0 0 1 1
|
|
0.7447430509 1.0000000000
|
|
3 0 0 1 1
|
|
2.8373908287 1.0000000000
|
|
4 0 0 1 1
|
|
7.8103280252 1.0000000000
|
|
5 0 0 1 1
|
|
18.9812685625 1.0000000000
|
|
6 1 1 1 1
|
|
0.2491101105 1.0000000000
|
|
7 1 1 1 1
|
|
0.6508947312 1.0000000000
|
|
8 1 1 1 1
|
|
1.2320450582 1.0000000000
|
|
9 1 1 1 1
|
|
3.5964936721 1.0000000000
|
|
10 1 1 1 1
|
|
11.0883432735 1.0000000000
|
|
11 2 2 1 1
|
|
0.2550095229 1.0000000000
|
|
12 2 2 1 1
|
|
0.5811534238 1.0000000000
|
|
13 2 2 1 1
|
|
1.4655841497 1.0000000000
|
|
14 2 2 1 1
|
|
5.0604833966 1.0000000000
|
|
15 2 2 1 1
|
|
11.8216097598 1.0000000000
|
|
16 3 3 1 1
|
|
0.3492086625 1.0000000000
|
|
17 3 3 1 1
|
|
1.0166421255 1.0000000000
|
|
18 3 3 1 1
|
|
1.4904499802 1.0000000000
|
|
19 3 3 1 1
|
|
6.6047435066 1.0000000000
|
|
20 4 4 1 1
|
|
0.6243398899 1.0000000000
|
|
21 4 4 1 1
|
|
1.8373771707 1.0000000000
|
|
22 4 4 1 1
|
|
7.0798074768 1.0000000000
|
|
23 5 5 1 1
|
|
2.2787171998 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.4e-02
|
|
Cu RI_20_2_2_1_1_0_0_0_1.4e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.1850371255 1.0000000000
|
|
2 0 0 1 1
|
|
2.3493118890 1.0000000000
|
|
3 1 1 1 1
|
|
0.4762303026 1.0000000000
|
|
4 1 1 1 1
|
|
1.0491104124 1.0000000000
|
|
5 2 2 1 1
|
|
4.1458738200 1.0000000000
|
|
6 3 3 1 1
|
|
1.6034497323 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 4.7e-03
|
|
Cu RI_32_2_2_2_2_0_0_0_4.7e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.3246689509 1.0000000000
|
|
2 0 0 1 1
|
|
2.0671000972 1.0000000000
|
|
3 1 1 1 1
|
|
0.4191222827 1.0000000000
|
|
4 1 1 1 1
|
|
1.4807488846 1.0000000000
|
|
5 2 2 1 1
|
|
0.4835369312 1.0000000000
|
|
6 2 2 1 1
|
|
2.7236684580 1.0000000000
|
|
7 3 3 1 1
|
|
0.6022485169 1.0000000000
|
|
8 3 3 1 1
|
|
2.5863985031 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.3e-03
|
|
Cu RI_41_2_2_2_2_1_0_0_2.3e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.2778264776 1.0000000000
|
|
2 0 0 1 1
|
|
1.8514288777 1.0000000000
|
|
3 1 1 1 1
|
|
0.3459433076 1.0000000000
|
|
4 1 1 1 1
|
|
1.4739654658 1.0000000000
|
|
5 2 2 1 1
|
|
0.5597708784 1.0000000000
|
|
6 2 2 1 1
|
|
3.4041101821 1.0000000000
|
|
7 3 3 1 1
|
|
0.5269300398 1.0000000000
|
|
8 3 3 1 1
|
|
2.5482814884 1.0000000000
|
|
9 4 4 1 1
|
|
6.3644614687 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Cu RI_53_2_3_2_2_2_0_0_1.1e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.2366032931 1.0000000000
|
|
2 0 0 1 1
|
|
1.6149358361 1.0000000000
|
|
3 1 1 1 1
|
|
0.3072660170 1.0000000000
|
|
4 1 1 1 1
|
|
0.6891004093 1.0000000000
|
|
5 1 1 1 1
|
|
1.6682470376 1.0000000000
|
|
6 2 2 1 1
|
|
0.6354579644 1.0000000000
|
|
7 2 2 1 1
|
|
3.2202386646 1.0000000000
|
|
8 3 3 1 1
|
|
0.5894285195 1.0000000000
|
|
9 3 3 1 1
|
|
2.6787554699 1.0000000000
|
|
10 4 4 1 1
|
|
0.3099717953 1.0000000000
|
|
11 4 4 1 1
|
|
5.9945463106 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 4.0e-04
|
|
Cu RI_62_4_3_3_2_1_1_0_4.0e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.1230466828 1.0000000000
|
|
2 0 0 1 1
|
|
0.3541569449 1.0000000000
|
|
3 0 0 1 1
|
|
2.9691909288 1.0000000000
|
|
4 0 0 1 1
|
|
8.4083750221 1.0000000000
|
|
5 1 1 1 1
|
|
0.3458858594 1.0000000000
|
|
6 1 1 1 1
|
|
0.6541767856 1.0000000000
|
|
7 1 1 1 1
|
|
1.4670822519 1.0000000000
|
|
8 2 2 1 1
|
|
0.2797829503 1.0000000000
|
|
9 2 2 1 1
|
|
0.8560265789 1.0000000000
|
|
10 2 2 1 1
|
|
4.1057442030 1.0000000000
|
|
11 3 3 1 1
|
|
0.6496348697 1.0000000000
|
|
12 3 3 1 1
|
|
2.5910691225 1.0000000000
|
|
13 4 4 1 1
|
|
6.6250657000 1.0000000000
|
|
14 5 5 1 1
|
|
0.9680093225 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
Cu RI_72_5_3_3_2_2_1_0_1.3e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1477509611 1.0000000000
|
|
2 0 0 1 1
|
|
0.4241197973 1.0000000000
|
|
3 0 0 1 1
|
|
1.2034017058 1.0000000000
|
|
4 0 0 1 1
|
|
2.8928565996 1.0000000000
|
|
5 0 0 1 1
|
|
8.0860462458 1.0000000000
|
|
6 1 1 1 1
|
|
0.3410354185 1.0000000000
|
|
7 1 1 1 1
|
|
0.6367805011 1.0000000000
|
|
8 1 1 1 1
|
|
1.4429006128 1.0000000000
|
|
9 2 2 1 1
|
|
0.2799929814 1.0000000000
|
|
10 2 2 1 1
|
|
0.7133799299 1.0000000000
|
|
11 2 2 1 1
|
|
3.4282938284 1.0000000000
|
|
12 3 3 1 1
|
|
0.6455423859 1.0000000000
|
|
13 3 3 1 1
|
|
2.5888512873 1.0000000000
|
|
14 4 4 1 1
|
|
0.6679117975 1.0000000000
|
|
15 4 4 1 1
|
|
5.9215837657 1.0000000000
|
|
16 5 5 1 1
|
|
0.9794100244 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 6.4e-05
|
|
Cu RI_78_4_3_3_3_2_1_0_6.4e-05
|
|
16
|
|
1 0 0 1 1
|
|
0.1645268822 1.0000000000
|
|
2 0 0 1 1
|
|
0.3390439621 1.0000000000
|
|
3 0 0 1 1
|
|
2.7291192632 1.0000000000
|
|
4 0 0 1 1
|
|
8.2750724986 1.0000000000
|
|
5 1 1 1 1
|
|
0.2723648400 1.0000000000
|
|
6 1 1 1 1
|
|
0.5724713522 1.0000000000
|
|
7 1 1 1 1
|
|
1.6025511248 1.0000000000
|
|
8 2 2 1 1
|
|
0.2119283034 1.0000000000
|
|
9 2 2 1 1
|
|
0.8385458956 1.0000000000
|
|
10 2 2 1 1
|
|
3.8731542133 1.0000000000
|
|
11 3 3 1 1
|
|
0.2831940838 1.0000000000
|
|
12 3 3 1 1
|
|
0.7844429184 1.0000000000
|
|
13 3 3 1 1
|
|
2.9101477129 1.0000000000
|
|
14 4 4 1 1
|
|
0.5056193516 1.0000000000
|
|
15 4 4 1 1
|
|
6.4427088877 1.0000000000
|
|
16 5 5 1 1
|
|
1.0784742799 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.7e-05
|
|
Cu RI_83_6_4_3_3_2_1_0_2.7e-05
|
|
19
|
|
1 0 0 1 1
|
|
0.1560476376 1.0000000000
|
|
2 0 0 1 1
|
|
0.3557496419 1.0000000000
|
|
3 0 0 1 1
|
|
0.8172037271 1.0000000000
|
|
4 0 0 1 1
|
|
1.8985969242 1.0000000000
|
|
5 0 0 1 1
|
|
4.1756505413 1.0000000000
|
|
6 0 0 1 1
|
|
9.3376397547 1.0000000000
|
|
7 1 1 1 1
|
|
0.1765203515 1.0000000000
|
|
8 1 1 1 1
|
|
0.5564647058 1.0000000000
|
|
9 1 1 1 1
|
|
1.7024195385 1.0000000000
|
|
10 1 1 1 1
|
|
9.0187882003 1.0000000000
|
|
11 2 2 1 1
|
|
0.2676534214 1.0000000000
|
|
12 2 2 1 1
|
|
0.7199012153 1.0000000000
|
|
13 2 2 1 1
|
|
3.3542610932 1.0000000000
|
|
14 3 3 1 1
|
|
0.2549863152 1.0000000000
|
|
15 3 3 1 1
|
|
0.8031901667 1.0000000000
|
|
16 3 3 1 1
|
|
2.8499683017 1.0000000000
|
|
17 4 4 1 1
|
|
0.6580788563 1.0000000000
|
|
18 4 4 1 1
|
|
5.7982423387 1.0000000000
|
|
19 5 5 1 1
|
|
1.0688186001 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.1e-05
|
|
Cu RI_105_5_4_4_4_2_2_0_1.1e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.1537970296 1.0000000000
|
|
2 0 0 1 1
|
|
0.3544993003 1.0000000000
|
|
3 0 0 1 1
|
|
1.1719642186 1.0000000000
|
|
4 0 0 1 1
|
|
2.6523951102 1.0000000000
|
|
5 0 0 1 1
|
|
6.4810609997 1.0000000000
|
|
6 1 1 1 1
|
|
0.1545695379 1.0000000000
|
|
7 1 1 1 1
|
|
0.6122012393 1.0000000000
|
|
8 1 1 1 1
|
|
1.6782192973 1.0000000000
|
|
9 1 1 1 1
|
|
9.3694003622 1.0000000000
|
|
10 2 2 1 1
|
|
0.1529605748 1.0000000000
|
|
11 2 2 1 1
|
|
0.4712621527 1.0000000000
|
|
12 2 2 1 1
|
|
1.1583302017 1.0000000000
|
|
13 2 2 1 1
|
|
3.6423027972 1.0000000000
|
|
14 3 3 1 1
|
|
0.2247913036 1.0000000000
|
|
15 3 3 1 1
|
|
0.8248877922 1.0000000000
|
|
16 3 3 1 1
|
|
2.1752163428 1.0000000000
|
|
17 3 3 1 1
|
|
6.2911841572 1.0000000000
|
|
18 4 4 1 1
|
|
0.6860504894 1.0000000000
|
|
19 4 4 1 1
|
|
5.8631086429 1.0000000000
|
|
20 5 5 1 1
|
|
0.4398266647 1.0000000000
|
|
21 5 5 1 1
|
|
1.2867617466 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 4.5e-06
|
|
Cu RI_119_7_5_4_4_3_2_0_4.5e-06
|
|
25
|
|
1 0 0 1 1
|
|
0.1528290114 1.0000000000
|
|
2 0 0 1 1
|
|
0.3092528162 1.0000000000
|
|
3 0 0 1 1
|
|
0.6170125270 1.0000000000
|
|
4 0 0 1 1
|
|
1.2371225937 1.0000000000
|
|
5 0 0 1 1
|
|
2.4976499644 1.0000000000
|
|
6 0 0 1 1
|
|
4.9130398671 1.0000000000
|
|
7 0 0 1 1
|
|
9.6490448338 1.0000000000
|
|
8 1 1 1 1
|
|
0.1375325286 1.0000000000
|
|
9 1 1 1 1
|
|
0.5042414002 1.0000000000
|
|
10 1 1 1 1
|
|
0.8525219077 1.0000000000
|
|
11 1 1 1 1
|
|
2.3685058370 1.0000000000
|
|
12 1 1 1 1
|
|
8.2396334842 1.0000000000
|
|
13 2 2 1 1
|
|
0.2230464365 1.0000000000
|
|
14 2 2 1 1
|
|
0.5745940736 1.0000000000
|
|
15 2 2 1 1
|
|
1.6679787602 1.0000000000
|
|
16 2 2 1 1
|
|
3.7715188913 1.0000000000
|
|
17 3 3 1 1
|
|
0.2136116781 1.0000000000
|
|
18 3 3 1 1
|
|
0.7620760242 1.0000000000
|
|
19 3 3 1 1
|
|
1.5881600855 1.0000000000
|
|
20 3 3 1 1
|
|
4.6865616143 1.0000000000
|
|
21 4 4 1 1
|
|
0.2855329716 1.0000000000
|
|
22 4 4 1 1
|
|
0.7286317435 1.0000000000
|
|
23 4 4 1 1
|
|
5.9391237102 1.0000000000
|
|
24 5 5 1 1
|
|
0.4911228086 1.0000000000
|
|
25 5 5 1 1
|
|
1.3978605417 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 9.6e-07
|
|
Cu RI_131_5_5_5_4_4_2_0_9.6e-07
|
|
25
|
|
1 0 0 1 1
|
|
0.1280102889 1.0000000000
|
|
2 0 0 1 1
|
|
0.3582700172 1.0000000000
|
|
3 0 0 1 1
|
|
1.5218820115 1.0000000000
|
|
4 0 0 1 1
|
|
4.0881001066 1.0000000000
|
|
5 0 0 1 1
|
|
6.2782473392 1.0000000000
|
|
6 1 1 1 1
|
|
0.1743184777 1.0000000000
|
|
7 1 1 1 1
|
|
0.4207318820 1.0000000000
|
|
8 1 1 1 1
|
|
1.0716415397 1.0000000000
|
|
9 1 1 1 1
|
|
2.8963602117 1.0000000000
|
|
10 1 1 1 1
|
|
7.6268982441 1.0000000000
|
|
11 2 2 1 1
|
|
0.1742614459 1.0000000000
|
|
12 2 2 1 1
|
|
0.5587043031 1.0000000000
|
|
13 2 2 1 1
|
|
1.0507757657 1.0000000000
|
|
14 2 2 1 1
|
|
4.3507721015 1.0000000000
|
|
15 2 2 1 1
|
|
6.3853669323 1.0000000000
|
|
16 3 3 1 1
|
|
0.2295676728 1.0000000000
|
|
17 3 3 1 1
|
|
0.5250498909 1.0000000000
|
|
18 3 3 1 1
|
|
1.3373965988 1.0000000000
|
|
19 3 3 1 1
|
|
3.7829936910 1.0000000000
|
|
20 4 4 1 1
|
|
0.2568171483 1.0000000000
|
|
21 4 4 1 1
|
|
0.7901733708 1.0000000000
|
|
22 4 4 1 1
|
|
2.7004744534 1.0000000000
|
|
23 4 4 1 1
|
|
7.1210156644 1.0000000000
|
|
24 5 5 1 1
|
|
0.6582147261 1.0000000000
|
|
25 5 5 1 1
|
|
1.7315948981 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 4.5e-07
|
|
Cu RI_154_6_7_6_4_4_3_0_4.5e-07
|
|
30
|
|
1 0 0 1 1
|
|
0.1392774736 1.0000000000
|
|
2 0 0 1 1
|
|
0.3567821543 1.0000000000
|
|
3 0 0 1 1
|
|
0.7943189356 1.0000000000
|
|
4 0 0 1 1
|
|
1.8589933894 1.0000000000
|
|
5 0 0 1 1
|
|
4.1890397507 1.0000000000
|
|
6 0 0 1 1
|
|
8.7826692992 1.0000000000
|
|
7 1 1 1 1
|
|
0.1494816034 1.0000000000
|
|
8 1 1 1 1
|
|
0.3055454595 1.0000000000
|
|
9 1 1 1 1
|
|
0.5989033247 1.0000000000
|
|
10 1 1 1 1
|
|
1.2194196318 1.0000000000
|
|
11 1 1 1 1
|
|
2.4087000457 1.0000000000
|
|
12 1 1 1 1
|
|
4.8028783348 1.0000000000
|
|
13 1 1 1 1
|
|
9.5901817108 1.0000000000
|
|
14 2 2 1 1
|
|
0.1525962715 1.0000000000
|
|
15 2 2 1 1
|
|
0.3688714765 1.0000000000
|
|
16 2 2 1 1
|
|
0.7644247122 1.0000000000
|
|
17 2 2 1 1
|
|
1.7435406911 1.0000000000
|
|
18 2 2 1 1
|
|
4.7862322431 1.0000000000
|
|
19 2 2 1 1
|
|
9.6586681647 1.0000000000
|
|
20 3 3 1 1
|
|
0.1998161587 1.0000000000
|
|
21 3 3 1 1
|
|
0.6442524088 1.0000000000
|
|
22 3 3 1 1
|
|
1.9327099775 1.0000000000
|
|
23 3 3 1 1
|
|
5.0788450993 1.0000000000
|
|
24 4 4 1 1
|
|
0.2166624998 1.0000000000
|
|
25 4 4 1 1
|
|
0.7684331763 1.0000000000
|
|
26 4 4 1 1
|
|
3.3838341417 1.0000000000
|
|
27 4 4 1 1
|
|
7.8869353086 1.0000000000
|
|
28 5 5 1 1
|
|
0.2101369077 1.0000000000
|
|
29 5 5 1 1
|
|
0.7441547680 1.0000000000
|
|
30 5 5 1 1
|
|
2.0676416283 1.0000000000
|
|
|
|
# RI basis set for Cu, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.1e-07
|
|
Cu RI_164_5_6_6_6_4_3_0_2.1e-07
|
|
30
|
|
1 0 0 1 1
|
|
0.1222460812 1.0000000000
|
|
2 0 0 1 1
|
|
0.3643657549 1.0000000000
|
|
3 0 0 1 1
|
|
0.7603071648 1.0000000000
|
|
4 0 0 1 1
|
|
2.7483240001 1.0000000000
|
|
5 0 0 1 1
|
|
7.3653132324 1.0000000000
|
|
6 1 1 1 1
|
|
0.1251732637 1.0000000000
|
|
7 1 1 1 1
|
|
0.2941411208 1.0000000000
|
|
8 1 1 1 1
|
|
0.6392441571 1.0000000000
|
|
9 1 1 1 1
|
|
1.5677893679 1.0000000000
|
|
10 1 1 1 1
|
|
3.6821816650 1.0000000000
|
|
11 1 1 1 1
|
|
8.5804023873 1.0000000000
|
|
12 2 2 1 1
|
|
0.1470267142 1.0000000000
|
|
13 2 2 1 1
|
|
0.4248883125 1.0000000000
|
|
14 2 2 1 1
|
|
0.7193875798 1.0000000000
|
|
15 2 2 1 1
|
|
1.7657995587 1.0000000000
|
|
16 2 2 1 1
|
|
5.6396823627 1.0000000000
|
|
17 2 2 1 1
|
|
9.1068414741 1.0000000000
|
|
18 3 3 1 1
|
|
0.1625342585 1.0000000000
|
|
19 3 3 1 1
|
|
0.3452091006 1.0000000000
|
|
20 3 3 1 1
|
|
0.7384243927 1.0000000000
|
|
21 3 3 1 1
|
|
1.6186418034 1.0000000000
|
|
22 3 3 1 1
|
|
3.4395380570 1.0000000000
|
|
23 3 3 1 1
|
|
7.4924988753 1.0000000000
|
|
24 4 4 1 1
|
|
0.2811739930 1.0000000000
|
|
25 4 4 1 1
|
|
0.7881925417 1.0000000000
|
|
26 4 4 1 1
|
|
3.1973916691 1.0000000000
|
|
27 4 4 1 1
|
|
7.5530158773 1.0000000000
|
|
28 5 5 1 1
|
|
0.2936459710 1.0000000000
|
|
29 5 5 1 1
|
|
0.9384931908 1.0000000000
|
|
30 5 5 1 1
|
|
2.5746276678 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.5e-02
|
|
Zn RI_21_3_2_1_1_0_0_0_2.5e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.1817272192 1.0000000000
|
|
2 0 0 1 1
|
|
0.6006446696 1.0000000000
|
|
3 0 0 1 1
|
|
2.8276280094 1.0000000000
|
|
4 1 1 1 1
|
|
0.3643046860 1.0000000000
|
|
5 1 1 1 1
|
|
0.5720931645 1.0000000000
|
|
6 2 2 1 1
|
|
4.6159694016 1.0000000000
|
|
7 3 3 1 1
|
|
0.8710202723 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 9.9e-03
|
|
Zn RI_25_2_2_2_1_0_0_0_9.9e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.4377437489 1.0000000000
|
|
2 0 0 1 1
|
|
1.8175823551 1.0000000000
|
|
3 1 1 1 1
|
|
0.3667628110 1.0000000000
|
|
4 1 1 1 1
|
|
0.5671776526 1.0000000000
|
|
5 2 2 1 1
|
|
0.3937325525 1.0000000000
|
|
6 2 2 1 1
|
|
3.3093018847 1.0000000000
|
|
7 3 3 1 1
|
|
0.8767522099 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 4.8e-03
|
|
Zn RI_39_3_4_2_2_0_0_0_4.8e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.2516476030 1.0000000000
|
|
2 0 0 1 1
|
|
0.5794162089 1.0000000000
|
|
3 0 0 1 1
|
|
1.3867067862 1.0000000000
|
|
4 1 1 1 1
|
|
0.2257537018 1.0000000000
|
|
5 1 1 1 1
|
|
0.5938696019 1.0000000000
|
|
6 1 1 1 1
|
|
1.5748989011 1.0000000000
|
|
7 1 1 1 1
|
|
4.7017785291 1.0000000000
|
|
8 2 2 1 1
|
|
0.4020173770 1.0000000000
|
|
9 2 2 1 1
|
|
3.3351786003 1.0000000000
|
|
10 3 3 1 1
|
|
0.4240221763 1.0000000000
|
|
11 3 3 1 1
|
|
1.4694220200 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.3e-03
|
|
Zn RI_52_4_5_2_2_1_0_0_2.3e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.2190517488 1.0000000000
|
|
2 0 0 1 1
|
|
0.4164198794 1.0000000000
|
|
3 0 0 1 1
|
|
2.3230916485 1.0000000000
|
|
4 0 0 1 1
|
|
9.7072682119 1.0000000000
|
|
5 1 1 1 1
|
|
0.2021361195 1.0000000000
|
|
6 1 1 1 1
|
|
0.3926419693 1.0000000000
|
|
7 1 1 1 1
|
|
0.9767080230 1.0000000000
|
|
8 1 1 1 1
|
|
3.2771182818 1.0000000000
|
|
9 1 1 1 1
|
|
10.0477959650 1.0000000000
|
|
10 2 2 1 1
|
|
0.4021138008 1.0000000000
|
|
11 2 2 1 1
|
|
3.5967618723 1.0000000000
|
|
12 3 3 1 1
|
|
0.4409658648 1.0000000000
|
|
13 3 3 1 1
|
|
1.4882048469 1.0000000000
|
|
14 4 4 1 1
|
|
6.2745330050 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Zn RI_52_5_3_3_2_1_0_0_1.1e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1734375382 1.0000000000
|
|
2 0 0 1 1
|
|
0.4917153604 1.0000000000
|
|
3 0 0 1 1
|
|
1.4013494647 1.0000000000
|
|
4 0 0 1 1
|
|
3.2606795247 1.0000000000
|
|
5 0 0 1 1
|
|
8.8749686301 1.0000000000
|
|
6 1 1 1 1
|
|
0.2671725131 1.0000000000
|
|
7 1 1 1 1
|
|
0.5506820948 1.0000000000
|
|
8 1 1 1 1
|
|
1.0456802719 1.0000000000
|
|
9 2 2 1 1
|
|
0.2972323176 1.0000000000
|
|
10 2 2 1 1
|
|
0.5986478042 1.0000000000
|
|
11 2 2 1 1
|
|
3.8848521267 1.0000000000
|
|
12 3 3 1 1
|
|
0.4478481844 1.0000000000
|
|
13 3 3 1 1
|
|
1.5701126274 1.0000000000
|
|
14 4 4 1 1
|
|
6.6657158820 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 5.0e-04
|
|
Zn RI_71_5_4_4_2_1_1_0_5.0e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1706490193 1.0000000000
|
|
2 0 0 1 1
|
|
0.4405802843 1.0000000000
|
|
3 0 0 1 1
|
|
1.2696023462 1.0000000000
|
|
4 0 0 1 1
|
|
3.4210714815 1.0000000000
|
|
5 0 0 1 1
|
|
8.6003727587 1.0000000000
|
|
6 1 1 1 1
|
|
0.2140570448 1.0000000000
|
|
7 1 1 1 1
|
|
0.4313123472 1.0000000000
|
|
8 1 1 1 1
|
|
1.0163442202 1.0000000000
|
|
9 1 1 1 1
|
|
3.1429840233 1.0000000000
|
|
10 2 2 1 1
|
|
0.1916417701 1.0000000000
|
|
11 2 2 1 1
|
|
0.4781774492 1.0000000000
|
|
12 2 2 1 1
|
|
1.6250339009 1.0000000000
|
|
13 2 2 1 1
|
|
4.5105987017 1.0000000000
|
|
14 3 3 1 1
|
|
0.4271198228 1.0000000000
|
|
15 3 3 1 1
|
|
1.4990562983 1.0000000000
|
|
16 4 4 1 1
|
|
7.5863472931 1.0000000000
|
|
17 5 5 1 1
|
|
0.8538216928 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 7.7e-05
|
|
Zn RI_87_5_4_4_3_2_1_0_7.7e-05
|
|
19
|
|
1 0 0 1 1
|
|
0.1751133619 1.0000000000
|
|
2 0 0 1 1
|
|
0.4216079792 1.0000000000
|
|
3 0 0 1 1
|
|
1.2588589647 1.0000000000
|
|
4 0 0 1 1
|
|
3.8341019302 1.0000000000
|
|
5 0 0 1 1
|
|
9.9709472025 1.0000000000
|
|
6 1 1 1 1
|
|
0.2018702151 1.0000000000
|
|
7 1 1 1 1
|
|
0.4723637675 1.0000000000
|
|
8 1 1 1 1
|
|
0.9846184228 1.0000000000
|
|
9 1 1 1 1
|
|
3.2996498282 1.0000000000
|
|
10 2 2 1 1
|
|
0.2015879580 1.0000000000
|
|
11 2 2 1 1
|
|
0.5746089257 1.0000000000
|
|
12 2 2 1 1
|
|
1.7395329909 1.0000000000
|
|
13 2 2 1 1
|
|
5.2106406161 1.0000000000
|
|
14 3 3 1 1
|
|
0.3169392040 1.0000000000
|
|
15 3 3 1 1
|
|
0.8645591395 1.0000000000
|
|
16 3 3 1 1
|
|
2.5157129807 1.0000000000
|
|
17 4 4 1 1
|
|
0.7357426842 1.0000000000
|
|
18 4 4 1 1
|
|
6.8175153186 1.0000000000
|
|
19 5 5 1 1
|
|
1.0258989504 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.4e-05
|
|
Zn RI_99_7_5_4_4_2_1_0_2.4e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1964868516 1.0000000000
|
|
2 0 0 1 1
|
|
0.3856769782 1.0000000000
|
|
3 0 0 1 1
|
|
0.7548292355 1.0000000000
|
|
4 0 0 1 1
|
|
1.4710977785 1.0000000000
|
|
5 0 0 1 1
|
|
2.8638659176 1.0000000000
|
|
6 0 0 1 1
|
|
5.5243472133 1.0000000000
|
|
7 0 0 1 1
|
|
10.6507305528 1.0000000000
|
|
8 1 1 1 1
|
|
0.1815600329 1.0000000000
|
|
9 1 1 1 1
|
|
0.4180177294 1.0000000000
|
|
10 1 1 1 1
|
|
0.8392366668 1.0000000000
|
|
11 1 1 1 1
|
|
2.5235023963 1.0000000000
|
|
12 1 1 1 1
|
|
7.3152037603 1.0000000000
|
|
13 2 2 1 1
|
|
0.1695880127 1.0000000000
|
|
14 2 2 1 1
|
|
0.4210778741 1.0000000000
|
|
15 2 2 1 1
|
|
1.3825654679 1.0000000000
|
|
16 2 2 1 1
|
|
4.1795676462 1.0000000000
|
|
17 3 3 1 1
|
|
0.2262261981 1.0000000000
|
|
18 3 3 1 1
|
|
0.7755435438 1.0000000000
|
|
19 3 3 1 1
|
|
1.4332271980 1.0000000000
|
|
20 3 3 1 1
|
|
6.3265118803 1.0000000000
|
|
21 4 4 1 1
|
|
0.7674546443 1.0000000000
|
|
22 4 4 1 1
|
|
6.7322595022 1.0000000000
|
|
23 5 5 1 1
|
|
1.1830182120 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 5.2e-06
|
|
Zn RI_118_6_5_4_4_3_2_0_5.2e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1953602806 1.0000000000
|
|
2 0 0 1 1
|
|
0.4060936817 1.0000000000
|
|
3 0 0 1 1
|
|
0.9559548312 1.0000000000
|
|
4 0 0 1 1
|
|
2.3448645016 1.0000000000
|
|
5 0 0 1 1
|
|
4.4243874065 1.0000000000
|
|
6 0 0 1 1
|
|
8.8421711573 1.0000000000
|
|
7 1 1 1 1
|
|
0.1639738621 1.0000000000
|
|
8 1 1 1 1
|
|
0.3559508659 1.0000000000
|
|
9 1 1 1 1
|
|
0.7070529623 1.0000000000
|
|
10 1 1 1 1
|
|
2.1510414858 1.0000000000
|
|
11 1 1 1 1
|
|
8.0799571045 1.0000000000
|
|
12 2 2 1 1
|
|
0.1730229686 1.0000000000
|
|
13 2 2 1 1
|
|
0.4529261711 1.0000000000
|
|
14 2 2 1 1
|
|
1.3946892554 1.0000000000
|
|
15 2 2 1 1
|
|
4.5870310420 1.0000000000
|
|
16 3 3 1 1
|
|
0.1900457282 1.0000000000
|
|
17 3 3 1 1
|
|
0.5387741290 1.0000000000
|
|
18 3 3 1 1
|
|
1.4401778929 1.0000000000
|
|
19 3 3 1 1
|
|
5.7719032947 1.0000000000
|
|
20 4 4 1 1
|
|
0.1215735819 1.0000000000
|
|
21 4 4 1 1
|
|
0.7124110841 1.0000000000
|
|
22 4 4 1 1
|
|
7.3176482243 1.0000000000
|
|
23 5 5 1 1
|
|
0.6344110538 1.0000000000
|
|
24 5 5 1 1
|
|
1.8572454965 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.8e-06
|
|
Zn RI_130_7_7_5_4_3_2_0_1.8e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.1961276500 1.0000000000
|
|
2 0 0 1 1
|
|
0.3866952969 1.0000000000
|
|
3 0 0 1 1
|
|
0.7531290779 1.0000000000
|
|
4 0 0 1 1
|
|
1.4686700362 1.0000000000
|
|
5 0 0 1 1
|
|
2.8820100436 1.0000000000
|
|
6 0 0 1 1
|
|
5.5599967696 1.0000000000
|
|
7 0 0 1 1
|
|
10.6846371374 1.0000000000
|
|
8 1 1 1 1
|
|
0.1836174199 1.0000000000
|
|
9 1 1 1 1
|
|
0.3717185919 1.0000000000
|
|
10 1 1 1 1
|
|
0.7339121597 1.0000000000
|
|
11 1 1 1 1
|
|
1.4382041922 1.0000000000
|
|
12 1 1 1 1
|
|
2.8013219980 1.0000000000
|
|
13 1 1 1 1
|
|
5.4647311093 1.0000000000
|
|
14 1 1 1 1
|
|
10.6322987874 1.0000000000
|
|
15 2 2 1 1
|
|
0.1771892966 1.0000000000
|
|
16 2 2 1 1
|
|
0.4591399938 1.0000000000
|
|
17 2 2 1 1
|
|
1.3058796738 1.0000000000
|
|
18 2 2 1 1
|
|
4.4016767566 1.0000000000
|
|
19 2 2 1 1
|
|
9.8855833533 1.0000000000
|
|
20 3 3 1 1
|
|
0.1848891725 1.0000000000
|
|
21 3 3 1 1
|
|
0.5052994147 1.0000000000
|
|
22 3 3 1 1
|
|
1.5141259196 1.0000000000
|
|
23 3 3 1 1
|
|
6.4855672367 1.0000000000
|
|
24 4 4 1 1
|
|
0.2754079267 1.0000000000
|
|
25 4 4 1 1
|
|
0.7475886072 1.0000000000
|
|
26 4 4 1 1
|
|
6.6437734853 1.0000000000
|
|
27 5 5 1 1
|
|
0.6361661771 1.0000000000
|
|
28 5 5 1 1
|
|
1.9530684114 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 8.8e-07
|
|
Zn RI_150_7_8_7_5_3_2_0_8.8e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.1894239593 1.0000000000
|
|
2 0 0 1 1
|
|
0.3986656855 1.0000000000
|
|
3 0 0 1 1
|
|
0.7740677495 1.0000000000
|
|
4 0 0 1 1
|
|
1.5220490148 1.0000000000
|
|
5 0 0 1 1
|
|
3.1300547679 1.0000000000
|
|
6 0 0 1 1
|
|
5.8475370660 1.0000000000
|
|
7 0 0 1 1
|
|
10.5721318944 1.0000000000
|
|
8 1 1 1 1
|
|
0.1861366049 1.0000000000
|
|
9 1 1 1 1
|
|
0.3421023059 1.0000000000
|
|
10 1 1 1 1
|
|
0.6144500511 1.0000000000
|
|
11 1 1 1 1
|
|
1.0924580194 1.0000000000
|
|
12 1 1 1 1
|
|
1.9323451924 1.0000000000
|
|
13 1 1 1 1
|
|
3.4144421302 1.0000000000
|
|
14 1 1 1 1
|
|
6.0306138215 1.0000000000
|
|
15 1 1 1 1
|
|
10.6510947148 1.0000000000
|
|
16 2 2 1 1
|
|
0.1873233712 1.0000000000
|
|
17 2 2 1 1
|
|
0.3814527530 1.0000000000
|
|
18 2 2 1 1
|
|
0.7409582552 1.0000000000
|
|
19 2 2 1 1
|
|
1.4514922517 1.0000000000
|
|
20 2 2 1 1
|
|
2.8375096326 1.0000000000
|
|
21 2 2 1 1
|
|
5.2607753700 1.0000000000
|
|
22 2 2 1 1
|
|
10.3222993809 1.0000000000
|
|
23 3 3 1 1
|
|
0.1629132830 1.0000000000
|
|
24 3 3 1 1
|
|
0.4697206929 1.0000000000
|
|
25 3 3 1 1
|
|
1.2463752249 1.0000000000
|
|
26 3 3 1 1
|
|
3.3379839912 1.0000000000
|
|
27 3 3 1 1
|
|
10.2665626493 1.0000000000
|
|
28 4 4 1 1
|
|
0.2815917002 1.0000000000
|
|
29 4 4 1 1
|
|
0.7427290450 1.0000000000
|
|
30 4 4 1 1
|
|
6.7630465745 1.0000000000
|
|
31 5 5 1 1
|
|
0.6163704528 1.0000000000
|
|
32 5 5 1 1
|
|
1.7587322855 1.0000000000
|
|
|
|
# RI basis set for Zn, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.2e-07
|
|
Zn RI_165_7_8_6_5_4_3_0_2.2e-07
|
|
33
|
|
1 0 0 1 1
|
|
0.1544099535 1.0000000000
|
|
2 0 0 1 1
|
|
0.3685759052 1.0000000000
|
|
3 0 0 1 1
|
|
0.7084112331 1.0000000000
|
|
4 0 0 1 1
|
|
1.4086599176 1.0000000000
|
|
5 0 0 1 1
|
|
3.3134817807 1.0000000000
|
|
6 0 0 1 1
|
|
6.0159765387 1.0000000000
|
|
7 0 0 1 1
|
|
9.6563123208 1.0000000000
|
|
8 1 1 1 1
|
|
0.1527143204 1.0000000000
|
|
9 1 1 1 1
|
|
0.2938186147 1.0000000000
|
|
10 1 1 1 1
|
|
0.5745810560 1.0000000000
|
|
11 1 1 1 1
|
|
1.0671461830 1.0000000000
|
|
12 1 1 1 1
|
|
1.8944665195 1.0000000000
|
|
13 1 1 1 1
|
|
3.3527691064 1.0000000000
|
|
14 1 1 1 1
|
|
5.9764268421 1.0000000000
|
|
15 1 1 1 1
|
|
10.6196566891 1.0000000000
|
|
16 2 2 1 1
|
|
0.1373410255 1.0000000000
|
|
17 2 2 1 1
|
|
0.3194228013 1.0000000000
|
|
18 2 2 1 1
|
|
0.7436927893 1.0000000000
|
|
19 2 2 1 1
|
|
1.7482873904 1.0000000000
|
|
20 2 2 1 1
|
|
4.3373194415 1.0000000000
|
|
21 2 2 1 1
|
|
9.8547164671 1.0000000000
|
|
22 3 3 1 1
|
|
0.1419676004 1.0000000000
|
|
23 3 3 1 1
|
|
0.3782880416 1.0000000000
|
|
24 3 3 1 1
|
|
0.8119605122 1.0000000000
|
|
25 3 3 1 1
|
|
1.8399330252 1.0000000000
|
|
26 3 3 1 1
|
|
6.2461090614 1.0000000000
|
|
27 4 4 1 1
|
|
0.3289641011 1.0000000000
|
|
28 4 4 1 1
|
|
0.8387165312 1.0000000000
|
|
29 4 4 1 1
|
|
4.8240237654 1.0000000000
|
|
30 4 4 1 1
|
|
9.5425779971 1.0000000000
|
|
31 5 5 1 1
|
|
0.3345125039 1.0000000000
|
|
32 5 5 1 1
|
|
1.0451233502 1.0000000000
|
|
33 5 5 1 1
|
|
3.2127621547 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 8.4e-03
|
|
Ga RI_36_3_3_2_2_0_0_0_8.4e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.2747677207 1.0000000000
|
|
2 0 0 1 1
|
|
0.6228689855 1.0000000000
|
|
3 0 0 1 1
|
|
1.7001568015 1.0000000000
|
|
4 1 1 1 1
|
|
0.3444165061 1.0000000000
|
|
5 1 1 1 1
|
|
0.7163528827 1.0000000000
|
|
6 1 1 1 1
|
|
2.6954779459 1.0000000000
|
|
7 2 2 1 1
|
|
0.4419736565 1.0000000000
|
|
8 2 2 1 1
|
|
4.2120035427 1.0000000000
|
|
9 3 3 1 1
|
|
0.5134101044 1.0000000000
|
|
10 3 3 1 1
|
|
1.4947932772 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.7e-03
|
|
Ga RI_61_4_4_3_3_1_0_0_1.7e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1640687029 1.0000000000
|
|
2 0 0 1 1
|
|
0.3845828094 1.0000000000
|
|
3 0 0 1 1
|
|
3.9314265618 1.0000000000
|
|
4 0 0 1 1
|
|
10.7053420295 1.0000000000
|
|
5 1 1 1 1
|
|
0.2399193027 1.0000000000
|
|
6 1 1 1 1
|
|
0.4587024510 1.0000000000
|
|
7 1 1 1 1
|
|
1.4017099179 1.0000000000
|
|
8 1 1 1 1
|
|
6.3430746730 1.0000000000
|
|
9 2 2 1 1
|
|
0.3130369549 1.0000000000
|
|
10 2 2 1 1
|
|
0.5432249840 1.0000000000
|
|
11 2 2 1 1
|
|
4.9219152430 1.0000000000
|
|
12 3 3 1 1
|
|
0.2955224764 1.0000000000
|
|
13 3 3 1 1
|
|
0.7790972104 1.0000000000
|
|
14 3 3 1 1
|
|
2.6993908505 1.0000000000
|
|
15 4 4 1 1
|
|
8.0748787698 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 8.2e-04
|
|
Ga RI_77_4_4_4_3_1_1_0_8.2e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1763942276 1.0000000000
|
|
2 0 0 1 1
|
|
0.3809609984 1.0000000000
|
|
3 0 0 1 1
|
|
4.2269199921 1.0000000000
|
|
4 0 0 1 1
|
|
10.9812572599 1.0000000000
|
|
5 1 1 1 1
|
|
0.2143905298 1.0000000000
|
|
6 1 1 1 1
|
|
0.6155217223 1.0000000000
|
|
7 1 1 1 1
|
|
1.6432798100 1.0000000000
|
|
8 1 1 1 1
|
|
5.6036568430 1.0000000000
|
|
9 2 2 1 1
|
|
0.2752685557 1.0000000000
|
|
10 2 2 1 1
|
|
0.6673148078 1.0000000000
|
|
11 2 2 1 1
|
|
2.6308892778 1.0000000000
|
|
12 2 2 1 1
|
|
5.8471585825 1.0000000000
|
|
13 3 3 1 1
|
|
0.3104871628 1.0000000000
|
|
14 3 3 1 1
|
|
0.9717805446 1.0000000000
|
|
15 3 3 1 1
|
|
2.8917453716 1.0000000000
|
|
16 4 4 1 1
|
|
9.2207252811 1.0000000000
|
|
17 5 5 1 1
|
|
1.4246777526 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.8e-04
|
|
Ga RI_90_7_6_3_3_2_1_0_1.8e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.1894699185 1.0000000000
|
|
2 0 0 1 1
|
|
0.3787623917 1.0000000000
|
|
3 0 0 1 1
|
|
0.7570735617 1.0000000000
|
|
4 0 0 1 1
|
|
1.5109143712 1.0000000000
|
|
5 0 0 1 1
|
|
3.0143204553 1.0000000000
|
|
6 0 0 1 1
|
|
5.9469939506 1.0000000000
|
|
7 0 0 1 1
|
|
11.7439129900 1.0000000000
|
|
8 1 1 1 1
|
|
0.1975586527 1.0000000000
|
|
9 1 1 1 1
|
|
0.4303886081 1.0000000000
|
|
10 1 1 1 1
|
|
0.9251369879 1.0000000000
|
|
11 1 1 1 1
|
|
2.1932651644 1.0000000000
|
|
12 1 1 1 1
|
|
5.0902418232 1.0000000000
|
|
13 1 1 1 1
|
|
11.6998114800 1.0000000000
|
|
14 2 2 1 1
|
|
0.2827303942 1.0000000000
|
|
15 2 2 1 1
|
|
0.5850044395 1.0000000000
|
|
16 2 2 1 1
|
|
4.6313471768 1.0000000000
|
|
17 3 3 1 1
|
|
0.3134278925 1.0000000000
|
|
18 3 3 1 1
|
|
1.0214311599 1.0000000000
|
|
19 3 3 1 1
|
|
3.2133024852 1.0000000000
|
|
20 4 4 1 1
|
|
0.8913419918 1.0000000000
|
|
21 4 4 1 1
|
|
7.3988638619 1.0000000000
|
|
22 5 5 1 1
|
|
1.5719184392 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 5.4e-05
|
|
Ga RI_102_5_6_4_3_3_1_0_5.4e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1791114707 1.0000000000
|
|
2 0 0 1 1
|
|
0.4802273610 1.0000000000
|
|
3 0 0 1 1
|
|
1.4071364360 1.0000000000
|
|
4 0 0 1 1
|
|
4.0807505047 1.0000000000
|
|
5 0 0 1 1
|
|
11.3259048097 1.0000000000
|
|
6 1 1 1 1
|
|
0.2003041303 1.0000000000
|
|
7 1 1 1 1
|
|
0.4096676954 1.0000000000
|
|
8 1 1 1 1
|
|
0.7945982728 1.0000000000
|
|
9 1 1 1 1
|
|
2.0269999256 1.0000000000
|
|
10 1 1 1 1
|
|
4.9484409295 1.0000000000
|
|
11 1 1 1 1
|
|
11.5913674131 1.0000000000
|
|
12 2 2 1 1
|
|
0.2453258829 1.0000000000
|
|
13 2 2 1 1
|
|
0.6891165888 1.0000000000
|
|
14 2 2 1 1
|
|
1.9913594900 1.0000000000
|
|
15 2 2 1 1
|
|
5.5353034074 1.0000000000
|
|
16 3 3 1 1
|
|
0.3018678918 1.0000000000
|
|
17 3 3 1 1
|
|
1.0089371206 1.0000000000
|
|
18 3 3 1 1
|
|
3.0267743316 1.0000000000
|
|
19 4 4 1 1
|
|
0.1839972258 1.0000000000
|
|
20 4 4 1 1
|
|
0.9830096481 1.0000000000
|
|
21 4 4 1 1
|
|
8.7864501253 1.0000000000
|
|
22 5 5 1 1
|
|
1.4966626709 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.7e-05
|
|
Ga RI_113_6_6_5_5_2_1_0_2.7e-05
|
|
25
|
|
1 0 0 1 1
|
|
0.1659253902 1.0000000000
|
|
2 0 0 1 1
|
|
0.3955222858 1.0000000000
|
|
3 0 0 1 1
|
|
0.9186937048 1.0000000000
|
|
4 0 0 1 1
|
|
2.2035671202 1.0000000000
|
|
5 0 0 1 1
|
|
4.9539698318 1.0000000000
|
|
6 0 0 1 1
|
|
10.8986115400 1.0000000000
|
|
7 1 1 1 1
|
|
0.1795899709 1.0000000000
|
|
8 1 1 1 1
|
|
0.3815766939 1.0000000000
|
|
9 1 1 1 1
|
|
0.9107904201 1.0000000000
|
|
10 1 1 1 1
|
|
2.0985315897 1.0000000000
|
|
11 1 1 1 1
|
|
4.9619770814 1.0000000000
|
|
12 1 1 1 1
|
|
11.5703840666 1.0000000000
|
|
13 2 2 1 1
|
|
0.2288609166 1.0000000000
|
|
14 2 2 1 1
|
|
0.6717903067 1.0000000000
|
|
15 2 2 1 1
|
|
1.4036617407 1.0000000000
|
|
16 2 2 1 1
|
|
4.5598454002 1.0000000000
|
|
17 2 2 1 1
|
|
10.1525422339 1.0000000000
|
|
18 3 3 1 1
|
|
0.2146552743 1.0000000000
|
|
19 3 3 1 1
|
|
0.5986098212 1.0000000000
|
|
20 3 3 1 1
|
|
1.3162349668 1.0000000000
|
|
21 3 3 1 1
|
|
4.1600695714 1.0000000000
|
|
22 3 3 1 1
|
|
11.2874783733 1.0000000000
|
|
23 4 4 1 1
|
|
1.0195196329 1.0000000000
|
|
24 4 4 1 1
|
|
7.8209448395 1.0000000000
|
|
25 5 5 1 1
|
|
1.7783719846 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.2e-05
|
|
Ga RI_123_6_7_6_4_3_1_0_1.2e-05
|
|
27
|
|
1 0 0 1 1
|
|
0.1741204214 1.0000000000
|
|
2 0 0 1 1
|
|
0.4101820097 1.0000000000
|
|
3 0 0 1 1
|
|
0.9179882659 1.0000000000
|
|
4 0 0 1 1
|
|
2.1948342326 1.0000000000
|
|
5 0 0 1 1
|
|
5.0956992746 1.0000000000
|
|
6 0 0 1 1
|
|
11.2111046518 1.0000000000
|
|
7 1 1 1 1
|
|
0.1912285423 1.0000000000
|
|
8 1 1 1 1
|
|
0.3814394607 1.0000000000
|
|
9 1 1 1 1
|
|
0.7626736246 1.0000000000
|
|
10 1 1 1 1
|
|
1.4937426604 1.0000000000
|
|
11 1 1 1 1
|
|
2.9483415188 1.0000000000
|
|
12 1 1 1 1
|
|
5.8694635496 1.0000000000
|
|
13 1 1 1 1
|
|
11.7125299256 1.0000000000
|
|
14 2 2 1 1
|
|
0.2023847372 1.0000000000
|
|
15 2 2 1 1
|
|
0.4388973669 1.0000000000
|
|
16 2 2 1 1
|
|
0.8933538218 1.0000000000
|
|
17 2 2 1 1
|
|
2.2270187102 1.0000000000
|
|
18 2 2 1 1
|
|
5.5172253441 1.0000000000
|
|
19 2 2 1 1
|
|
11.1937119944 1.0000000000
|
|
20 3 3 1 1
|
|
0.2765440569 1.0000000000
|
|
21 3 3 1 1
|
|
0.8575027557 1.0000000000
|
|
22 3 3 1 1
|
|
1.6314078253 1.0000000000
|
|
23 3 3 1 1
|
|
5.9544191970 1.0000000000
|
|
24 4 4 1 1
|
|
0.3143895059 1.0000000000
|
|
25 4 4 1 1
|
|
1.0025642016 1.0000000000
|
|
26 4 4 1 1
|
|
8.1453528621 1.0000000000
|
|
27 5 5 1 1
|
|
2.1215486650 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 5.5e-06
|
|
Ga RI_134_6_7_5_5_4_1_0_5.5e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.1690063859 1.0000000000
|
|
2 0 0 1 1
|
|
0.4127261483 1.0000000000
|
|
3 0 0 1 1
|
|
0.7138287844 1.0000000000
|
|
4 0 0 1 1
|
|
2.0966396875 1.0000000000
|
|
5 0 0 1 1
|
|
5.4994980068 1.0000000000
|
|
6 0 0 1 1
|
|
10.5742658481 1.0000000000
|
|
7 1 1 1 1
|
|
0.1837231440 1.0000000000
|
|
8 1 1 1 1
|
|
0.3913394194 1.0000000000
|
|
9 1 1 1 1
|
|
0.8120101480 1.0000000000
|
|
10 1 1 1 1
|
|
1.3732425880 1.0000000000
|
|
11 1 1 1 1
|
|
2.7011048163 1.0000000000
|
|
12 1 1 1 1
|
|
5.5391287144 1.0000000000
|
|
13 1 1 1 1
|
|
11.2016590359 1.0000000000
|
|
14 2 2 1 1
|
|
0.2283404483 1.0000000000
|
|
15 2 2 1 1
|
|
0.5828956271 1.0000000000
|
|
16 2 2 1 1
|
|
1.0802271468 1.0000000000
|
|
17 2 2 1 1
|
|
2.5357800430 1.0000000000
|
|
18 2 2 1 1
|
|
5.8895784008 1.0000000000
|
|
19 3 3 1 1
|
|
0.2356326908 1.0000000000
|
|
20 3 3 1 1
|
|
0.6519520017 1.0000000000
|
|
21 3 3 1 1
|
|
1.4304580122 1.0000000000
|
|
22 3 3 1 1
|
|
4.5414590438 1.0000000000
|
|
23 3 3 1 1
|
|
8.1287511315 1.0000000000
|
|
24 4 4 1 1
|
|
0.3648359971 1.0000000000
|
|
25 4 4 1 1
|
|
1.2840940617 1.0000000000
|
|
26 4 4 1 1
|
|
3.0534802092 1.0000000000
|
|
27 4 4 1 1
|
|
8.9049657280 1.0000000000
|
|
28 5 5 1 1
|
|
1.8511410133 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.3e-06
|
|
Ga RI_155_7_7_6_4_4_3_0_1.3e-06
|
|
31
|
|
1 0 0 1 1
|
|
0.1747753835 1.0000000000
|
|
2 0 0 1 1
|
|
0.3644106121 1.0000000000
|
|
3 0 0 1 1
|
|
0.7200561076 1.0000000000
|
|
4 0 0 1 1
|
|
1.4626559002 1.0000000000
|
|
5 0 0 1 1
|
|
3.0543805102 1.0000000000
|
|
6 0 0 1 1
|
|
5.9366938724 1.0000000000
|
|
7 0 0 1 1
|
|
11.4585875314 1.0000000000
|
|
8 1 1 1 1
|
|
0.1926974985 1.0000000000
|
|
9 1 1 1 1
|
|
0.3830474836 1.0000000000
|
|
10 1 1 1 1
|
|
0.7629495196 1.0000000000
|
|
11 1 1 1 1
|
|
1.5151113981 1.0000000000
|
|
12 1 1 1 1
|
|
2.9768910226 1.0000000000
|
|
13 1 1 1 1
|
|
5.9013703132 1.0000000000
|
|
14 1 1 1 1
|
|
11.7394751905 1.0000000000
|
|
15 2 2 1 1
|
|
0.2078321668 1.0000000000
|
|
16 2 2 1 1
|
|
0.4553851369 1.0000000000
|
|
17 2 2 1 1
|
|
0.8268911317 1.0000000000
|
|
18 2 2 1 1
|
|
2.0619883039 1.0000000000
|
|
19 2 2 1 1
|
|
5.6181969434 1.0000000000
|
|
20 2 2 1 1
|
|
11.1879424612 1.0000000000
|
|
21 3 3 1 1
|
|
0.2508643153 1.0000000000
|
|
22 3 3 1 1
|
|
0.7367375261 1.0000000000
|
|
23 3 3 1 1
|
|
1.6779458638 1.0000000000
|
|
24 3 3 1 1
|
|
6.8420640483 1.0000000000
|
|
25 4 4 1 1
|
|
0.2627655815 1.0000000000
|
|
26 4 4 1 1
|
|
1.1147423872 1.0000000000
|
|
27 4 4 1 1
|
|
4.0024942112 1.0000000000
|
|
28 4 4 1 1
|
|
8.7098821591 1.0000000000
|
|
29 5 5 1 1
|
|
0.1657758940 1.0000000000
|
|
30 5 5 1 1
|
|
1.1103447989 1.0000000000
|
|
31 5 5 1 1
|
|
2.5795501075 1.0000000000
|
|
|
|
# RI basis set for Ga, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.8e-07
|
|
Ga RI_167_7_7_7_5_4_3_0_3.8e-07
|
|
33
|
|
1 0 0 1 1
|
|
0.1679721692 1.0000000000
|
|
2 0 0 1 1
|
|
0.3613445503 1.0000000000
|
|
3 0 0 1 1
|
|
0.6772220563 1.0000000000
|
|
4 0 0 1 1
|
|
1.3931177778 1.0000000000
|
|
5 0 0 1 1
|
|
3.2359971467 1.0000000000
|
|
6 0 0 1 1
|
|
5.7970692907 1.0000000000
|
|
7 0 0 1 1
|
|
10.0528599705 1.0000000000
|
|
8 1 1 1 1
|
|
0.1682334759 1.0000000000
|
|
9 1 1 1 1
|
|
0.3748041149 1.0000000000
|
|
10 1 1 1 1
|
|
0.7922519442 1.0000000000
|
|
11 1 1 1 1
|
|
1.4634016201 1.0000000000
|
|
12 1 1 1 1
|
|
2.8989031000 1.0000000000
|
|
13 1 1 1 1
|
|
5.7300871703 1.0000000000
|
|
14 1 1 1 1
|
|
11.4638872045 1.0000000000
|
|
15 2 2 1 1
|
|
0.1888602073 1.0000000000
|
|
16 2 2 1 1
|
|
0.3873329868 1.0000000000
|
|
17 2 2 1 1
|
|
0.8151667857 1.0000000000
|
|
18 2 2 1 1
|
|
1.5141941221 1.0000000000
|
|
19 2 2 1 1
|
|
2.9451975010 1.0000000000
|
|
20 2 2 1 1
|
|
6.4905805278 1.0000000000
|
|
21 2 2 1 1
|
|
11.9408517771 1.0000000000
|
|
22 3 3 1 1
|
|
0.2200589115 1.0000000000
|
|
23 3 3 1 1
|
|
0.7214789666 1.0000000000
|
|
24 3 3 1 1
|
|
1.0977793344 1.0000000000
|
|
25 3 3 1 1
|
|
2.7796420125 1.0000000000
|
|
26 3 3 1 1
|
|
7.6486161489 1.0000000000
|
|
27 4 4 1 1
|
|
0.3945858270 1.0000000000
|
|
28 4 4 1 1
|
|
1.2422345426 1.0000000000
|
|
29 4 4 1 1
|
|
3.2001800201 1.0000000000
|
|
30 4 4 1 1
|
|
9.5505622502 1.0000000000
|
|
31 5 5 1 1
|
|
0.2950633370 1.0000000000
|
|
32 5 5 1 1
|
|
1.3518072855 1.0000000000
|
|
33 5 5 1 1
|
|
3.8874884898 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 7.7e-03
|
|
Ge RI_20_4_2_2_0_0_0_0_7.7e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1746623340 1.0000000000
|
|
2 0 0 1 1
|
|
0.5169488876 1.0000000000
|
|
3 0 0 1 1
|
|
1.8653153555 1.0000000000
|
|
4 0 0 1 1
|
|
6.1742901391 1.0000000000
|
|
5 1 1 1 1
|
|
0.1982488601 1.0000000000
|
|
6 1 1 1 1
|
|
0.4188469188 1.0000000000
|
|
7 2 2 1 1
|
|
0.2595576262 1.0000000000
|
|
8 2 2 1 1
|
|
0.6592791488 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.1e-03
|
|
Ge RI_26_3_2_2_1_0_0_0_2.1e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1363235605 1.0000000000
|
|
2 0 0 1 1
|
|
0.4953074220 1.0000000000
|
|
3 0 0 1 1
|
|
2.1905036215 1.0000000000
|
|
4 1 1 1 1
|
|
0.2145517271 1.0000000000
|
|
5 1 1 1 1
|
|
0.3889595226 1.0000000000
|
|
6 2 2 1 1
|
|
0.2730844626 1.0000000000
|
|
7 2 2 1 1
|
|
0.5587812290 1.0000000000
|
|
8 3 3 1 1
|
|
0.6236381816 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.3e-04
|
|
Ge RI_29_3_3_2_1_0_0_0_4.3e-04
|
|
9
|
|
1 0 0 1 1
|
|
0.2356078939 1.0000000000
|
|
2 0 0 1 1
|
|
0.4645169586 1.0000000000
|
|
3 0 0 1 1
|
|
0.7792837246 1.0000000000
|
|
4 1 1 1 1
|
|
0.2809176428 1.0000000000
|
|
5 1 1 1 1
|
|
0.5514748563 1.0000000000
|
|
6 1 1 1 1
|
|
1.3556374367 1.0000000000
|
|
7 2 2 1 1
|
|
0.3595746553 1.0000000000
|
|
8 2 2 1 1
|
|
0.5132060881 1.0000000000
|
|
9 3 3 1 1
|
|
0.4256521004 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 9.6e-05
|
|
Ge RI_36_3_3_2_2_0_0_0_9.6e-05
|
|
10
|
|
1 0 0 1 1
|
|
0.1713096409 1.0000000000
|
|
2 0 0 1 1
|
|
0.4449542126 1.0000000000
|
|
3 0 0 1 1
|
|
1.1506682326 1.0000000000
|
|
4 1 1 1 1
|
|
0.2365257966 1.0000000000
|
|
5 1 1 1 1
|
|
0.4610283601 1.0000000000
|
|
6 1 1 1 1
|
|
1.4296272891 1.0000000000
|
|
7 2 2 1 1
|
|
0.2137851908 1.0000000000
|
|
8 2 2 1 1
|
|
0.5890729443 1.0000000000
|
|
9 3 3 1 1
|
|
0.2944401800 1.0000000000
|
|
10 3 3 1 1
|
|
0.6652834906 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.7e-05
|
|
Ge RI_38_5_3_2_2_0_0_0_4.7e-05
|
|
12
|
|
1 0 0 1 1
|
|
0.2178243150 1.0000000000
|
|
2 0 0 1 1
|
|
0.4920080581 1.0000000000
|
|
3 0 0 1 1
|
|
1.1790347238 1.0000000000
|
|
4 0 0 1 1
|
|
2.7290758641 1.0000000000
|
|
5 0 0 1 1
|
|
6.1069726603 1.0000000000
|
|
6 1 1 1 1
|
|
0.2690459017 1.0000000000
|
|
7 1 1 1 1
|
|
0.4374549566 1.0000000000
|
|
8 1 1 1 1
|
|
1.3424210072 1.0000000000
|
|
9 2 2 1 1
|
|
0.2554142273 1.0000000000
|
|
10 2 2 1 1
|
|
0.5581020208 1.0000000000
|
|
11 3 3 1 1
|
|
0.2841330607 1.0000000000
|
|
12 3 3 1 1
|
|
0.8337671678 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.3e-05
|
|
Ge RI_42_4_3_3_2_0_0_0_1.3e-05
|
|
12
|
|
1 0 0 1 1
|
|
0.1820030579 1.0000000000
|
|
2 0 0 1 1
|
|
0.3846462423 1.0000000000
|
|
3 0 0 1 1
|
|
0.8823594686 1.0000000000
|
|
4 0 0 1 1
|
|
2.1840933550 1.0000000000
|
|
5 1 1 1 1
|
|
0.2178013419 1.0000000000
|
|
6 1 1 1 1
|
|
0.5774517873 1.0000000000
|
|
7 1 1 1 1
|
|
1.0126724958 1.0000000000
|
|
8 2 2 1 1
|
|
0.2329565995 1.0000000000
|
|
9 2 2 1 1
|
|
0.5836929856 1.0000000000
|
|
10 2 2 1 1
|
|
1.8433190841 1.0000000000
|
|
11 3 3 1 1
|
|
0.2879676031 1.0000000000
|
|
12 3 3 1 1
|
|
0.6801574232 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.1e-06
|
|
Ge RI_49_5_5_3_2_0_0_0_1.1e-06
|
|
15
|
|
1 0 0 1 1
|
|
0.2204830612 1.0000000000
|
|
2 0 0 1 1
|
|
0.3881114872 1.0000000000
|
|
3 0 0 1 1
|
|
0.7138599235 1.0000000000
|
|
4 0 0 1 1
|
|
1.6844323308 1.0000000000
|
|
5 0 0 1 1
|
|
4.4410316000 1.0000000000
|
|
6 1 1 1 1
|
|
0.2005679924 1.0000000000
|
|
7 1 1 1 1
|
|
0.5044203555 1.0000000000
|
|
8 1 1 1 1
|
|
0.7863646242 1.0000000000
|
|
9 1 1 1 1
|
|
1.8099407699 1.0000000000
|
|
10 1 1 1 1
|
|
5.0807337055 1.0000000000
|
|
11 2 2 1 1
|
|
0.2219074839 1.0000000000
|
|
12 2 2 1 1
|
|
0.5951507274 1.0000000000
|
|
13 2 2 1 1
|
|
1.4245047647 1.0000000000
|
|
14 3 3 1 1
|
|
0.2715546972 1.0000000000
|
|
15 3 3 1 1
|
|
0.4989092319 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.2e-07
|
|
Ge RI_76_6_7_7_2_0_0_0_4.2e-07
|
|
22
|
|
1 0 0 1 1
|
|
0.2060322923 1.0000000000
|
|
2 0 0 1 1
|
|
0.3796587640 1.0000000000
|
|
3 0 0 1 1
|
|
0.7018268814 1.0000000000
|
|
4 0 0 1 1
|
|
1.3076152337 1.0000000000
|
|
5 0 0 1 1
|
|
2.4410377735 1.0000000000
|
|
6 0 0 1 1
|
|
4.5543671364 1.0000000000
|
|
7 1 1 1 1
|
|
0.2263552311 1.0000000000
|
|
8 1 1 1 1
|
|
0.4333679616 1.0000000000
|
|
9 1 1 1 1
|
|
0.7865678771 1.0000000000
|
|
10 1 1 1 1
|
|
1.3943365389 1.0000000000
|
|
11 1 1 1 1
|
|
2.4564385117 1.0000000000
|
|
12 1 1 1 1
|
|
4.3149906876 1.0000000000
|
|
13 1 1 1 1
|
|
7.5648144406 1.0000000000
|
|
14 2 2 1 1
|
|
0.2652002354 1.0000000000
|
|
15 2 2 1 1
|
|
0.4627855565 1.0000000000
|
|
16 2 2 1 1
|
|
0.8096763842 1.0000000000
|
|
17 2 2 1 1
|
|
1.4175476595 1.0000000000
|
|
18 2 2 1 1
|
|
2.4815484347 1.0000000000
|
|
19 2 2 1 1
|
|
4.3445891027 1.0000000000
|
|
20 2 2 1 1
|
|
7.6066156349 1.0000000000
|
|
21 3 3 1 1
|
|
0.2332301657 1.0000000000
|
|
22 3 3 1 1
|
|
0.5586399212 1.0000000000
|
|
|
|
# RI basis set for Ge, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.7e-07
|
|
Ge RI_104_6_6_5_4_3_0_0_1.7e-07
|
|
24
|
|
1 0 0 1 1
|
|
0.2146528802 1.0000000000
|
|
2 0 0 1 1
|
|
0.4214339364 1.0000000000
|
|
3 0 0 1 1
|
|
0.8728741696 1.0000000000
|
|
4 0 0 1 1
|
|
1.7267749126 1.0000000000
|
|
5 0 0 1 1
|
|
3.2874373507 1.0000000000
|
|
6 0 0 1 1
|
|
6.1873902731 1.0000000000
|
|
7 1 1 1 1
|
|
0.2090689983 1.0000000000
|
|
8 1 1 1 1
|
|
0.4035056698 1.0000000000
|
|
9 1 1 1 1
|
|
0.7898745744 1.0000000000
|
|
10 1 1 1 1
|
|
1.5651706468 1.0000000000
|
|
11 1 1 1 1
|
|
3.1010363970 1.0000000000
|
|
12 1 1 1 1
|
|
6.1363306670 1.0000000000
|
|
13 2 2 1 1
|
|
0.2251695828 1.0000000000
|
|
14 2 2 1 1
|
|
0.5316890705 1.0000000000
|
|
15 2 2 1 1
|
|
1.3107728719 1.0000000000
|
|
16 2 2 1 1
|
|
2.8584385386 1.0000000000
|
|
17 2 2 1 1
|
|
6.2326158662 1.0000000000
|
|
18 3 3 1 1
|
|
0.2731632116 1.0000000000
|
|
19 3 3 1 1
|
|
0.4986835545 1.0000000000
|
|
20 3 3 1 1
|
|
2.1569423573 1.0000000000
|
|
21 3 3 1 1
|
|
6.2150915558 1.0000000000
|
|
22 4 4 1 1
|
|
0.1211275407 1.0000000000
|
|
23 4 4 1 1
|
|
1.3077143546 1.0000000000
|
|
24 4 4 1 1
|
|
6.1555483773 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 7.6e-03
|
|
As RI_20_2_2_1_1_0_0_0_7.6e-03
|
|
6
|
|
1 0 0 1 1
|
|
0.1701017622 1.0000000000
|
|
2 0 0 1 1
|
|
0.3730180267 1.0000000000
|
|
3 1 1 1 1
|
|
0.2958218776 1.0000000000
|
|
4 1 1 1 1
|
|
0.6354664505 1.0000000000
|
|
5 2 2 1 1
|
|
0.5950516092 1.0000000000
|
|
6 3 3 1 1
|
|
0.4364808949 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.7e-03
|
|
As RI_25_2_2_2_1_0_0_0_2.7e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.2070958592 1.0000000000
|
|
2 0 0 1 1
|
|
0.3181151404 1.0000000000
|
|
3 1 1 1 1
|
|
0.3041351955 1.0000000000
|
|
4 1 1 1 1
|
|
0.5721923619 1.0000000000
|
|
5 2 2 1 1
|
|
0.3014402470 1.0000000000
|
|
6 2 2 1 1
|
|
0.7343094689 1.0000000000
|
|
7 3 3 1 1
|
|
0.4451786694 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 9.7e-04
|
|
As RI_29_3_3_2_1_0_0_0_9.7e-04
|
|
9
|
|
1 0 0 1 1
|
|
0.2878842139 1.0000000000
|
|
2 0 0 1 1
|
|
0.4504573561 1.0000000000
|
|
3 0 0 1 1
|
|
1.1310384954 1.0000000000
|
|
4 1 1 1 1
|
|
0.4122594556 1.0000000000
|
|
5 1 1 1 1
|
|
0.6803114514 1.0000000000
|
|
6 1 1 1 1
|
|
1.1495015222 1.0000000000
|
|
7 2 2 1 1
|
|
0.3618228175 1.0000000000
|
|
8 2 2 1 1
|
|
0.6912935780 1.0000000000
|
|
9 3 3 1 1
|
|
0.5287192378 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 3.0e-04
|
|
As RI_36_3_3_2_2_0_0_0_3.0e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.2807074809 1.0000000000
|
|
2 0 0 1 1
|
|
0.4347512852 1.0000000000
|
|
3 0 0 1 1
|
|
0.8107522079 1.0000000000
|
|
4 1 1 1 1
|
|
0.2405140139 1.0000000000
|
|
5 1 1 1 1
|
|
0.4330213246 1.0000000000
|
|
6 1 1 1 1
|
|
0.7796095061 1.0000000000
|
|
7 2 2 1 1
|
|
0.2960215812 1.0000000000
|
|
8 2 2 1 1
|
|
0.5991395988 1.0000000000
|
|
9 3 3 1 1
|
|
0.2540854949 1.0000000000
|
|
10 3 3 1 1
|
|
0.5821727532 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 8.1e-05
|
|
As RI_39_3_4_2_2_0_0_0_8.1e-05
|
|
11
|
|
1 0 0 1 1
|
|
0.3069996387 1.0000000000
|
|
2 0 0 1 1
|
|
0.4244520094 1.0000000000
|
|
3 0 0 1 1
|
|
0.7744533509 1.0000000000
|
|
4 1 1 1 1
|
|
0.2322918903 1.0000000000
|
|
5 1 1 1 1
|
|
0.4623860326 1.0000000000
|
|
6 1 1 1 1
|
|
0.8778005681 1.0000000000
|
|
7 1 1 1 1
|
|
1.7328278019 1.0000000000
|
|
8 2 2 1 1
|
|
0.2993988737 1.0000000000
|
|
9 2 2 1 1
|
|
0.6012333698 1.0000000000
|
|
10 3 3 1 1
|
|
0.2965860539 1.0000000000
|
|
11 3 3 1 1
|
|
0.5959252343 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.7e-05
|
|
As RI_40_4_4_2_2_0_0_0_2.7e-05
|
|
12
|
|
1 0 0 1 1
|
|
0.2288507502 1.0000000000
|
|
2 0 0 1 1
|
|
0.5308444844 1.0000000000
|
|
3 0 0 1 1
|
|
1.1016314121 1.0000000000
|
|
4 0 0 1 1
|
|
2.1192873664 1.0000000000
|
|
5 1 1 1 1
|
|
0.2274925339 1.0000000000
|
|
6 1 1 1 1
|
|
0.4673806106 1.0000000000
|
|
7 1 1 1 1
|
|
0.8989478085 1.0000000000
|
|
8 1 1 1 1
|
|
1.7818898675 1.0000000000
|
|
9 2 2 1 1
|
|
0.3247821617 1.0000000000
|
|
10 2 2 1 1
|
|
0.5824606957 1.0000000000
|
|
11 3 3 1 1
|
|
0.2544534408 1.0000000000
|
|
12 3 3 1 1
|
|
0.6414380849 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 8.1e-06
|
|
As RI_46_5_4_3_2_0_0_0_8.1e-06
|
|
14
|
|
1 0 0 1 1
|
|
0.2273601394 1.0000000000
|
|
2 0 0 1 1
|
|
0.4194592432 1.0000000000
|
|
3 0 0 1 1
|
|
0.7098820699 1.0000000000
|
|
4 0 0 1 1
|
|
1.1475004478 1.0000000000
|
|
5 0 0 1 1
|
|
1.8423684574 1.0000000000
|
|
6 1 1 1 1
|
|
0.2098294226 1.0000000000
|
|
7 1 1 1 1
|
|
0.4184360860 1.0000000000
|
|
8 1 1 1 1
|
|
0.7949809773 1.0000000000
|
|
9 1 1 1 1
|
|
1.6242210508 1.0000000000
|
|
10 2 2 1 1
|
|
0.1889122371 1.0000000000
|
|
11 2 2 1 1
|
|
0.3610357329 1.0000000000
|
|
12 2 2 1 1
|
|
0.6747109563 1.0000000000
|
|
13 3 3 1 1
|
|
0.2554768453 1.0000000000
|
|
14 3 3 1 1
|
|
0.6200761647 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 4.9e-07
|
|
As RI_51_5_4_4_2_0_0_0_4.9e-07
|
|
15
|
|
1 0 0 1 1
|
|
0.2121975403 1.0000000000
|
|
2 0 0 1 1
|
|
0.3718235919 1.0000000000
|
|
3 0 0 1 1
|
|
0.6538950320 1.0000000000
|
|
4 0 0 1 1
|
|
1.1073062413 1.0000000000
|
|
5 0 0 1 1
|
|
1.8304229853 1.0000000000
|
|
6 1 1 1 1
|
|
0.2183575913 1.0000000000
|
|
7 1 1 1 1
|
|
0.4542024539 1.0000000000
|
|
8 1 1 1 1
|
|
0.8215136599 1.0000000000
|
|
9 1 1 1 1
|
|
1.5609452347 1.0000000000
|
|
10 2 2 1 1
|
|
0.2565604854 1.0000000000
|
|
11 2 2 1 1
|
|
0.4743011716 1.0000000000
|
|
12 2 2 1 1
|
|
0.9269701448 1.0000000000
|
|
13 2 2 1 1
|
|
1.8237156694 1.0000000000
|
|
14 3 3 1 1
|
|
0.2699559678 1.0000000000
|
|
15 3 3 1 1
|
|
0.5742908817 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.2e-07
|
|
As RI_58_5_4_4_3_0_0_0_2.2e-07
|
|
16
|
|
1 0 0 1 1
|
|
0.1951597503 1.0000000000
|
|
2 0 0 1 1
|
|
0.3560053268 1.0000000000
|
|
3 0 0 1 1
|
|
0.6456846244 1.0000000000
|
|
4 0 0 1 1
|
|
1.1455897781 1.0000000000
|
|
5 0 0 1 1
|
|
1.9995924394 1.0000000000
|
|
6 1 1 1 1
|
|
0.2119663794 1.0000000000
|
|
7 1 1 1 1
|
|
0.4672565684 1.0000000000
|
|
8 1 1 1 1
|
|
0.8763131377 1.0000000000
|
|
9 1 1 1 1
|
|
1.3954195075 1.0000000000
|
|
10 2 2 1 1
|
|
0.2484093997 1.0000000000
|
|
11 2 2 1 1
|
|
0.4013786971 1.0000000000
|
|
12 2 2 1 1
|
|
0.8215194988 1.0000000000
|
|
13 2 2 1 1
|
|
1.7430144786 1.0000000000
|
|
14 3 3 1 1
|
|
0.2776041076 1.0000000000
|
|
15 3 3 1 1
|
|
0.6258021146 1.0000000000
|
|
16 3 3 1 1
|
|
1.8943760999 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 8.5e-08
|
|
As RI_72_6_6_4_4_0_0_0_8.5e-08
|
|
20
|
|
1 0 0 1 1
|
|
0.2449546500 1.0000000000
|
|
2 0 0 1 1
|
|
0.3662757176 1.0000000000
|
|
3 0 0 1 1
|
|
0.5476846483 1.0000000000
|
|
4 0 0 1 1
|
|
0.8189417412 1.0000000000
|
|
5 0 0 1 1
|
|
1.2245469680 1.0000000000
|
|
6 0 0 1 1
|
|
1.8310402334 1.0000000000
|
|
7 1 1 1 1
|
|
0.2449546499 1.0000000000
|
|
8 1 1 1 1
|
|
0.3662757176 1.0000000000
|
|
9 1 1 1 1
|
|
0.5476846484 1.0000000000
|
|
10 1 1 1 1
|
|
0.8189417415 1.0000000000
|
|
11 1 1 1 1
|
|
1.2245469683 1.0000000000
|
|
12 1 1 1 1
|
|
1.8310402333 1.0000000000
|
|
13 2 2 1 1
|
|
0.2449546491 1.0000000000
|
|
14 2 2 1 1
|
|
0.4789495315 1.0000000000
|
|
15 2 2 1 1
|
|
0.9364698958 1.0000000000
|
|
16 2 2 1 1
|
|
1.8310402335 1.0000000000
|
|
17 3 3 1 1
|
|
0.2449546500 1.0000000000
|
|
18 3 3 1 1
|
|
0.4789495324 1.0000000000
|
|
19 3 3 1 1
|
|
0.9364698964 1.0000000000
|
|
20 3 3 1 1
|
|
1.8310402336 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 3.7e-08
|
|
As RI_81_7_7_5_4_0_0_0_3.7e-08
|
|
23
|
|
1 0 0 1 1
|
|
0.2449546500 1.0000000000
|
|
2 0 0 1 1
|
|
0.3425214085 1.0000000000
|
|
3 0 0 1 1
|
|
0.4789495334 1.0000000000
|
|
4 0 0 1 1
|
|
0.6697177163 1.0000000000
|
|
5 0 0 1 1
|
|
0.9364698956 1.0000000000
|
|
6 0 0 1 1
|
|
1.3094709069 1.0000000000
|
|
7 0 0 1 1
|
|
1.8310402333 1.0000000000
|
|
8 1 1 1 1
|
|
0.2449546500 1.0000000000
|
|
9 1 1 1 1
|
|
0.3425214086 1.0000000000
|
|
10 1 1 1 1
|
|
0.4789495334 1.0000000000
|
|
11 1 1 1 1
|
|
0.6697177163 1.0000000000
|
|
12 1 1 1 1
|
|
0.9364698956 1.0000000000
|
|
13 1 1 1 1
|
|
1.3094709070 1.0000000000
|
|
14 1 1 1 1
|
|
1.8310402334 1.0000000000
|
|
15 2 2 1 1
|
|
0.2449546499 1.0000000000
|
|
16 2 2 1 1
|
|
0.4050314417 1.0000000000
|
|
17 2 2 1 1
|
|
0.6697177163 1.0000000000
|
|
18 2 2 1 1
|
|
1.1073753126 1.0000000000
|
|
19 2 2 1 1
|
|
1.8310402328 1.0000000000
|
|
20 3 3 1 1
|
|
0.2449546490 1.0000000000
|
|
21 3 3 1 1
|
|
0.4789495320 1.0000000000
|
|
22 3 3 1 1
|
|
0.9364698970 1.0000000000
|
|
23 3 3 1 1
|
|
1.8310402338 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.1e-08
|
|
As RI_88_7_7_5_5_0_0_0_1.1e-08
|
|
24
|
|
1 0 0 1 1
|
|
0.2449546500 1.0000000000
|
|
2 0 0 1 1
|
|
0.3425214085 1.0000000000
|
|
3 0 0 1 1
|
|
0.4789495334 1.0000000000
|
|
4 0 0 1 1
|
|
0.6697177163 1.0000000000
|
|
5 0 0 1 1
|
|
0.9364698956 1.0000000000
|
|
6 0 0 1 1
|
|
1.3094709069 1.0000000000
|
|
7 0 0 1 1
|
|
1.8310402333 1.0000000000
|
|
8 1 1 1 1
|
|
0.2449546500 1.0000000000
|
|
9 1 1 1 1
|
|
0.3425214085 1.0000000000
|
|
10 1 1 1 1
|
|
0.4789495334 1.0000000000
|
|
11 1 1 1 1
|
|
0.6697177163 1.0000000000
|
|
12 1 1 1 1
|
|
0.9364698956 1.0000000000
|
|
13 1 1 1 1
|
|
1.3094709070 1.0000000000
|
|
14 1 1 1 1
|
|
1.8310402334 1.0000000000
|
|
15 2 2 1 1
|
|
0.2449546499 1.0000000000
|
|
16 2 2 1 1
|
|
0.4050314417 1.0000000000
|
|
17 2 2 1 1
|
|
0.6697177163 1.0000000000
|
|
18 2 2 1 1
|
|
1.1073753126 1.0000000000
|
|
19 2 2 1 1
|
|
1.8310402328 1.0000000000
|
|
20 3 3 1 1
|
|
0.2449546500 1.0000000000
|
|
21 3 3 1 1
|
|
0.4050314417 1.0000000000
|
|
22 3 3 1 1
|
|
0.6697177163 1.0000000000
|
|
23 3 3 1 1
|
|
1.1073753128 1.0000000000
|
|
24 3 3 1 1
|
|
1.8310402333 1.0000000000
|
|
|
|
# RI basis set for As, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 4.7e-09
|
|
As RI_103_7_8_6_6_0_0_0_4.7e-09
|
|
27
|
|
1 0 0 1 1
|
|
0.2449546500 1.0000000000
|
|
2 0 0 1 1
|
|
0.3425214085 1.0000000000
|
|
3 0 0 1 1
|
|
0.4789495333 1.0000000000
|
|
4 0 0 1 1
|
|
0.6697177163 1.0000000000
|
|
5 0 0 1 1
|
|
0.9364698956 1.0000000000
|
|
6 0 0 1 1
|
|
1.3094709069 1.0000000000
|
|
7 0 0 1 1
|
|
1.8310402333 1.0000000000
|
|
8 1 1 1 1
|
|
0.2449546500 1.0000000000
|
|
9 1 1 1 1
|
|
0.3265031916 1.0000000000
|
|
10 1 1 1 1
|
|
0.4352002875 1.0000000000
|
|
11 1 1 1 1
|
|
0.5800840393 1.0000000000
|
|
12 1 1 1 1
|
|
0.7732014486 1.0000000000
|
|
13 1 1 1 1
|
|
1.0306101177 1.0000000000
|
|
14 1 1 1 1
|
|
1.3737134310 1.0000000000
|
|
15 1 1 1 1
|
|
1.8310402333 1.0000000000
|
|
16 2 2 1 1
|
|
0.2449546500 1.0000000000
|
|
17 2 2 1 1
|
|
0.3662757176 1.0000000000
|
|
18 2 2 1 1
|
|
0.5476846483 1.0000000000
|
|
19 2 2 1 1
|
|
0.8189417412 1.0000000000
|
|
20 2 2 1 1
|
|
1.2245469680 1.0000000000
|
|
21 2 2 1 1
|
|
1.8310402333 1.0000000000
|
|
22 3 3 1 1
|
|
0.2449546500 1.0000000000
|
|
23 3 3 1 1
|
|
0.3662757176 1.0000000000
|
|
24 3 3 1 1
|
|
0.5476846483 1.0000000000
|
|
25 3 3 1 1
|
|
0.8189417412 1.0000000000
|
|
26 3 3 1 1
|
|
1.2245469680 1.0000000000
|
|
27 3 3 1 1
|
|
1.8310402333 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 8.8e-03
|
|
Se RI_20_2_2_1_1_0_0_0_8.8e-03
|
|
6
|
|
1 0 0 1 1
|
|
0.1442066097 1.0000000000
|
|
2 0 0 1 1
|
|
0.2930932759 1.0000000000
|
|
3 1 1 1 1
|
|
0.1754010393 1.0000000000
|
|
4 1 1 1 1
|
|
0.4699096729 1.0000000000
|
|
5 2 2 1 1
|
|
0.7279559386 1.0000000000
|
|
6 3 3 1 1
|
|
0.6222785922 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 3.3e-03
|
|
Se RI_25_2_2_2_1_0_0_0_3.3e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.1928933227 1.0000000000
|
|
2 0 0 1 1
|
|
0.3058774973 1.0000000000
|
|
3 1 1 1 1
|
|
0.3269805536 1.0000000000
|
|
4 1 1 1 1
|
|
0.4562330672 1.0000000000
|
|
5 2 2 1 1
|
|
0.2566827757 1.0000000000
|
|
6 2 2 1 1
|
|
0.6584546356 1.0000000000
|
|
7 3 3 1 1
|
|
0.6199600831 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 6.0e-04
|
|
Se RI_33_3_2_2_2_0_0_0_6.0e-04
|
|
9
|
|
1 0 0 1 1
|
|
0.2596362029 1.0000000000
|
|
2 0 0 1 1
|
|
0.4611138978 1.0000000000
|
|
3 0 0 1 1
|
|
1.5660324204 1.0000000000
|
|
4 1 1 1 1
|
|
0.2964952181 1.0000000000
|
|
5 1 1 1 1
|
|
0.4247952930 1.0000000000
|
|
6 2 2 1 1
|
|
0.3158704448 1.0000000000
|
|
7 2 2 1 1
|
|
0.6758838447 1.0000000000
|
|
8 3 3 1 1
|
|
0.3297812966 1.0000000000
|
|
9 3 3 1 1
|
|
0.8085621102 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.7e-04
|
|
Se RI_36_3_3_2_2_0_0_0_2.7e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.1960700071 1.0000000000
|
|
2 0 0 1 1
|
|
0.5840112797 1.0000000000
|
|
3 0 0 1 1
|
|
1.5092951337 1.0000000000
|
|
4 1 1 1 1
|
|
0.2973308498 1.0000000000
|
|
5 1 1 1 1
|
|
0.5074036756 1.0000000000
|
|
6 1 1 1 1
|
|
3.2516789919 1.0000000000
|
|
7 2 2 1 1
|
|
0.2988417512 1.0000000000
|
|
8 2 2 1 1
|
|
0.7339596087 1.0000000000
|
|
9 3 3 1 1
|
|
0.3371758028 1.0000000000
|
|
10 3 3 1 1
|
|
0.8234731516 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
Se RI_46_5_4_3_2_0_0_0_1.3e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.2579352678 1.0000000000
|
|
2 0 0 1 1
|
|
0.4684003121 1.0000000000
|
|
3 0 0 1 1
|
|
0.8270904602 1.0000000000
|
|
4 0 0 1 1
|
|
1.4355296159 1.0000000000
|
|
5 0 0 1 1
|
|
2.4782527558 1.0000000000
|
|
6 1 1 1 1
|
|
0.2728768175 1.0000000000
|
|
7 1 1 1 1
|
|
0.4869152361 1.0000000000
|
|
8 1 1 1 1
|
|
0.8793956207 1.0000000000
|
|
9 1 1 1 1
|
|
1.7803299889 1.0000000000
|
|
10 2 2 1 1
|
|
0.3070438524 1.0000000000
|
|
11 2 2 1 1
|
|
0.7715423344 1.0000000000
|
|
12 2 2 1 1
|
|
3.2179928459 1.0000000000
|
|
13 3 3 1 1
|
|
0.3340291290 1.0000000000
|
|
14 3 3 1 1
|
|
0.7766788694 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 5.5e-05
|
|
Se RI_51_5_4_4_2_0_0_0_5.5e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.2152758664 1.0000000000
|
|
2 0 0 1 1
|
|
0.4206802524 1.0000000000
|
|
3 0 0 1 1
|
|
0.7924743832 1.0000000000
|
|
4 0 0 1 1
|
|
1.4069086147 1.0000000000
|
|
5 0 0 1 1
|
|
2.4392050473 1.0000000000
|
|
6 1 1 1 1
|
|
0.2621377451 1.0000000000
|
|
7 1 1 1 1
|
|
0.5422146302 1.0000000000
|
|
8 1 1 1 1
|
|
0.8607686167 1.0000000000
|
|
9 1 1 1 1
|
|
1.7086211341 1.0000000000
|
|
10 2 2 1 1
|
|
0.2680280309 1.0000000000
|
|
11 2 2 1 1
|
|
0.4724612358 1.0000000000
|
|
12 2 2 1 1
|
|
0.9893341080 1.0000000000
|
|
13 2 2 1 1
|
|
2.0883050374 1.0000000000
|
|
14 3 3 1 1
|
|
0.3223650177 1.0000000000
|
|
15 3 3 1 1
|
|
0.7765164146 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.9e-05
|
|
Se RI_58_3_4_4_2_1_0_0_1.9e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.3011246338 1.0000000000
|
|
2 0 0 1 1
|
|
0.6423965781 1.0000000000
|
|
3 0 0 1 1
|
|
1.0270007064 1.0000000000
|
|
4 1 1 1 1
|
|
0.2446159040 1.0000000000
|
|
5 1 1 1 1
|
|
0.4810182934 1.0000000000
|
|
6 1 1 1 1
|
|
0.8742544623 1.0000000000
|
|
7 1 1 1 1
|
|
1.8091795055 1.0000000000
|
|
8 2 2 1 1
|
|
0.2501246048 1.0000000000
|
|
9 2 2 1 1
|
|
0.5240513589 1.0000000000
|
|
10 2 2 1 1
|
|
1.2194369609 1.0000000000
|
|
11 2 2 1 1
|
|
2.7129828525 1.0000000000
|
|
12 3 3 1 1
|
|
0.2989647624 1.0000000000
|
|
13 3 3 1 1
|
|
0.8375113932 1.0000000000
|
|
14 4 4 1 1
|
|
0.4873115632 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 6.5e-06
|
|
Se RI_60_5_4_4_2_1_0_0_6.5e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.2267561704 1.0000000000
|
|
2 0 0 1 1
|
|
0.4188318302 1.0000000000
|
|
3 0 0 1 1
|
|
0.7816379763 1.0000000000
|
|
4 0 0 1 1
|
|
1.3945134016 1.0000000000
|
|
5 0 0 1 1
|
|
2.4260620482 1.0000000000
|
|
6 1 1 1 1
|
|
0.2588597535 1.0000000000
|
|
7 1 1 1 1
|
|
0.4863790266 1.0000000000
|
|
8 1 1 1 1
|
|
0.8956770236 1.0000000000
|
|
9 1 1 1 1
|
|
1.6256087170 1.0000000000
|
|
10 2 2 1 1
|
|
0.2650253027 1.0000000000
|
|
11 2 2 1 1
|
|
0.5188927110 1.0000000000
|
|
12 2 2 1 1
|
|
1.0422320163 1.0000000000
|
|
13 2 2 1 1
|
|
2.1773855634 1.0000000000
|
|
14 3 3 1 1
|
|
0.3094011236 1.0000000000
|
|
15 3 3 1 1
|
|
0.8442196494 1.0000000000
|
|
16 4 4 1 1
|
|
0.5895368099 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.8e-06
|
|
Se RI_73_5_6_4_3_1_0_0_2.8e-06
|
|
19
|
|
1 0 0 1 1
|
|
0.2118881570 1.0000000000
|
|
2 0 0 1 1
|
|
0.3810610052 1.0000000000
|
|
3 0 0 1 1
|
|
0.8192445998 1.0000000000
|
|
4 0 0 1 1
|
|
1.5722061333 1.0000000000
|
|
5 0 0 1 1
|
|
2.6576947930 1.0000000000
|
|
6 1 1 1 1
|
|
0.2647471387 1.0000000000
|
|
7 1 1 1 1
|
|
0.4198517377 1.0000000000
|
|
8 1 1 1 1
|
|
0.6623984323 1.0000000000
|
|
9 1 1 1 1
|
|
1.0640810712 1.0000000000
|
|
10 1 1 1 1
|
|
1.6648804106 1.0000000000
|
|
11 1 1 1 1
|
|
2.5337898028 1.0000000000
|
|
12 2 2 1 1
|
|
0.2734636112 1.0000000000
|
|
13 2 2 1 1
|
|
0.4815521407 1.0000000000
|
|
14 2 2 1 1
|
|
1.1143249059 1.0000000000
|
|
15 2 2 1 1
|
|
1.8967288055 1.0000000000
|
|
16 3 3 1 1
|
|
0.2699313922 1.0000000000
|
|
17 3 3 1 1
|
|
0.5630880022 1.0000000000
|
|
18 3 3 1 1
|
|
0.9824426631 1.0000000000
|
|
19 4 4 1 1
|
|
0.5499116801 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.3e-06
|
|
Se RI_78_7_4_4_3_2_0_0_1.3e-06
|
|
20
|
|
1 0 0 1 1
|
|
0.2622795037 1.0000000000
|
|
2 0 0 1 1
|
|
0.3824724872 1.0000000000
|
|
3 0 0 1 1
|
|
0.5556940920 1.0000000000
|
|
4 0 0 1 1
|
|
0.8054110467 1.0000000000
|
|
5 0 0 1 1
|
|
1.1664974440 1.0000000000
|
|
6 0 0 1 1
|
|
1.6891937571 1.0000000000
|
|
7 0 0 1 1
|
|
2.4451004237 1.0000000000
|
|
8 1 1 1 1
|
|
0.2190559433 1.0000000000
|
|
9 1 1 1 1
|
|
0.5000693645 1.0000000000
|
|
10 1 1 1 1
|
|
0.9745343415 1.0000000000
|
|
11 1 1 1 1
|
|
1.5244160939 1.0000000000
|
|
12 2 2 1 1
|
|
0.2327996154 1.0000000000
|
|
13 2 2 1 1
|
|
0.5401723400 1.0000000000
|
|
14 2 2 1 1
|
|
1.0595305623 1.0000000000
|
|
15 2 2 1 1
|
|
2.0734418115 1.0000000000
|
|
16 3 3 1 1
|
|
0.2699806821 1.0000000000
|
|
17 3 3 1 1
|
|
0.6961119401 1.0000000000
|
|
18 3 3 1 1
|
|
1.4180093646 1.0000000000
|
|
19 4 4 1 1
|
|
0.3256242772 1.0000000000
|
|
20 4 4 1 1
|
|
0.6818978872 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 4.6e-07
|
|
Se RI_87_7_7_4_3_2_0_0_4.6e-07
|
|
23
|
|
1 0 0 1 1
|
|
0.2649554123 1.0000000000
|
|
2 0 0 1 1
|
|
0.3848543451 1.0000000000
|
|
3 0 0 1 1
|
|
0.5577547368 1.0000000000
|
|
4 0 0 1 1
|
|
0.8071034215 1.0000000000
|
|
5 0 0 1 1
|
|
1.1674509980 1.0000000000
|
|
6 0 0 1 1
|
|
1.6887511726 1.0000000000
|
|
7 0 0 1 1
|
|
2.4426990162 1.0000000000
|
|
8 1 1 1 1
|
|
0.2710854614 1.0000000000
|
|
9 1 1 1 1
|
|
0.3888480215 1.0000000000
|
|
10 1 1 1 1
|
|
0.5606780587 1.0000000000
|
|
11 1 1 1 1
|
|
0.8100244807 1.0000000000
|
|
12 1 1 1 1
|
|
1.1703704096 1.0000000000
|
|
13 1 1 1 1
|
|
1.6913857844 1.0000000000
|
|
14 1 1 1 1
|
|
2.4445942142 1.0000000000
|
|
15 2 2 1 1
|
|
0.2466884799 1.0000000000
|
|
16 2 2 1 1
|
|
0.5216833966 1.0000000000
|
|
17 2 2 1 1
|
|
1.0910841537 1.0000000000
|
|
18 2 2 1 1
|
|
2.1055721172 1.0000000000
|
|
19 3 3 1 1
|
|
0.2651201281 1.0000000000
|
|
20 3 3 1 1
|
|
0.7013261516 1.0000000000
|
|
21 3 3 1 1
|
|
1.3903979410 1.0000000000
|
|
22 4 4 1 1
|
|
0.3376571933 1.0000000000
|
|
23 4 4 1 1
|
|
0.7072095329 1.0000000000
|
|
|
|
# RI basis set for Se, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.2e-07
|
|
Se RI_99_7_8_4_3_3_0_0_2.2e-07
|
|
25
|
|
1 0 0 1 1
|
|
0.2599359950 1.0000000000
|
|
2 0 0 1 1
|
|
0.3807695809 1.0000000000
|
|
3 0 0 1 1
|
|
0.5544195399 1.0000000000
|
|
4 0 0 1 1
|
|
0.8038676680 1.0000000000
|
|
5 0 0 1 1
|
|
1.1643322447 1.0000000000
|
|
6 0 0 1 1
|
|
1.6865403370 1.0000000000
|
|
7 0 0 1 1
|
|
2.4423046489 1.0000000000
|
|
8 1 1 1 1
|
|
0.2698917716 1.0000000000
|
|
9 1 1 1 1
|
|
0.3686709798 1.0000000000
|
|
10 1 1 1 1
|
|
0.5047838144 1.0000000000
|
|
11 1 1 1 1
|
|
0.6917491901 1.0000000000
|
|
12 1 1 1 1
|
|
0.9481769391 1.0000000000
|
|
13 1 1 1 1
|
|
1.3001518099 1.0000000000
|
|
14 1 1 1 1
|
|
1.7831241574 1.0000000000
|
|
15 1 1 1 1
|
|
2.4452162356 1.0000000000
|
|
16 2 2 1 1
|
|
0.2469080584 1.0000000000
|
|
17 2 2 1 1
|
|
0.5224614715 1.0000000000
|
|
18 2 2 1 1
|
|
1.0985112218 1.0000000000
|
|
19 2 2 1 1
|
|
1.9446085070 1.0000000000
|
|
20 3 3 1 1
|
|
0.2276136627 1.0000000000
|
|
21 3 3 1 1
|
|
0.5251917547 1.0000000000
|
|
22 3 3 1 1
|
|
0.9905019137 1.0000000000
|
|
23 4 4 1 1
|
|
0.3449535112 1.0000000000
|
|
24 4 4 1 1
|
|
0.7233868141 1.0000000000
|
|
25 4 4 1 1
|
|
2.2901718306 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.5e-02
|
|
Br RI_20_2_2_1_1_0_0_0_1.5e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.3069980715 1.0000000000
|
|
2 0 0 1 1
|
|
0.3695375712 1.0000000000
|
|
3 1 1 1 1
|
|
0.3589988432 1.0000000000
|
|
4 1 1 1 1
|
|
0.5486140496 1.0000000000
|
|
5 2 2 1 1
|
|
0.8615483381 1.0000000000
|
|
6 3 3 1 1
|
|
0.6977184741 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 4.6e-03
|
|
Br RI_26_3_2_2_1_0_0_0_4.6e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.3751730384 1.0000000000
|
|
2 0 0 1 1
|
|
0.5572124877 1.0000000000
|
|
3 0 0 1 1
|
|
1.6113512382 1.0000000000
|
|
4 1 1 1 1
|
|
0.3634794239 1.0000000000
|
|
5 1 1 1 1
|
|
0.6017938877 1.0000000000
|
|
6 2 2 1 1
|
|
0.4525448201 1.0000000000
|
|
7 2 2 1 1
|
|
0.8524985709 1.0000000000
|
|
8 3 3 1 1
|
|
0.7205644602 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.3e-03
|
|
Br RI_30_4_3_2_1_0_0_0_2.3e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.3678514955 1.0000000000
|
|
2 0 0 1 1
|
|
0.6115338285 1.0000000000
|
|
3 0 0 1 1
|
|
1.1128914335 1.0000000000
|
|
4 0 0 1 1
|
|
2.4460802316 1.0000000000
|
|
5 1 1 1 1
|
|
0.4383443575 1.0000000000
|
|
6 1 1 1 1
|
|
0.6505293239 1.0000000000
|
|
7 1 1 1 1
|
|
0.8760973273 1.0000000000
|
|
8 2 2 1 1
|
|
0.5031847173 1.0000000000
|
|
9 2 2 1 1
|
|
0.7573411557 1.0000000000
|
|
10 3 3 1 1
|
|
0.7826889460 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Br RI_36_3_3_2_2_0_0_0_1.1e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.4042297130 1.0000000000
|
|
2 0 0 1 1
|
|
0.6297100070 1.0000000000
|
|
3 0 0 1 1
|
|
1.1650783283 1.0000000000
|
|
4 1 1 1 1
|
|
0.3237466535 1.0000000000
|
|
5 1 1 1 1
|
|
0.6515101750 1.0000000000
|
|
6 1 1 1 1
|
|
0.7743862938 1.0000000000
|
|
7 2 2 1 1
|
|
0.4127554581 1.0000000000
|
|
8 2 2 1 1
|
|
0.8083551849 1.0000000000
|
|
9 3 3 1 1
|
|
0.3143464092 1.0000000000
|
|
10 3 3 1 1
|
|
0.8383027420 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.5e-04
|
|
Br RI_41_3_3_3_2_0_0_0_3.5e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.3771273776 1.0000000000
|
|
2 0 0 1 1
|
|
0.8892091271 1.0000000000
|
|
3 0 0 1 1
|
|
1.7431847902 1.0000000000
|
|
4 1 1 1 1
|
|
0.3057168479 1.0000000000
|
|
5 1 1 1 1
|
|
0.5912276284 1.0000000000
|
|
6 1 1 1 1
|
|
0.8324996501 1.0000000000
|
|
7 2 2 1 1
|
|
0.2854672452 1.0000000000
|
|
8 2 2 1 1
|
|
0.5495564808 1.0000000000
|
|
9 2 2 1 1
|
|
0.9931330650 1.0000000000
|
|
10 3 3 1 1
|
|
0.3110793638 1.0000000000
|
|
11 3 3 1 1
|
|
0.8789305526 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.1e-04
|
|
Br RI_50_3_3_3_2_1_0_0_1.1e-04
|
|
12
|
|
1 0 0 1 1
|
|
0.3432902108 1.0000000000
|
|
2 0 0 1 1
|
|
0.9041795563 1.0000000000
|
|
3 0 0 1 1
|
|
1.9193010781 1.0000000000
|
|
4 1 1 1 1
|
|
0.3311131781 1.0000000000
|
|
5 1 1 1 1
|
|
0.6206061368 1.0000000000
|
|
6 1 1 1 1
|
|
1.0401464528 1.0000000000
|
|
7 2 2 1 1
|
|
0.3132699344 1.0000000000
|
|
8 2 2 1 1
|
|
0.6083557011 1.0000000000
|
|
9 2 2 1 1
|
|
1.1087190382 1.0000000000
|
|
10 3 3 1 1
|
|
0.3689466697 1.0000000000
|
|
11 3 3 1 1
|
|
0.7996332781 1.0000000000
|
|
12 4 4 1 1
|
|
0.6078828335 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.8e-05
|
|
Br RI_53_3_4_3_2_1_0_0_3.8e-05
|
|
13
|
|
1 0 0 1 1
|
|
0.4785815191 1.0000000000
|
|
2 0 0 1 1
|
|
0.9034082679 1.0000000000
|
|
3 0 0 1 1
|
|
1.3428398156 1.0000000000
|
|
4 1 1 1 1
|
|
0.2472656726 1.0000000000
|
|
5 1 1 1 1
|
|
0.6115604251 1.0000000000
|
|
6 1 1 1 1
|
|
1.0532757731 1.0000000000
|
|
7 1 1 1 1
|
|
2.1134282069 1.0000000000
|
|
8 2 2 1 1
|
|
0.2905522673 1.0000000000
|
|
9 2 2 1 1
|
|
0.6855419010 1.0000000000
|
|
10 2 2 1 1
|
|
0.8359920774 1.0000000000
|
|
11 3 3 1 1
|
|
0.3869970410 1.0000000000
|
|
12 3 3 1 1
|
|
0.9040872966 1.0000000000
|
|
13 4 4 1 1
|
|
0.6021037468 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.6e-05
|
|
Br RI_64_5_4_3_2_2_0_0_1.6e-05
|
|
16
|
|
1 0 0 1 1
|
|
0.2449745184 1.0000000000
|
|
2 0 0 1 1
|
|
0.4446188019 1.0000000000
|
|
3 0 0 1 1
|
|
0.8578411050 1.0000000000
|
|
4 0 0 1 1
|
|
1.5786167423 1.0000000000
|
|
5 0 0 1 1
|
|
2.8362112109 1.0000000000
|
|
6 1 1 1 1
|
|
0.2491985179 1.0000000000
|
|
7 1 1 1 1
|
|
0.6624932991 1.0000000000
|
|
8 1 1 1 1
|
|
1.0329805695 1.0000000000
|
|
9 1 1 1 1
|
|
2.1610751805 1.0000000000
|
|
10 2 2 1 1
|
|
0.3247449920 1.0000000000
|
|
11 2 2 1 1
|
|
0.5856399535 1.0000000000
|
|
12 2 2 1 1
|
|
0.9837353050 1.0000000000
|
|
13 3 3 1 1
|
|
0.3537319210 1.0000000000
|
|
14 3 3 1 1
|
|
0.9060497295 1.0000000000
|
|
15 4 4 1 1
|
|
0.3940213877 1.0000000000
|
|
16 4 4 1 1
|
|
0.9044920899 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 7.7e-06
|
|
Br RI_71_4_5_4_2_2_0_0_7.7e-06
|
|
17
|
|
1 0 0 1 1
|
|
0.3714831821 1.0000000000
|
|
2 0 0 1 1
|
|
0.8107531779 1.0000000000
|
|
3 0 0 1 1
|
|
1.4576488896 1.0000000000
|
|
4 0 0 1 1
|
|
2.0622241280 1.0000000000
|
|
5 1 1 1 1
|
|
0.2378785231 1.0000000000
|
|
6 1 1 1 1
|
|
0.4328975073 1.0000000000
|
|
7 1 1 1 1
|
|
0.8001265897 1.0000000000
|
|
8 1 1 1 1
|
|
1.4076130087 1.0000000000
|
|
9 1 1 1 1
|
|
2.5596879943 1.0000000000
|
|
10 2 2 1 1
|
|
0.3048179566 1.0000000000
|
|
11 2 2 1 1
|
|
0.6144344576 1.0000000000
|
|
12 2 2 1 1
|
|
1.2180778584 1.0000000000
|
|
13 2 2 1 1
|
|
2.5730736141 1.0000000000
|
|
14 3 3 1 1
|
|
0.3557233860 1.0000000000
|
|
15 3 3 1 1
|
|
0.9093161323 1.0000000000
|
|
16 4 4 1 1
|
|
0.3767830684 1.0000000000
|
|
17 4 4 1 1
|
|
0.8499415975 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.3e-06
|
|
Br RI_78_4_5_4_3_2_0_0_3.3e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.3553697130 1.0000000000
|
|
2 0 0 1 1
|
|
0.7329002324 1.0000000000
|
|
3 0 0 1 1
|
|
1.1402417772 1.0000000000
|
|
4 0 0 1 1
|
|
1.6170812777 1.0000000000
|
|
5 1 1 1 1
|
|
0.2299616988 1.0000000000
|
|
6 1 1 1 1
|
|
0.4717144772 1.0000000000
|
|
7 1 1 1 1
|
|
0.8013475588 1.0000000000
|
|
8 1 1 1 1
|
|
1.3696073833 1.0000000000
|
|
9 1 1 1 1
|
|
2.4776197174 1.0000000000
|
|
10 2 2 1 1
|
|
0.2890399292 1.0000000000
|
|
11 2 2 1 1
|
|
0.6399547839 1.0000000000
|
|
12 2 2 1 1
|
|
1.1287940162 1.0000000000
|
|
13 2 2 1 1
|
|
2.4929314558 1.0000000000
|
|
14 3 3 1 1
|
|
0.3335337639 1.0000000000
|
|
15 3 3 1 1
|
|
0.7631465433 1.0000000000
|
|
16 3 3 1 1
|
|
1.1749023699 1.0000000000
|
|
17 4 4 1 1
|
|
0.3612347061 1.0000000000
|
|
18 4 4 1 1
|
|
0.9342604837 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.1e-06
|
|
Br RI_79_5_5_4_3_2_0_0_1.1e-06
|
|
19
|
|
1 0 0 1 1
|
|
0.2778720778 1.0000000000
|
|
2 0 0 1 1
|
|
0.5192787440 1.0000000000
|
|
3 0 0 1 1
|
|
0.9402875233 1.0000000000
|
|
4 0 0 1 1
|
|
1.6577115782 1.0000000000
|
|
5 0 0 1 1
|
|
2.9075320223 1.0000000000
|
|
6 1 1 1 1
|
|
0.2198002829 1.0000000000
|
|
7 1 1 1 1
|
|
0.3966752975 1.0000000000
|
|
8 1 1 1 1
|
|
0.7168269048 1.0000000000
|
|
9 1 1 1 1
|
|
1.3004646508 1.0000000000
|
|
10 1 1 1 1
|
|
2.3564820784 1.0000000000
|
|
11 2 2 1 1
|
|
0.2654831905 1.0000000000
|
|
12 2 2 1 1
|
|
0.6682790132 1.0000000000
|
|
13 2 2 1 1
|
|
1.1790576367 1.0000000000
|
|
14 2 2 1 1
|
|
2.4804569997 1.0000000000
|
|
15 3 3 1 1
|
|
0.3033313505 1.0000000000
|
|
16 3 3 1 1
|
|
0.8528100487 1.0000000000
|
|
17 3 3 1 1
|
|
1.0701300287 1.0000000000
|
|
18 4 4 1 1
|
|
0.3373040486 1.0000000000
|
|
19 4 4 1 1
|
|
0.9323541974 1.0000000000
|
|
|
|
# RI basis set for Br, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 5.6e-07
|
|
Br RI_91_5_5_5_4_2_0_0_5.6e-07
|
|
21
|
|
1 0 0 1 1
|
|
0.2772692454 1.0000000000
|
|
2 0 0 1 1
|
|
0.5239862573 1.0000000000
|
|
3 0 0 1 1
|
|
0.9648543049 1.0000000000
|
|
4 0 0 1 1
|
|
1.6907164288 1.0000000000
|
|
5 0 0 1 1
|
|
2.9236579883 1.0000000000
|
|
6 1 1 1 1
|
|
0.1885259390 1.0000000000
|
|
7 1 1 1 1
|
|
0.3882121744 1.0000000000
|
|
8 1 1 1 1
|
|
0.7877311047 1.0000000000
|
|
9 1 1 1 1
|
|
1.2147802593 1.0000000000
|
|
10 1 1 1 1
|
|
1.9793685946 1.0000000000
|
|
11 2 2 1 1
|
|
0.2359261220 1.0000000000
|
|
12 2 2 1 1
|
|
0.4463990666 1.0000000000
|
|
13 2 2 1 1
|
|
0.7636194960 1.0000000000
|
|
14 2 2 1 1
|
|
1.3312928097 1.0000000000
|
|
15 2 2 1 1
|
|
2.4329250002 1.0000000000
|
|
16 3 3 1 1
|
|
0.2891247959 1.0000000000
|
|
17 3 3 1 1
|
|
0.6704165431 1.0000000000
|
|
18 3 3 1 1
|
|
1.2610786094 1.0000000000
|
|
19 3 3 1 1
|
|
2.6273985920 1.0000000000
|
|
20 4 4 1 1
|
|
0.3399244524 1.0000000000
|
|
21 4 4 1 1
|
|
0.8823697933 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.5e-02
|
|
Kr RI_20_5_1_1_1_0_0_0_1.5e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.5122704898 1.0000000000
|
|
2 0 0 1 1
|
|
0.8151439910 1.0000000000
|
|
3 0 0 1 1
|
|
1.2973216274 1.0000000000
|
|
4 0 0 1 1
|
|
2.0652732202 1.0000000000
|
|
5 0 0 1 1
|
|
3.2881690147 1.0000000000
|
|
6 1 1 1 1
|
|
1.1231054536 1.0000000000
|
|
7 2 2 1 1
|
|
1.4091177118 1.0000000000
|
|
8 3 3 1 1
|
|
1.8498400691 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 2.8e-03
|
|
Kr RI_21_3_2_1_1_0_0_0_2.8e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.2385852732 1.0000000000
|
|
2 0 0 1 1
|
|
0.8349366214 1.0000000000
|
|
3 0 0 1 1
|
|
2.2060252180 1.0000000000
|
|
4 1 1 1 1
|
|
0.2271858556 1.0000000000
|
|
5 1 1 1 1
|
|
0.7736225940 1.0000000000
|
|
6 2 2 1 1
|
|
1.3912436198 1.0000000000
|
|
7 3 3 1 1
|
|
1.4221259366 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 8.7e-05
|
|
Kr RI_26_3_2_2_1_0_0_0_8.7e-05
|
|
8
|
|
1 0 0 1 1
|
|
0.1790218175 1.0000000000
|
|
2 0 0 1 1
|
|
0.5494722514 1.0000000000
|
|
3 0 0 1 1
|
|
2.2116930541 1.0000000000
|
|
4 1 1 1 1
|
|
0.2540792999 1.0000000000
|
|
5 1 1 1 1
|
|
0.7066094244 1.0000000000
|
|
6 2 2 1 1
|
|
0.1992877897 1.0000000000
|
|
7 2 2 1 1
|
|
1.0760323768 1.0000000000
|
|
8 3 3 1 1
|
|
1.3511772473 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.1e-05
|
|
Kr RI_33_3_2_2_2_0_0_0_3.1e-05
|
|
9
|
|
1 0 0 1 1
|
|
0.1809494181 1.0000000000
|
|
2 0 0 1 1
|
|
0.5091520128 1.0000000000
|
|
3 0 0 1 1
|
|
2.2029315514 1.0000000000
|
|
4 1 1 1 1
|
|
0.2454960583 1.0000000000
|
|
5 1 1 1 1
|
|
0.6513518461 1.0000000000
|
|
6 2 2 1 1
|
|
0.1857705150 1.0000000000
|
|
7 2 2 1 1
|
|
1.0951600294 1.0000000000
|
|
8 3 3 1 1
|
|
0.1715326701 1.0000000000
|
|
9 3 3 1 1
|
|
1.2694072859 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 9.2e-06
|
|
Kr RI_37_4_3_2_2_0_0_0_9.2e-06
|
|
11
|
|
1 0 0 1 1
|
|
0.2032513113 1.0000000000
|
|
2 0 0 1 1
|
|
0.4823401560 1.0000000000
|
|
3 0 0 1 1
|
|
1.2485552212 1.0000000000
|
|
4 0 0 1 1
|
|
2.9460880492 1.0000000000
|
|
5 1 1 1 1
|
|
0.2241739609 1.0000000000
|
|
6 1 1 1 1
|
|
0.7521528655 1.0000000000
|
|
7 1 1 1 1
|
|
2.6853965943 1.0000000000
|
|
8 2 2 1 1
|
|
0.2033776560 1.0000000000
|
|
9 2 2 1 1
|
|
1.0697262096 1.0000000000
|
|
10 3 3 1 1
|
|
0.1933820802 1.0000000000
|
|
11 3 3 1 1
|
|
1.2599944345 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 4.5e-06
|
|
Kr RI_44_3_4_3_2_0_0_0_4.5e-06
|
|
12
|
|
1 0 0 1 1
|
|
0.2082093171 1.0000000000
|
|
2 0 0 1 1
|
|
0.5160608919 1.0000000000
|
|
3 0 0 1 1
|
|
1.6363971057 1.0000000000
|
|
4 1 1 1 1
|
|
0.2491446084 1.0000000000
|
|
5 1 1 1 1
|
|
0.5337145798 1.0000000000
|
|
6 1 1 1 1
|
|
1.1982482312 1.0000000000
|
|
7 1 1 1 1
|
|
2.7135941534 1.0000000000
|
|
8 2 2 1 1
|
|
0.2007453887 1.0000000000
|
|
9 2 2 1 1
|
|
1.1863923732 1.0000000000
|
|
10 2 2 1 1
|
|
2.5164506220 1.0000000000
|
|
11 3 3 1 1
|
|
0.1879836043 1.0000000000
|
|
12 3 3 1 1
|
|
1.2722710777 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.1e-06
|
|
Kr RI_52_4_4_3_3_0_0_0_1.1e-06
|
|
14
|
|
1 0 0 1 1
|
|
0.2075598034 1.0000000000
|
|
2 0 0 1 1
|
|
0.5172927467 1.0000000000
|
|
3 0 0 1 1
|
|
1.2392656381 1.0000000000
|
|
4 0 0 1 1
|
|
2.8530624954 1.0000000000
|
|
5 1 1 1 1
|
|
0.2612263309 1.0000000000
|
|
6 1 1 1 1
|
|
0.4289515354 1.0000000000
|
|
7 1 1 1 1
|
|
1.2433985229 1.0000000000
|
|
8 1 1 1 1
|
|
2.9609231691 1.0000000000
|
|
9 2 2 1 1
|
|
0.2149718776 1.0000000000
|
|
10 2 2 1 1
|
|
1.1474569252 1.0000000000
|
|
11 2 2 1 1
|
|
2.4191370798 1.0000000000
|
|
12 3 3 1 1
|
|
0.2077472928 1.0000000000
|
|
13 3 3 1 1
|
|
1.0436057066 1.0000000000
|
|
14 3 3 1 1
|
|
2.0609336204 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 2.6e-07
|
|
Kr RI_55_4_5_3_3_0_0_0_2.6e-07
|
|
15
|
|
1 0 0 1 1
|
|
0.2049512237 1.0000000000
|
|
2 0 0 1 1
|
|
0.5397566956 1.0000000000
|
|
3 0 0 1 1
|
|
1.2164717295 1.0000000000
|
|
4 0 0 1 1
|
|
2.7554055954 1.0000000000
|
|
5 1 1 1 1
|
|
0.2024767792 1.0000000000
|
|
6 1 1 1 1
|
|
0.3851120211 1.0000000000
|
|
7 1 1 1 1
|
|
0.7326464502 1.0000000000
|
|
8 1 1 1 1
|
|
1.3944400705 1.0000000000
|
|
9 1 1 1 1
|
|
2.6536825776 1.0000000000
|
|
10 2 2 1 1
|
|
0.2151706664 1.0000000000
|
|
11 2 2 1 1
|
|
1.1113658250 1.0000000000
|
|
12 2 2 1 1
|
|
1.8475757101 1.0000000000
|
|
13 3 3 1 1
|
|
0.2319359412 1.0000000000
|
|
14 3 3 1 1
|
|
0.7653203119 1.0000000000
|
|
15 3 3 1 1
|
|
1.7852588941 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 8.5e-08
|
|
Kr RI_62_6_5_4_3_0_0_0_8.5e-08
|
|
18
|
|
1 0 0 1 1
|
|
0.2460638209 1.0000000000
|
|
2 0 0 1 1
|
|
0.4195029121 1.0000000000
|
|
3 0 0 1 1
|
|
0.6963950563 1.0000000000
|
|
4 0 0 1 1
|
|
1.1279519223 1.0000000000
|
|
5 0 0 1 1
|
|
1.8226646512 1.0000000000
|
|
6 0 0 1 1
|
|
2.9532139525 1.0000000000
|
|
7 1 1 1 1
|
|
0.2109202487 1.0000000000
|
|
8 1 1 1 1
|
|
0.4185722801 1.0000000000
|
|
9 1 1 1 1
|
|
0.8949073044 1.0000000000
|
|
10 1 1 1 1
|
|
1.5478329013 1.0000000000
|
|
11 1 1 1 1
|
|
2.7833497150 1.0000000000
|
|
12 2 2 1 1
|
|
0.2839920796 1.0000000000
|
|
13 2 2 1 1
|
|
0.6048757046 1.0000000000
|
|
14 2 2 1 1
|
|
1.4109082199 1.0000000000
|
|
15 2 2 1 1
|
|
2.9758703213 1.0000000000
|
|
16 3 3 1 1
|
|
0.2074518244 1.0000000000
|
|
17 3 3 1 1
|
|
0.8918684118 1.0000000000
|
|
18 3 3 1 1
|
|
1.9445528098 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 4.0e-08
|
|
Kr RI_72_6_6_4_4_0_0_0_4.0e-08
|
|
20
|
|
1 0 0 1 1
|
|
0.2357710654 1.0000000000
|
|
2 0 0 1 1
|
|
0.4107827602 1.0000000000
|
|
3 0 0 1 1
|
|
0.6926275005 1.0000000000
|
|
4 0 0 1 1
|
|
1.1220039810 1.0000000000
|
|
5 0 0 1 1
|
|
1.8126622638 1.0000000000
|
|
6 0 0 1 1
|
|
2.9428068826 1.0000000000
|
|
7 1 1 1 1
|
|
0.2500118816 1.0000000000
|
|
8 1 1 1 1
|
|
0.4226422110 1.0000000000
|
|
9 1 1 1 1
|
|
0.6985078959 1.0000000000
|
|
10 1 1 1 1
|
|
1.1278121398 1.0000000000
|
|
11 1 1 1 1
|
|
1.8339604818 1.0000000000
|
|
12 1 1 1 1
|
|
2.9744111913 1.0000000000
|
|
13 2 2 1 1
|
|
0.2779066945 1.0000000000
|
|
14 2 2 1 1
|
|
0.6023569418 1.0000000000
|
|
15 2 2 1 1
|
|
1.4883112696 1.0000000000
|
|
16 2 2 1 1
|
|
2.9790321195 1.0000000000
|
|
17 3 3 1 1
|
|
0.2707684140 1.0000000000
|
|
18 3 3 1 1
|
|
0.5819936310 1.0000000000
|
|
19 3 3 1 1
|
|
1.5586710691 1.0000000000
|
|
20 3 3 1 1
|
|
2.7993994238 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.9e-08
|
|
Kr RI_88_7_7_5_5_0_0_0_1.9e-08
|
|
24
|
|
1 0 0 1 1
|
|
0.2575581356 1.0000000000
|
|
2 0 0 1 1
|
|
0.3948821449 1.0000000000
|
|
3 0 0 1 1
|
|
0.5958120876 1.0000000000
|
|
4 0 0 1 1
|
|
0.8910921578 1.0000000000
|
|
5 0 0 1 1
|
|
1.3322183051 1.0000000000
|
|
6 0 0 1 1
|
|
1.9913525458 1.0000000000
|
|
7 0 0 1 1
|
|
2.9719277430 1.0000000000
|
|
8 1 1 1 1
|
|
0.2642141249 1.0000000000
|
|
9 1 1 1 1
|
|
0.3998652117 1.0000000000
|
|
10 1 1 1 1
|
|
0.6000304357 1.0000000000
|
|
11 1 1 1 1
|
|
0.8954633483 1.0000000000
|
|
12 1 1 1 1
|
|
1.3380985402 1.0000000000
|
|
13 1 1 1 1
|
|
1.9948589701 1.0000000000
|
|
14 1 1 1 1
|
|
2.9682375777 1.0000000000
|
|
15 2 2 1 1
|
|
0.2702845247 1.0000000000
|
|
16 2 2 1 1
|
|
0.4953022804 1.0000000000
|
|
17 2 2 1 1
|
|
0.9006876897 1.0000000000
|
|
18 2 2 1 1
|
|
1.6572010166 1.0000000000
|
|
19 2 2 1 1
|
|
2.9886061265 1.0000000000
|
|
20 3 3 1 1
|
|
0.2723991007 1.0000000000
|
|
21 3 3 1 1
|
|
0.4942856606 1.0000000000
|
|
22 3 3 1 1
|
|
0.8981020769 1.0000000000
|
|
23 3 3 1 1
|
|
1.6379760431 1.0000000000
|
|
24 3 3 1 1
|
|
2.9747022832 1.0000000000
|
|
|
|
# RI basis set for Kr, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 5.6e-09
|
|
Kr RI_97_7_7_5_5_1_0_0_5.6e-09
|
|
25
|
|
1 0 0 1 1
|
|
0.2233789457 1.0000000000
|
|
2 0 0 1 1
|
|
0.3434204279 1.0000000000
|
|
3 0 0 1 1
|
|
0.5279709324 1.0000000000
|
|
4 0 0 1 1
|
|
0.8116969256 1.0000000000
|
|
5 0 0 1 1
|
|
1.2478942658 1.0000000000
|
|
6 0 0 1 1
|
|
1.9184994416 1.0000000000
|
|
7 0 0 1 1
|
|
2.9494807440 1.0000000000
|
|
8 1 1 1 1
|
|
0.2261066752 1.0000000000
|
|
9 1 1 1 1
|
|
0.3590467416 1.0000000000
|
|
10 1 1 1 1
|
|
0.5715875331 1.0000000000
|
|
11 1 1 1 1
|
|
0.8648865000 1.0000000000
|
|
12 1 1 1 1
|
|
1.3293005899 1.0000000000
|
|
13 1 1 1 1
|
|
1.9879720151 1.0000000000
|
|
14 1 1 1 1
|
|
2.9065265081 1.0000000000
|
|
15 2 2 1 1
|
|
0.2589372201 1.0000000000
|
|
16 2 2 1 1
|
|
0.5116582817 1.0000000000
|
|
17 2 2 1 1
|
|
0.9249650167 1.0000000000
|
|
18 2 2 1 1
|
|
1.8692704318 1.0000000000
|
|
19 2 2 1 1
|
|
3.1414802500 1.0000000000
|
|
20 3 3 1 1
|
|
0.2832520003 1.0000000000
|
|
21 3 3 1 1
|
|
0.4999767596 1.0000000000
|
|
22 3 3 1 1
|
|
0.8951597589 1.0000000000
|
|
23 3 3 1 1
|
|
1.6743646239 1.0000000000
|
|
24 3 3 1 1
|
|
2.9815569211 1.0000000000
|
|
25 4 4 1 1
|
|
1.6227168346 1.0000000000
|
|
|
|
# RI basis set for Rb, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
Rb RI_20_2_2_1_1_0_0_0_1.1e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.1772099486 1.0000000000
|
|
2 0 0 1 1
|
|
0.7730804434 1.0000000000
|
|
3 1 1 1 1
|
|
0.3760879418 1.0000000000
|
|
4 1 1 1 1
|
|
0.6826747835 1.0000000000
|
|
5 2 2 1 1
|
|
0.9713805625 1.0000000000
|
|
6 3 3 1 1
|
|
0.7040603958 1.0000000000
|
|
|
|
# RI basis set for Rb, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.2e-03
|
|
Rb RI_26_3_2_2_1_0_0_0_1.2e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.2969277764 1.0000000000
|
|
2 0 0 1 1
|
|
0.9104984898 1.0000000000
|
|
3 0 0 1 1
|
|
3.1802506765 1.0000000000
|
|
4 1 1 1 1
|
|
0.4971559895 1.0000000000
|
|
5 1 1 1 1
|
|
0.6971004554 1.0000000000
|
|
6 2 2 1 1
|
|
0.4854090428 1.0000000000
|
|
7 2 2 1 1
|
|
1.0919500200 1.0000000000
|
|
8 3 3 1 1
|
|
0.6865210386 1.0000000000
|
|
|
|
# RI basis set for Rb, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 5.7e-04
|
|
Rb RI_36_3_3_2_2_0_0_0_5.7e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.2201056796 1.0000000000
|
|
2 0 0 1 1
|
|
1.0472505299 1.0000000000
|
|
3 0 0 1 1
|
|
4.8679812217 1.0000000000
|
|
4 1 1 1 1
|
|
0.4397440327 1.0000000000
|
|
5 1 1 1 1
|
|
1.0060265127 1.0000000000
|
|
6 1 1 1 1
|
|
2.4327676147 1.0000000000
|
|
7 2 2 1 1
|
|
0.5179072281 1.0000000000
|
|
8 2 2 1 1
|
|
1.1132790587 1.0000000000
|
|
9 3 3 1 1
|
|
0.1380288561 1.0000000000
|
|
10 3 3 1 1
|
|
0.7559320640 1.0000000000
|
|
|
|
# RI basis set for Rb, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.7e-04
|
|
Rb RI_37_3_4_3_1_0_0_0_1.7e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.2785122388 1.0000000000
|
|
2 0 0 1 1
|
|
0.9462224926 1.0000000000
|
|
3 0 0 1 1
|
|
3.0733430671 1.0000000000
|
|
4 1 1 1 1
|
|
0.1400174969 1.0000000000
|
|
5 1 1 1 1
|
|
0.5144182829 1.0000000000
|
|
6 1 1 1 1
|
|
0.9120212254 1.0000000000
|
|
7 1 1 1 1
|
|
6.1116958893 1.0000000000
|
|
8 2 2 1 1
|
|
0.1830372482 1.0000000000
|
|
9 2 2 1 1
|
|
0.5157730477 1.0000000000
|
|
10 2 2 1 1
|
|
1.1852945928 1.0000000000
|
|
11 3 3 1 1
|
|
0.7387748933 1.0000000000
|
|
|
|
# RI basis set for Rb, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 7.6e-06
|
|
Rb RI_60_6_6_3_3_0_0_0_7.6e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.0860613800 1.0000000000
|
|
2 0 0 1 1
|
|
0.2557014126 1.0000000000
|
|
3 0 0 1 1
|
|
0.5044317008 1.0000000000
|
|
4 0 0 1 1
|
|
0.9235798043 1.0000000000
|
|
5 0 0 1 1
|
|
2.5614679843 1.0000000000
|
|
6 0 0 1 1
|
|
7.8219319832 1.0000000000
|
|
7 1 1 1 1
|
|
0.0724905599 1.0000000000
|
|
8 1 1 1 1
|
|
0.1941395356 1.0000000000
|
|
9 1 1 1 1
|
|
0.5408054070 1.0000000000
|
|
10 1 1 1 1
|
|
1.2299087425 1.0000000000
|
|
11 1 1 1 1
|
|
3.6928351325 1.0000000000
|
|
12 1 1 1 1
|
|
11.3141956716 1.0000000000
|
|
13 2 2 1 1
|
|
0.2347393182 1.0000000000
|
|
14 2 2 1 1
|
|
0.6600751896 1.0000000000
|
|
15 2 2 1 1
|
|
1.1134868143 1.0000000000
|
|
16 3 3 1 1
|
|
0.1239647398 1.0000000000
|
|
17 3 3 1 1
|
|
0.7907515533 1.0000000000
|
|
18 3 3 1 1
|
|
10.7567037489 1.0000000000
|
|
|
|
# RI basis set for Rb, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 3.0e-06
|
|
Rb RI_72_7_8_4_3_0_0_0_3.0e-06
|
|
22
|
|
1 0 0 1 1
|
|
0.0735465927 1.0000000000
|
|
2 0 0 1 1
|
|
0.1774923386 1.0000000000
|
|
3 0 0 1 1
|
|
0.4465397141 1.0000000000
|
|
4 0 0 1 1
|
|
1.0265661453 1.0000000000
|
|
5 0 0 1 1
|
|
2.2226923776 1.0000000000
|
|
6 0 0 1 1
|
|
5.0091118062 1.0000000000
|
|
7 0 0 1 1
|
|
11.6753464873 1.0000000000
|
|
8 1 1 1 1
|
|
0.0740340026 1.0000000000
|
|
9 1 1 1 1
|
|
0.1545161361 1.0000000000
|
|
10 1 1 1 1
|
|
0.3212295846 1.0000000000
|
|
11 1 1 1 1
|
|
0.6095495083 1.0000000000
|
|
12 1 1 1 1
|
|
1.3251487067 1.0000000000
|
|
13 1 1 1 1
|
|
2.7831114173 1.0000000000
|
|
14 1 1 1 1
|
|
5.7465603844 1.0000000000
|
|
15 1 1 1 1
|
|
11.8478408963 1.0000000000
|
|
16 2 2 1 1
|
|
0.1823250301 1.0000000000
|
|
17 2 2 1 1
|
|
0.5568599901 1.0000000000
|
|
18 2 2 1 1
|
|
1.0035669338 1.0000000000
|
|
19 2 2 1 1
|
|
3.2148152153 1.0000000000
|
|
20 3 3 1 1
|
|
0.1867237585 1.0000000000
|
|
21 3 3 1 1
|
|
0.8345707163 1.0000000000
|
|
22 3 3 1 1
|
|
9.7310097956 1.0000000000
|
|
|
|
# RI basis set for Rb, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 5.4e-07
|
|
Rb RI_78_6_7_6_3_0_0_0_5.4e-07
|
|
22
|
|
1 0 0 1 1
|
|
0.0848291595 1.0000000000
|
|
2 0 0 1 1
|
|
0.2486891172 1.0000000000
|
|
3 0 0 1 1
|
|
0.5522371691 1.0000000000
|
|
4 0 0 1 1
|
|
0.9620338481 1.0000000000
|
|
5 0 0 1 1
|
|
2.6585141523 1.0000000000
|
|
6 0 0 1 1
|
|
7.7045567826 1.0000000000
|
|
7 1 1 1 1
|
|
0.0701645972 1.0000000000
|
|
8 1 1 1 1
|
|
0.1788827454 1.0000000000
|
|
9 1 1 1 1
|
|
0.5144077514 1.0000000000
|
|
10 1 1 1 1
|
|
0.9451563811 1.0000000000
|
|
11 1 1 1 1
|
|
1.8883081380 1.0000000000
|
|
12 1 1 1 1
|
|
4.5734262609 1.0000000000
|
|
13 1 1 1 1
|
|
11.3720241632 1.0000000000
|
|
14 2 2 1 1
|
|
0.0711620006 1.0000000000
|
|
15 2 2 1 1
|
|
0.2197944979 1.0000000000
|
|
16 2 2 1 1
|
|
0.6160368067 1.0000000000
|
|
17 2 2 1 1
|
|
1.3157904917 1.0000000000
|
|
18 2 2 1 1
|
|
4.1038446601 1.0000000000
|
|
19 2 2 1 1
|
|
11.7052007867 1.0000000000
|
|
20 3 3 1 1
|
|
0.2568545236 1.0000000000
|
|
21 3 3 1 1
|
|
0.8781275122 1.0000000000
|
|
22 3 3 1 1
|
|
8.4353232074 1.0000000000
|
|
|
|
# RI basis set for Sr, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 1.4e-02
|
|
Sr RI_33_6_2_1_1_1_0_0_1.4e-02
|
|
11
|
|
1 0 0 1 1
|
|
0.1222542478 1.0000000000
|
|
2 0 0 1 1
|
|
0.2876946956 1.0000000000
|
|
3 0 0 1 1
|
|
0.7155476794 1.0000000000
|
|
4 0 0 1 1
|
|
1.9079259021 1.0000000000
|
|
5 0 0 1 1
|
|
4.8742737511 1.0000000000
|
|
6 0 0 1 1
|
|
12.1561421809 1.0000000000
|
|
7 1 1 1 1
|
|
0.1316141085 1.0000000000
|
|
8 1 1 1 1
|
|
0.5936163728 1.0000000000
|
|
9 2 2 1 1
|
|
1.3846530460 1.0000000000
|
|
10 3 3 1 1
|
|
0.7051408354 1.0000000000
|
|
11 4 4 1 1
|
|
0.2105081190 1.0000000000
|
|
|
|
# RI basis set for Sr, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 1.2e-03
|
|
Sr RI_35_4_3_3_1_0_0_0_1.2e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.2980070046 1.0000000000
|
|
2 0 0 1 1
|
|
0.5709336078 1.0000000000
|
|
3 0 0 1 1
|
|
1.2280961324 1.0000000000
|
|
4 0 0 1 1
|
|
2.8757387449 1.0000000000
|
|
5 1 1 1 1
|
|
0.1240466503 1.0000000000
|
|
6 1 1 1 1
|
|
0.3753258018 1.0000000000
|
|
7 1 1 1 1
|
|
0.8441210670 1.0000000000
|
|
8 2 2 1 1
|
|
0.1280754433 1.0000000000
|
|
9 2 2 1 1
|
|
0.4116168036 1.0000000000
|
|
10 2 2 1 1
|
|
1.1686954666 1.0000000000
|
|
11 3 3 1 1
|
|
0.9410198932 1.0000000000
|
|
|
|
# RI basis set for Sr, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 3.1e-06
|
|
Sr RI_69_7_7_4_3_0_0_0_3.1e-06
|
|
21
|
|
1 0 0 1 1
|
|
0.1190382086 1.0000000000
|
|
2 0 0 1 1
|
|
0.2573295155 1.0000000000
|
|
3 0 0 1 1
|
|
0.5607023714 1.0000000000
|
|
4 0 0 1 1
|
|
1.2183110225 1.0000000000
|
|
5 0 0 1 1
|
|
2.6394020950 1.0000000000
|
|
6 0 0 1 1
|
|
5.6702312076 1.0000000000
|
|
7 0 0 1 1
|
|
12.1381013423 1.0000000000
|
|
8 1 1 1 1
|
|
0.1003411278 1.0000000000
|
|
9 1 1 1 1
|
|
0.2435574424 1.0000000000
|
|
10 1 1 1 1
|
|
0.5792328571 1.0000000000
|
|
11 1 1 1 1
|
|
1.2126300051 1.0000000000
|
|
12 1 1 1 1
|
|
2.6186003642 1.0000000000
|
|
13 1 1 1 1
|
|
5.6429851324 1.0000000000
|
|
14 1 1 1 1
|
|
12.1123840016 1.0000000000
|
|
15 2 2 1 1
|
|
0.1225603199 1.0000000000
|
|
16 2 2 1 1
|
|
0.4527916753 1.0000000000
|
|
17 2 2 1 1
|
|
1.0671906273 1.0000000000
|
|
18 2 2 1 1
|
|
5.3924715999 1.0000000000
|
|
19 3 3 1 1
|
|
0.3278088899 1.0000000000
|
|
20 3 3 1 1
|
|
1.0814838838 1.0000000000
|
|
21 3 3 1 1
|
|
11.1722086843 1.0000000000
|
|
|
|
# RI basis set for Sr, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 7.8e-07
|
|
Sr RI_84_7_7_7_3_0_0_0_7.8e-07
|
|
24
|
|
1 0 0 1 1
|
|
0.1220573843 1.0000000000
|
|
2 0 0 1 1
|
|
0.2644350544 1.0000000000
|
|
3 0 0 1 1
|
|
0.5677200693 1.0000000000
|
|
4 0 0 1 1
|
|
1.2136807101 1.0000000000
|
|
5 0 0 1 1
|
|
2.6267898671 1.0000000000
|
|
6 0 0 1 1
|
|
5.6591130466 1.0000000000
|
|
7 0 0 1 1
|
|
12.1290598357 1.0000000000
|
|
8 1 1 1 1
|
|
0.1017057856 1.0000000000
|
|
9 1 1 1 1
|
|
0.2457417805 1.0000000000
|
|
10 1 1 1 1
|
|
0.5685591525 1.0000000000
|
|
11 1 1 1 1
|
|
1.2212247959 1.0000000000
|
|
12 1 1 1 1
|
|
2.6331475633 1.0000000000
|
|
13 1 1 1 1
|
|
5.6557482333 1.0000000000
|
|
14 1 1 1 1
|
|
12.1244330966 1.0000000000
|
|
15 2 2 1 1
|
|
0.1195342258 1.0000000000
|
|
16 2 2 1 1
|
|
0.2701742366 1.0000000000
|
|
17 2 2 1 1
|
|
0.5807252371 1.0000000000
|
|
18 2 2 1 1
|
|
1.2417817196 1.0000000000
|
|
19 2 2 1 1
|
|
2.6563528644 1.0000000000
|
|
20 2 2 1 1
|
|
5.6811044689 1.0000000000
|
|
21 2 2 1 1
|
|
12.1492602937 1.0000000000
|
|
22 3 3 1 1
|
|
0.3035026735 1.0000000000
|
|
23 3 3 1 1
|
|
1.0311073882 1.0000000000
|
|
24 3 3 1 1
|
|
11.3380027782 1.0000000000
|
|
|
|
# RI basis set for Sr, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 1.4e-07
|
|
Sr RI_96_6_6_6_6_0_0_0_1.4e-07
|
|
24
|
|
1 0 0 1 1
|
|
0.1046622075 1.0000000000
|
|
2 0 0 1 1
|
|
0.2736837983 1.0000000000
|
|
3 0 0 1 1
|
|
0.5663159698 1.0000000000
|
|
4 0 0 1 1
|
|
0.9277076495 1.0000000000
|
|
5 0 0 1 1
|
|
2.4676795394 1.0000000000
|
|
6 0 0 1 1
|
|
7.1478784254 1.0000000000
|
|
7 1 1 1 1
|
|
0.1013040172 1.0000000000
|
|
8 1 1 1 1
|
|
0.2429028281 1.0000000000
|
|
9 1 1 1 1
|
|
0.6167766107 1.0000000000
|
|
10 1 1 1 1
|
|
1.2746414470 1.0000000000
|
|
11 1 1 1 1
|
|
3.5003823253 1.0000000000
|
|
12 1 1 1 1
|
|
9.2375809945 1.0000000000
|
|
13 2 2 1 1
|
|
0.1099118053 1.0000000000
|
|
14 2 2 1 1
|
|
0.3177914002 1.0000000000
|
|
15 2 2 1 1
|
|
0.7802419617 1.0000000000
|
|
16 2 2 1 1
|
|
1.4353163663 1.0000000000
|
|
17 2 2 1 1
|
|
4.4425695855 1.0000000000
|
|
18 2 2 1 1
|
|
11.7908722889 1.0000000000
|
|
19 3 3 1 1
|
|
0.1044942023 1.0000000000
|
|
20 3 3 1 1
|
|
0.2542730410 1.0000000000
|
|
21 3 3 1 1
|
|
0.6387431859 1.0000000000
|
|
22 3 3 1 1
|
|
1.4343421680 1.0000000000
|
|
23 3 3 1 1
|
|
3.7419178247 1.0000000000
|
|
24 3 3 1 1
|
|
9.8990622608 1.0000000000
|
|
|
|
# RI basis set for Sr, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 4.6e-08
|
|
Sr RI_118_7_7_7_4_3_0_0_4.6e-08
|
|
28
|
|
1 0 0 1 1
|
|
0.1142597971 1.0000000000
|
|
2 0 0 1 1
|
|
0.2520521612 1.0000000000
|
|
3 0 0 1 1
|
|
0.5234540939 1.0000000000
|
|
4 0 0 1 1
|
|
1.0651383843 1.0000000000
|
|
5 0 0 1 1
|
|
2.4592401930 1.0000000000
|
|
6 0 0 1 1
|
|
5.5381537763 1.0000000000
|
|
7 0 0 1 1
|
|
11.9974407088 1.0000000000
|
|
8 1 1 1 1
|
|
0.1094792509 1.0000000000
|
|
9 1 1 1 1
|
|
0.2307228417 1.0000000000
|
|
10 1 1 1 1
|
|
0.5322163711 1.0000000000
|
|
11 1 1 1 1
|
|
1.0996516745 1.0000000000
|
|
12 1 1 1 1
|
|
2.1695374742 1.0000000000
|
|
13 1 1 1 1
|
|
4.7933702404 1.0000000000
|
|
14 1 1 1 1
|
|
11.5710309118 1.0000000000
|
|
15 2 2 1 1
|
|
0.1034700127 1.0000000000
|
|
16 2 2 1 1
|
|
0.2680770633 1.0000000000
|
|
17 2 2 1 1
|
|
0.5844871898 1.0000000000
|
|
18 2 2 1 1
|
|
1.2455813760 1.0000000000
|
|
19 2 2 1 1
|
|
2.6552260826 1.0000000000
|
|
20 2 2 1 1
|
|
5.6796226340 1.0000000000
|
|
21 2 2 1 1
|
|
12.1482241585 1.0000000000
|
|
22 3 3 1 1
|
|
0.1921795872 1.0000000000
|
|
23 3 3 1 1
|
|
0.4806032797 1.0000000000
|
|
24 3 3 1 1
|
|
1.1868339479 1.0000000000
|
|
25 3 3 1 1
|
|
10.9864758040 1.0000000000
|
|
26 4 4 1 1
|
|
0.0779717181 1.0000000000
|
|
27 4 4 1 1
|
|
1.2565238412 1.0000000000
|
|
28 4 4 1 1
|
|
12.2021041537 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.2e-02
|
|
Y RI_32_2_2_2_2_0_0_0_2.2e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.2048777158 1.0000000000
|
|
2 0 0 1 1
|
|
1.1175784304 1.0000000000
|
|
3 1 1 1 1
|
|
0.1803512289 1.0000000000
|
|
4 1 1 1 1
|
|
0.9784659112 1.0000000000
|
|
5 2 2 1 1
|
|
0.2041781486 1.0000000000
|
|
6 2 2 1 1
|
|
1.4098916845 1.0000000000
|
|
7 3 3 1 1
|
|
0.2348897564 1.0000000000
|
|
8 3 3 1 1
|
|
1.5270704406 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 7.7e-03
|
|
Y RI_46_4_3_2_2_1_0_0_7.7e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.1339616528 1.0000000000
|
|
2 0 0 1 1
|
|
0.3293542854 1.0000000000
|
|
3 0 0 1 1
|
|
1.4238968387 1.0000000000
|
|
4 0 0 1 1
|
|
8.3654473398 1.0000000000
|
|
5 1 1 1 1
|
|
0.1548178696 1.0000000000
|
|
6 1 1 1 1
|
|
0.4437024920 1.0000000000
|
|
7 1 1 1 1
|
|
0.9430526945 1.0000000000
|
|
8 2 2 1 1
|
|
0.2092583461 1.0000000000
|
|
9 2 2 1 1
|
|
1.4518818130 1.0000000000
|
|
10 3 3 1 1
|
|
0.2793471503 1.0000000000
|
|
11 3 3 1 1
|
|
1.5648722052 1.0000000000
|
|
12 4 4 1 1
|
|
0.9240843949 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.0e-03
|
|
Y RI_56_2_3_3_3_1_0_0_2.0e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.4067570698 1.0000000000
|
|
2 0 0 1 1
|
|
0.7648672887 1.0000000000
|
|
3 1 1 1 1
|
|
0.1415775143 1.0000000000
|
|
4 1 1 1 1
|
|
0.4279996472 1.0000000000
|
|
5 1 1 1 1
|
|
0.9737845780 1.0000000000
|
|
6 2 2 1 1
|
|
0.1400079591 1.0000000000
|
|
7 2 2 1 1
|
|
0.6844501103 1.0000000000
|
|
8 2 2 1 1
|
|
1.3194091932 1.0000000000
|
|
9 3 3 1 1
|
|
0.1961468250 1.0000000000
|
|
10 3 3 1 1
|
|
0.6226600273 1.0000000000
|
|
11 3 3 1 1
|
|
1.8748567280 1.0000000000
|
|
12 4 4 1 1
|
|
0.9242895557 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 9.4e-04
|
|
Y RI_60_6_3_3_3_1_0_0_9.4e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1114366343 1.0000000000
|
|
2 0 0 1 1
|
|
0.2841254790 1.0000000000
|
|
3 0 0 1 1
|
|
0.6615027931 1.0000000000
|
|
4 0 0 1 1
|
|
1.7371217173 1.0000000000
|
|
5 0 0 1 1
|
|
4.5549705855 1.0000000000
|
|
6 0 0 1 1
|
|
11.8339040435 1.0000000000
|
|
7 1 1 1 1
|
|
0.1305613761 1.0000000000
|
|
8 1 1 1 1
|
|
0.4180063883 1.0000000000
|
|
9 1 1 1 1
|
|
0.9444334065 1.0000000000
|
|
10 2 2 1 1
|
|
0.1327726546 1.0000000000
|
|
11 2 2 1 1
|
|
0.6805984488 1.0000000000
|
|
12 2 2 1 1
|
|
1.2714182010 1.0000000000
|
|
13 3 3 1 1
|
|
0.1937145202 1.0000000000
|
|
14 3 3 1 1
|
|
0.6019545120 1.0000000000
|
|
15 3 3 1 1
|
|
1.7297796738 1.0000000000
|
|
16 4 4 1 1
|
|
1.0214580401 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.9e-04
|
|
Y RI_66_6_5_3_3_1_0_0_3.9e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.1062774420 1.0000000000
|
|
2 0 0 1 1
|
|
0.2802093190 1.0000000000
|
|
3 0 0 1 1
|
|
0.6001155453 1.0000000000
|
|
4 0 0 1 1
|
|
1.5280913905 1.0000000000
|
|
5 0 0 1 1
|
|
4.2311489484 1.0000000000
|
|
6 0 0 1 1
|
|
11.4803071689 1.0000000000
|
|
7 1 1 1 1
|
|
0.1089348215 1.0000000000
|
|
8 1 1 1 1
|
|
0.4291283136 1.0000000000
|
|
9 1 1 1 1
|
|
1.1492070078 1.0000000000
|
|
10 1 1 1 1
|
|
2.0278188098 1.0000000000
|
|
11 1 1 1 1
|
|
7.3082163032 1.0000000000
|
|
12 2 2 1 1
|
|
0.1319923870 1.0000000000
|
|
13 2 2 1 1
|
|
0.7295915662 1.0000000000
|
|
14 2 2 1 1
|
|
1.2224767713 1.0000000000
|
|
15 3 3 1 1
|
|
0.1707624479 1.0000000000
|
|
16 3 3 1 1
|
|
0.6767872380 1.0000000000
|
|
17 3 3 1 1
|
|
1.5987558253 1.0000000000
|
|
18 4 4 1 1
|
|
1.0248555291 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.8e-04
|
|
Y RI_72_7_5_4_3_1_0_0_1.8e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.1130390625 1.0000000000
|
|
2 0 0 1 1
|
|
0.2419602404 1.0000000000
|
|
3 0 0 1 1
|
|
0.5263140060 1.0000000000
|
|
4 0 0 1 1
|
|
1.1220803005 1.0000000000
|
|
5 0 0 1 1
|
|
2.4436517877 1.0000000000
|
|
6 0 0 1 1
|
|
5.4073374901 1.0000000000
|
|
7 0 0 1 1
|
|
11.9395363929 1.0000000000
|
|
8 1 1 1 1
|
|
0.0941422047 1.0000000000
|
|
9 1 1 1 1
|
|
0.3258205464 1.0000000000
|
|
10 1 1 1 1
|
|
0.7925175461 1.0000000000
|
|
11 1 1 1 1
|
|
1.5205444521 1.0000000000
|
|
12 1 1 1 1
|
|
4.4262663912 1.0000000000
|
|
13 2 2 1 1
|
|
0.1452729123 1.0000000000
|
|
14 2 2 1 1
|
|
0.3151111948 1.0000000000
|
|
15 2 2 1 1
|
|
0.7295885111 1.0000000000
|
|
16 2 2 1 1
|
|
1.4679576702 1.0000000000
|
|
17 3 3 1 1
|
|
0.1450745545 1.0000000000
|
|
18 3 3 1 1
|
|
0.6717024203 1.0000000000
|
|
19 3 3 1 1
|
|
1.5476545528 1.0000000000
|
|
20 4 4 1 1
|
|
1.1154791000 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 8.3e-05
|
|
Y RI_80_6_5_4_3_2_0_0_8.3e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.1028493639 1.0000000000
|
|
2 0 0 1 1
|
|
0.2553502870 1.0000000000
|
|
3 0 0 1 1
|
|
0.6452112799 1.0000000000
|
|
4 0 0 1 1
|
|
1.5944633048 1.0000000000
|
|
5 0 0 1 1
|
|
4.2687424368 1.0000000000
|
|
6 0 0 1 1
|
|
11.5109332863 1.0000000000
|
|
7 1 1 1 1
|
|
0.1105834372 1.0000000000
|
|
8 1 1 1 1
|
|
0.3900283198 1.0000000000
|
|
9 1 1 1 1
|
|
1.0936951028 1.0000000000
|
|
10 1 1 1 1
|
|
1.5958534407 1.0000000000
|
|
11 1 1 1 1
|
|
5.2229730197 1.0000000000
|
|
12 2 2 1 1
|
|
0.1471722008 1.0000000000
|
|
13 2 2 1 1
|
|
0.4370262916 1.0000000000
|
|
14 2 2 1 1
|
|
1.1565918351 1.0000000000
|
|
15 2 2 1 1
|
|
2.1056839402 1.0000000000
|
|
16 3 3 1 1
|
|
0.1725576397 1.0000000000
|
|
17 3 3 1 1
|
|
0.7017641218 1.0000000000
|
|
18 3 3 1 1
|
|
1.6827316270 1.0000000000
|
|
19 4 4 1 1
|
|
0.2827947141 1.0000000000
|
|
20 4 4 1 1
|
|
1.1138797361 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.7e-05
|
|
Y RI_90_6_6_4_4_2_0_0_3.7e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.0858988419 1.0000000000
|
|
2 0 0 1 1
|
|
0.2273172272 1.0000000000
|
|
3 0 0 1 1
|
|
0.6003879509 1.0000000000
|
|
4 0 0 1 1
|
|
1.4294341873 1.0000000000
|
|
5 0 0 1 1
|
|
3.8359214300 1.0000000000
|
|
6 0 0 1 1
|
|
10.8271816522 1.0000000000
|
|
7 1 1 1 1
|
|
0.1092769617 1.0000000000
|
|
8 1 1 1 1
|
|
0.3004274920 1.0000000000
|
|
9 1 1 1 1
|
|
0.7417896592 1.0000000000
|
|
10 1 1 1 1
|
|
1.4433108609 1.0000000000
|
|
11 1 1 1 1
|
|
3.9587244585 1.0000000000
|
|
12 1 1 1 1
|
|
11.2199046172 1.0000000000
|
|
13 2 2 1 1
|
|
0.1377356235 1.0000000000
|
|
14 2 2 1 1
|
|
0.3211146579 1.0000000000
|
|
15 2 2 1 1
|
|
0.7725647158 1.0000000000
|
|
16 2 2 1 1
|
|
1.5002991043 1.0000000000
|
|
17 3 3 1 1
|
|
0.1501497103 1.0000000000
|
|
18 3 3 1 1
|
|
0.6273765334 1.0000000000
|
|
19 3 3 1 1
|
|
1.5023304113 1.0000000000
|
|
20 3 3 1 1
|
|
4.3170031945 1.0000000000
|
|
21 4 4 1 1
|
|
0.2695468768 1.0000000000
|
|
22 4 4 1 1
|
|
1.0994484244 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.6e-05
|
|
Y RI_112_7_6_5_5_3_0_0_1.6e-05
|
|
26
|
|
1 0 0 1 1
|
|
0.0986732748 1.0000000000
|
|
2 0 0 1 1
|
|
0.2188701365 1.0000000000
|
|
3 0 0 1 1
|
|
0.5256656393 1.0000000000
|
|
4 0 0 1 1
|
|
1.1185916922 1.0000000000
|
|
5 0 0 1 1
|
|
2.4138525767 1.0000000000
|
|
6 0 0 1 1
|
|
5.3493827905 1.0000000000
|
|
7 0 0 1 1
|
|
11.8641326788 1.0000000000
|
|
8 1 1 1 1
|
|
0.1142420493 1.0000000000
|
|
9 1 1 1 1
|
|
0.2726460810 1.0000000000
|
|
10 1 1 1 1
|
|
0.7748044983 1.0000000000
|
|
11 1 1 1 1
|
|
1.3218879634 1.0000000000
|
|
12 1 1 1 1
|
|
3.6752436894 1.0000000000
|
|
13 1 1 1 1
|
|
11.0656003506 1.0000000000
|
|
14 2 2 1 1
|
|
0.1190268467 1.0000000000
|
|
15 2 2 1 1
|
|
0.3547757089 1.0000000000
|
|
16 2 2 1 1
|
|
0.8415584906 1.0000000000
|
|
17 2 2 1 1
|
|
1.8009374853 1.0000000000
|
|
18 2 2 1 1
|
|
4.7260029350 1.0000000000
|
|
19 3 3 1 1
|
|
0.1409296360 1.0000000000
|
|
20 3 3 1 1
|
|
0.4837568983 1.0000000000
|
|
21 3 3 1 1
|
|
1.2546786885 1.0000000000
|
|
22 3 3 1 1
|
|
2.1362460520 1.0000000000
|
|
23 3 3 1 1
|
|
10.5875530870 1.0000000000
|
|
24 4 4 1 1
|
|
0.1781359642 1.0000000000
|
|
25 4 4 1 1
|
|
1.0399733168 1.0000000000
|
|
26 4 4 1 1
|
|
2.6744338387 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 7.3e-06
|
|
Y RI_124_7_7_5_5_4_0_0_7.3e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.0814701540 1.0000000000
|
|
2 0 0 1 1
|
|
0.2147031023 1.0000000000
|
|
3 0 0 1 1
|
|
0.5524927162 1.0000000000
|
|
4 0 0 1 1
|
|
1.1601054427 1.0000000000
|
|
5 0 0 1 1
|
|
2.3437114504 1.0000000000
|
|
6 0 0 1 1
|
|
5.0424411859 1.0000000000
|
|
7 0 0 1 1
|
|
11.3668159241 1.0000000000
|
|
8 1 1 1 1
|
|
0.1041424433 1.0000000000
|
|
9 1 1 1 1
|
|
0.2402198890 1.0000000000
|
|
10 1 1 1 1
|
|
0.5728805827 1.0000000000
|
|
11 1 1 1 1
|
|
1.1474351676 1.0000000000
|
|
12 1 1 1 1
|
|
2.2075955948 1.0000000000
|
|
13 1 1 1 1
|
|
5.0168329563 1.0000000000
|
|
14 1 1 1 1
|
|
11.3141297704 1.0000000000
|
|
15 2 2 1 1
|
|
0.1255355552 1.0000000000
|
|
16 2 2 1 1
|
|
0.3906261723 1.0000000000
|
|
17 2 2 1 1
|
|
0.9371747954 1.0000000000
|
|
18 2 2 1 1
|
|
1.6169574096 1.0000000000
|
|
19 2 2 1 1
|
|
4.4385901326 1.0000000000
|
|
20 3 3 1 1
|
|
0.1327659732 1.0000000000
|
|
21 3 3 1 1
|
|
0.5168310601 1.0000000000
|
|
22 3 3 1 1
|
|
1.1447195667 1.0000000000
|
|
23 3 3 1 1
|
|
1.6336153772 1.0000000000
|
|
24 3 3 1 1
|
|
5.6604303830 1.0000000000
|
|
25 4 4 1 1
|
|
0.1738564663 1.0000000000
|
|
26 4 4 1 1
|
|
0.6244393390 1.0000000000
|
|
27 4 4 1 1
|
|
1.3441560461 1.0000000000
|
|
28 4 4 1 1
|
|
4.3631339366 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.5e-06
|
|
Y RI_126_7_5_5_4_3_1_1_3.5e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.0857620815 1.0000000000
|
|
2 0 0 1 1
|
|
0.2205381507 1.0000000000
|
|
3 0 0 1 1
|
|
0.4877623088 1.0000000000
|
|
4 0 0 1 1
|
|
0.9592858658 1.0000000000
|
|
5 0 0 1 1
|
|
2.2343838167 1.0000000000
|
|
6 0 0 1 1
|
|
5.3134731219 1.0000000000
|
|
7 0 0 1 1
|
|
11.8803007322 1.0000000000
|
|
8 1 1 1 1
|
|
0.1006449313 1.0000000000
|
|
9 1 1 1 1
|
|
0.2610768930 1.0000000000
|
|
10 1 1 1 1
|
|
0.7253209681 1.0000000000
|
|
11 1 1 1 1
|
|
1.1199970514 1.0000000000
|
|
12 1 1 1 1
|
|
2.8927345017 1.0000000000
|
|
13 2 2 1 1
|
|
0.1319687106 1.0000000000
|
|
14 2 2 1 1
|
|
0.4073906050 1.0000000000
|
|
15 2 2 1 1
|
|
1.0717772063 1.0000000000
|
|
16 2 2 1 1
|
|
1.6827684370 1.0000000000
|
|
17 2 2 1 1
|
|
5.2184706617 1.0000000000
|
|
18 3 3 1 1
|
|
0.1453922835 1.0000000000
|
|
19 3 3 1 1
|
|
0.3414366800 1.0000000000
|
|
20 3 3 1 1
|
|
0.7775926946 1.0000000000
|
|
21 3 3 1 1
|
|
1.6528935847 1.0000000000
|
|
22 4 4 1 1
|
|
0.1768038301 1.0000000000
|
|
23 4 4 1 1
|
|
0.5972766753 1.0000000000
|
|
24 4 4 1 1
|
|
1.3930449446 1.0000000000
|
|
25 5 5 1 1
|
|
0.4944148440 1.0000000000
|
|
26 6 6 1 1
|
|
0.8029877646 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.2e-06
|
|
Y RI_152_7_8_6_6_3_2_0_1.2e-06
|
|
32
|
|
1 0 0 1 1
|
|
0.0941554576 1.0000000000
|
|
2 0 0 1 1
|
|
0.2007780440 1.0000000000
|
|
3 0 0 1 1
|
|
0.4370355729 1.0000000000
|
|
4 0 0 1 1
|
|
0.9289616039 1.0000000000
|
|
5 0 0 1 1
|
|
1.9451819470 1.0000000000
|
|
6 0 0 1 1
|
|
4.0950587988 1.0000000000
|
|
7 0 0 1 1
|
|
8.6646939916 1.0000000000
|
|
8 1 1 1 1
|
|
0.0734687560 1.0000000000
|
|
9 1 1 1 1
|
|
0.1525048722 1.0000000000
|
|
10 1 1 1 1
|
|
0.3168315308 1.0000000000
|
|
11 1 1 1 1
|
|
0.6489864026 1.0000000000
|
|
12 1 1 1 1
|
|
1.3255693277 1.0000000000
|
|
13 1 1 1 1
|
|
2.7345405015 1.0000000000
|
|
14 1 1 1 1
|
|
5.6540768950 1.0000000000
|
|
15 1 1 1 1
|
|
11.6589101764 1.0000000000
|
|
16 2 2 1 1
|
|
0.0766224792 1.0000000000
|
|
17 2 2 1 1
|
|
0.1690677402 1.0000000000
|
|
18 2 2 1 1
|
|
0.3889568941 1.0000000000
|
|
19 2 2 1 1
|
|
0.9837724852 1.0000000000
|
|
20 2 2 1 1
|
|
1.7110363331 1.0000000000
|
|
21 2 2 1 1
|
|
4.6458062982 1.0000000000
|
|
22 3 3 1 1
|
|
0.1463948138 1.0000000000
|
|
23 3 3 1 1
|
|
0.3456391477 1.0000000000
|
|
24 3 3 1 1
|
|
0.8016545375 1.0000000000
|
|
25 3 3 1 1
|
|
1.7884016347 1.0000000000
|
|
26 3 3 1 1
|
|
4.2930835785 1.0000000000
|
|
27 3 3 1 1
|
|
10.0427537361 1.0000000000
|
|
28 4 4 1 1
|
|
0.2018460787 1.0000000000
|
|
29 4 4 1 1
|
|
0.5793319490 1.0000000000
|
|
30 4 4 1 1
|
|
1.2756637019 1.0000000000
|
|
31 5 5 1 1
|
|
0.4991534352 1.0000000000
|
|
32 5 5 1 1
|
|
4.0084580439 1.0000000000
|
|
|
|
# RI basis set for Y, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.5e-07
|
|
Y RI_168_7_8_7_5_5_2_0_3.5e-07
|
|
34
|
|
1 0 0 1 1
|
|
0.0807922450 1.0000000000
|
|
2 0 0 1 1
|
|
0.1946472185 1.0000000000
|
|
3 0 0 1 1
|
|
0.5791966173 1.0000000000
|
|
4 0 0 1 1
|
|
1.1734265079 1.0000000000
|
|
5 0 0 1 1
|
|
2.3637098407 1.0000000000
|
|
6 0 0 1 1
|
|
5.1901363113 1.0000000000
|
|
7 0 0 1 1
|
|
11.6471589337 1.0000000000
|
|
8 1 1 1 1
|
|
0.0974541503 1.0000000000
|
|
9 1 1 1 1
|
|
0.1953928040 1.0000000000
|
|
10 1 1 1 1
|
|
0.3906465122 1.0000000000
|
|
11 1 1 1 1
|
|
0.7724461269 1.0000000000
|
|
12 1 1 1 1
|
|
1.5680392977 1.0000000000
|
|
13 1 1 1 1
|
|
3.0415794028 1.0000000000
|
|
14 1 1 1 1
|
|
5.9606412592 1.0000000000
|
|
15 1 1 1 1
|
|
11.8259002903 1.0000000000
|
|
16 2 2 1 1
|
|
0.1093205509 1.0000000000
|
|
17 2 2 1 1
|
|
0.2130410687 1.0000000000
|
|
18 2 2 1 1
|
|
0.4153130918 1.0000000000
|
|
19 2 2 1 1
|
|
0.8543060316 1.0000000000
|
|
20 2 2 1 1
|
|
1.7956190598 1.0000000000
|
|
21 2 2 1 1
|
|
4.7287269489 1.0000000000
|
|
22 2 2 1 1
|
|
11.4668518771 1.0000000000
|
|
23 3 3 1 1
|
|
0.1372365084 1.0000000000
|
|
24 3 3 1 1
|
|
0.3130625996 1.0000000000
|
|
25 3 3 1 1
|
|
0.7968020815 1.0000000000
|
|
26 3 3 1 1
|
|
1.6502262531 1.0000000000
|
|
27 3 3 1 1
|
|
3.8000705688 1.0000000000
|
|
28 4 4 1 1
|
|
0.1464792415 1.0000000000
|
|
29 4 4 1 1
|
|
0.4301089025 1.0000000000
|
|
30 4 4 1 1
|
|
1.0788185914 1.0000000000
|
|
31 4 4 1 1
|
|
2.4407367301 1.0000000000
|
|
32 4 4 1 1
|
|
10.8743514526 1.0000000000
|
|
33 5 5 1 1
|
|
0.2493234534 1.0000000000
|
|
34 5 5 1 1
|
|
0.6726862239 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.4e-02
|
|
Zr RI_25_2_2_2_1_0_0_0_2.4e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.1915027698 1.0000000000
|
|
2 0 0 1 1
|
|
1.0878354213 1.0000000000
|
|
3 1 1 1 1
|
|
0.5694065542 1.0000000000
|
|
4 1 1 1 1
|
|
0.8689511407 1.0000000000
|
|
5 2 2 1 1
|
|
0.4580379995 1.0000000000
|
|
6 2 2 1 1
|
|
1.8072419281 1.0000000000
|
|
7 3 3 1 1
|
|
1.2909184511 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 7.4e-03
|
|
Zr RI_41_2_2_2_2_1_0_0_7.4e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.3158660204 1.0000000000
|
|
2 0 0 1 1
|
|
0.7500065544 1.0000000000
|
|
3 1 1 1 1
|
|
0.4458160981 1.0000000000
|
|
4 1 1 1 1
|
|
1.0141974242 1.0000000000
|
|
5 2 2 1 1
|
|
0.5243958960 1.0000000000
|
|
6 2 2 1 1
|
|
1.4357250743 1.0000000000
|
|
7 3 3 1 1
|
|
0.7003197785 1.0000000000
|
|
8 3 3 1 1
|
|
1.9902496854 1.0000000000
|
|
9 4 4 1 1
|
|
1.2396494735 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.3e-03
|
|
Zr RI_49_2_3_3_2_1_0_0_3.3e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.2499153018 1.0000000000
|
|
2 0 0 1 1
|
|
1.0116257187 1.0000000000
|
|
3 1 1 1 1
|
|
0.3635442901 1.0000000000
|
|
4 1 1 1 1
|
|
0.6031622374 1.0000000000
|
|
5 1 1 1 1
|
|
0.9649877410 1.0000000000
|
|
6 2 2 1 1
|
|
0.4246148597 1.0000000000
|
|
7 2 2 1 1
|
|
1.1361939157 1.0000000000
|
|
8 2 2 1 1
|
|
1.8472349846 1.0000000000
|
|
9 3 3 1 1
|
|
0.5427215575 1.0000000000
|
|
10 3 3 1 1
|
|
1.7443647337 1.0000000000
|
|
11 4 4 1 1
|
|
1.2223781443 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.4e-03
|
|
Zr RI_56_5_3_2_2_2_0_0_1.4e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1513969312 1.0000000000
|
|
2 0 0 1 1
|
|
0.4849519083 1.0000000000
|
|
3 0 0 1 1
|
|
1.1962641213 1.0000000000
|
|
4 0 0 1 1
|
|
3.5191184604 1.0000000000
|
|
5 0 0 1 1
|
|
12.0117410121 1.0000000000
|
|
6 1 1 1 1
|
|
0.3864021209 1.0000000000
|
|
7 1 1 1 1
|
|
0.6293961958 1.0000000000
|
|
8 1 1 1 1
|
|
0.9442502142 1.0000000000
|
|
9 2 2 1 1
|
|
0.6337896283 1.0000000000
|
|
10 2 2 1 1
|
|
1.4416953156 1.0000000000
|
|
11 3 3 1 1
|
|
0.6551783693 1.0000000000
|
|
12 3 3 1 1
|
|
1.7991741124 1.0000000000
|
|
13 4 4 1 1
|
|
0.1694474941 1.0000000000
|
|
14 4 4 1 1
|
|
1.4044870597 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 7.1e-04
|
|
Zr RI_64_4_5_3_3_1_0_0_7.1e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1809389055 1.0000000000
|
|
2 0 0 1 1
|
|
0.6714057704 1.0000000000
|
|
3 0 0 1 1
|
|
1.1093905509 1.0000000000
|
|
4 0 0 1 1
|
|
2.4451425135 1.0000000000
|
|
5 1 1 1 1
|
|
0.1656816719 1.0000000000
|
|
6 1 1 1 1
|
|
0.5395465575 1.0000000000
|
|
7 1 1 1 1
|
|
1.5501610506 1.0000000000
|
|
8 1 1 1 1
|
|
2.4182176191 1.0000000000
|
|
9 1 1 1 1
|
|
8.5065347041 1.0000000000
|
|
10 2 2 1 1
|
|
0.3648135255 1.0000000000
|
|
11 2 2 1 1
|
|
0.9725967645 1.0000000000
|
|
12 2 2 1 1
|
|
1.4686830025 1.0000000000
|
|
13 3 3 1 1
|
|
0.2371031176 1.0000000000
|
|
14 3 3 1 1
|
|
0.6786004362 1.0000000000
|
|
15 3 3 1 1
|
|
1.9421532671 1.0000000000
|
|
16 4 4 1 1
|
|
1.2708450112 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.4e-04
|
|
Zr RI_72_4_4_3_3_1_1_0_3.4e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.2268986117 1.0000000000
|
|
2 0 0 1 1
|
|
0.6186026684 1.0000000000
|
|
3 0 0 1 1
|
|
1.0933132083 1.0000000000
|
|
4 0 0 1 1
|
|
3.8261228925 1.0000000000
|
|
5 1 1 1 1
|
|
0.1940233069 1.0000000000
|
|
6 1 1 1 1
|
|
0.6639296700 1.0000000000
|
|
7 1 1 1 1
|
|
1.2553153605 1.0000000000
|
|
8 1 1 1 1
|
|
5.5851383438 1.0000000000
|
|
9 2 2 1 1
|
|
0.4254791717 1.0000000000
|
|
10 2 2 1 1
|
|
0.9634500189 1.0000000000
|
|
11 2 2 1 1
|
|
1.6778020721 1.0000000000
|
|
12 3 3 1 1
|
|
0.2849035617 1.0000000000
|
|
13 3 3 1 1
|
|
0.8810767198 1.0000000000
|
|
14 3 3 1 1
|
|
1.9649678735 1.0000000000
|
|
15 4 4 1 1
|
|
1.2708523279 1.0000000000
|
|
16 5 5 1 1
|
|
1.0444307278 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.7e-04
|
|
Zr RI_88_6_4_4_3_2_1_0_1.7e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.1214604235 1.0000000000
|
|
2 0 0 1 1
|
|
0.2817710979 1.0000000000
|
|
3 0 0 1 1
|
|
0.6529290086 1.0000000000
|
|
4 0 0 1 1
|
|
1.6742245870 1.0000000000
|
|
5 0 0 1 1
|
|
4.5429923067 1.0000000000
|
|
6 0 0 1 1
|
|
12.1292016102 1.0000000000
|
|
7 1 1 1 1
|
|
0.1986866382 1.0000000000
|
|
8 1 1 1 1
|
|
0.6265383997 1.0000000000
|
|
9 1 1 1 1
|
|
1.2150901815 1.0000000000
|
|
10 1 1 1 1
|
|
3.6844698001 1.0000000000
|
|
11 2 2 1 1
|
|
0.1941736675 1.0000000000
|
|
12 2 2 1 1
|
|
0.7772216501 1.0000000000
|
|
13 2 2 1 1
|
|
1.1481086547 1.0000000000
|
|
14 2 2 1 1
|
|
3.9695572139 1.0000000000
|
|
15 3 3 1 1
|
|
0.2858315814 1.0000000000
|
|
16 3 3 1 1
|
|
0.8232055711 1.0000000000
|
|
17 3 3 1 1
|
|
1.8252563800 1.0000000000
|
|
18 4 4 1 1
|
|
0.2802707241 1.0000000000
|
|
19 4 4 1 1
|
|
1.3776487200 1.0000000000
|
|
20 5 5 1 1
|
|
0.9591462552 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 8.4e-05
|
|
Zr RI_93_4_5_3_3_3_1_0_8.4e-05
|
|
19
|
|
1 0 0 1 1
|
|
0.1756834186 1.0000000000
|
|
2 0 0 1 1
|
|
0.7222801932 1.0000000000
|
|
3 0 0 1 1
|
|
1.1679569961 1.0000000000
|
|
4 0 0 1 1
|
|
5.6661004319 1.0000000000
|
|
5 1 1 1 1
|
|
0.2093547498 1.0000000000
|
|
6 1 1 1 1
|
|
0.5807993714 1.0000000000
|
|
7 1 1 1 1
|
|
1.3933077347 1.0000000000
|
|
8 1 1 1 1
|
|
1.9830249601 1.0000000000
|
|
9 1 1 1 1
|
|
5.5033369220 1.0000000000
|
|
10 2 2 1 1
|
|
0.3098682750 1.0000000000
|
|
11 2 2 1 1
|
|
0.8961925639 1.0000000000
|
|
12 2 2 1 1
|
|
1.5168092467 1.0000000000
|
|
13 3 3 1 1
|
|
0.3043621876 1.0000000000
|
|
14 3 3 1 1
|
|
0.8010775391 1.0000000000
|
|
15 3 3 1 1
|
|
1.8671457367 1.0000000000
|
|
16 4 4 1 1
|
|
0.2526686180 1.0000000000
|
|
17 4 4 1 1
|
|
0.8211803450 1.0000000000
|
|
18 4 4 1 1
|
|
1.5184719151 1.0000000000
|
|
19 5 5 1 1
|
|
0.8844991613 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 4.0e-05
|
|
Zr RI_112_4_4_3_3_3_3_0_4.0e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.2697508319 1.0000000000
|
|
2 0 0 1 1
|
|
0.6996686111 1.0000000000
|
|
3 0 0 1 1
|
|
1.4293320312 1.0000000000
|
|
4 0 0 1 1
|
|
3.0820706325 1.0000000000
|
|
5 1 1 1 1
|
|
0.1866204097 1.0000000000
|
|
6 1 1 1 1
|
|
0.6185082294 1.0000000000
|
|
7 1 1 1 1
|
|
1.2575241713 1.0000000000
|
|
8 1 1 1 1
|
|
4.1910463482 1.0000000000
|
|
9 2 2 1 1
|
|
0.3694497827 1.0000000000
|
|
10 2 2 1 1
|
|
1.1029361777 1.0000000000
|
|
11 2 2 1 1
|
|
1.5408786614 1.0000000000
|
|
12 3 3 1 1
|
|
0.2560586891 1.0000000000
|
|
13 3 3 1 1
|
|
0.9102315618 1.0000000000
|
|
14 3 3 1 1
|
|
1.7790055028 1.0000000000
|
|
15 4 4 1 1
|
|
0.2729409541 1.0000000000
|
|
16 4 4 1 1
|
|
0.8217976341 1.0000000000
|
|
17 4 4 1 1
|
|
1.4656068338 1.0000000000
|
|
18 5 5 1 1
|
|
0.2853168739 1.0000000000
|
|
19 5 5 1 1
|
|
0.6123824921 1.0000000000
|
|
20 5 5 1 1
|
|
1.3136566885 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.4e-05
|
|
Zr RI_119_6_4_4_3_3_3_0_1.4e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1329550542 1.0000000000
|
|
2 0 0 1 1
|
|
0.3403682394 1.0000000000
|
|
3 0 0 1 1
|
|
0.7235594711 1.0000000000
|
|
4 0 0 1 1
|
|
1.4432237921 1.0000000000
|
|
5 0 0 1 1
|
|
3.7963809626 1.0000000000
|
|
6 0 0 1 1
|
|
11.0866721565 1.0000000000
|
|
7 1 1 1 1
|
|
0.1970056904 1.0000000000
|
|
8 1 1 1 1
|
|
0.8345059317 1.0000000000
|
|
9 1 1 1 1
|
|
1.1505971329 1.0000000000
|
|
10 1 1 1 1
|
|
3.9542070707 1.0000000000
|
|
11 2 2 1 1
|
|
0.1722342006 1.0000000000
|
|
12 2 2 1 1
|
|
0.4185834325 1.0000000000
|
|
13 2 2 1 1
|
|
1.0275319407 1.0000000000
|
|
14 2 2 1 1
|
|
1.3144434773 1.0000000000
|
|
15 3 3 1 1
|
|
0.2476399196 1.0000000000
|
|
16 3 3 1 1
|
|
0.8381574476 1.0000000000
|
|
17 3 3 1 1
|
|
1.9512236016 1.0000000000
|
|
18 4 4 1 1
|
|
0.2891085277 1.0000000000
|
|
19 4 4 1 1
|
|
1.1146935631 1.0000000000
|
|
20 4 4 1 1
|
|
1.6631799836 1.0000000000
|
|
21 5 5 1 1
|
|
0.2545700952 1.0000000000
|
|
22 5 5 1 1
|
|
0.4705171709 1.0000000000
|
|
23 5 5 1 1
|
|
1.1599724686 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 5.0e-06
|
|
Zr RI_131_7_5_5_5_3_2_0_5.0e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1256549525 1.0000000000
|
|
2 0 0 1 1
|
|
0.2706890309 1.0000000000
|
|
3 0 0 1 1
|
|
0.5713581453 1.0000000000
|
|
4 0 0 1 1
|
|
1.1482990493 1.0000000000
|
|
5 0 0 1 1
|
|
2.4635249475 1.0000000000
|
|
6 0 0 1 1
|
|
5.4822522534 1.0000000000
|
|
7 0 0 1 1
|
|
12.2036931480 1.0000000000
|
|
8 1 1 1 1
|
|
0.1516418646 1.0000000000
|
|
9 1 1 1 1
|
|
0.4045663433 1.0000000000
|
|
10 1 1 1 1
|
|
0.8531183569 1.0000000000
|
|
11 1 1 1 1
|
|
1.6037292794 1.0000000000
|
|
12 1 1 1 1
|
|
3.9791798041 1.0000000000
|
|
13 2 2 1 1
|
|
0.1671708217 1.0000000000
|
|
14 2 2 1 1
|
|
0.4711241469 1.0000000000
|
|
15 2 2 1 1
|
|
1.1566161994 1.0000000000
|
|
16 2 2 1 1
|
|
1.9941842993 1.0000000000
|
|
17 2 2 1 1
|
|
4.9923624008 1.0000000000
|
|
18 3 3 1 1
|
|
0.2022650730 1.0000000000
|
|
19 3 3 1 1
|
|
0.6894893074 1.0000000000
|
|
20 3 3 1 1
|
|
1.0836413733 1.0000000000
|
|
21 3 3 1 1
|
|
2.5134089800 1.0000000000
|
|
22 3 3 1 1
|
|
6.7793272013 1.0000000000
|
|
23 4 4 1 1
|
|
0.2207301886 1.0000000000
|
|
24 4 4 1 1
|
|
0.6865835782 1.0000000000
|
|
25 4 4 1 1
|
|
1.7244196114 1.0000000000
|
|
26 5 5 1 1
|
|
0.2810224978 1.0000000000
|
|
27 5 5 1 1
|
|
1.2470710520 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.2e-06
|
|
Zr RI_133_6_6_5_5_3_2_0_2.2e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1137742720 1.0000000000
|
|
2 0 0 1 1
|
|
0.2596583236 1.0000000000
|
|
3 0 0 1 1
|
|
0.5971484765 1.0000000000
|
|
4 0 0 1 1
|
|
1.3024755838 1.0000000000
|
|
5 0 0 1 1
|
|
2.4946676791 1.0000000000
|
|
6 0 0 1 1
|
|
5.0289035495 1.0000000000
|
|
7 1 1 1 1
|
|
0.1682070345 1.0000000000
|
|
8 1 1 1 1
|
|
0.3303979000 1.0000000000
|
|
9 1 1 1 1
|
|
0.7316146499 1.0000000000
|
|
10 1 1 1 1
|
|
1.4496337814 1.0000000000
|
|
11 1 1 1 1
|
|
2.6080179310 1.0000000000
|
|
12 1 1 1 1
|
|
4.9144927147 1.0000000000
|
|
13 2 2 1 1
|
|
0.1594285629 1.0000000000
|
|
14 2 2 1 1
|
|
0.3703243079 1.0000000000
|
|
15 2 2 1 1
|
|
0.8623440916 1.0000000000
|
|
16 2 2 1 1
|
|
1.9155077374 1.0000000000
|
|
17 2 2 1 1
|
|
3.0093663321 1.0000000000
|
|
18 3 3 1 1
|
|
0.2240464443 1.0000000000
|
|
19 3 3 1 1
|
|
0.5446627221 1.0000000000
|
|
20 3 3 1 1
|
|
0.9145408246 1.0000000000
|
|
21 3 3 1 1
|
|
1.9887616188 1.0000000000
|
|
22 3 3 1 1
|
|
4.7632082400 1.0000000000
|
|
23 4 4 1 1
|
|
0.2637031568 1.0000000000
|
|
24 4 4 1 1
|
|
0.8539200114 1.0000000000
|
|
25 4 4 1 1
|
|
1.7892912541 1.0000000000
|
|
26 5 5 1 1
|
|
0.2754865563 1.0000000000
|
|
27 5 5 1 1
|
|
1.0864162619 1.0000000000
|
|
|
|
# RI basis set for Zr, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 9.7e-07
|
|
Zr RI_163_7_8_6_5_5_2_0_9.7e-07
|
|
33
|
|
1 0 0 1 1
|
|
0.1013579850 1.0000000000
|
|
2 0 0 1 1
|
|
0.2586238472 1.0000000000
|
|
3 0 0 1 1
|
|
0.6517714829 1.0000000000
|
|
4 0 0 1 1
|
|
1.2979871998 1.0000000000
|
|
5 0 0 1 1
|
|
2.4923704409 1.0000000000
|
|
6 0 0 1 1
|
|
5.3490216988 1.0000000000
|
|
7 0 0 1 1
|
|
12.0328569986 1.0000000000
|
|
8 1 1 1 1
|
|
0.1302915654 1.0000000000
|
|
9 1 1 1 1
|
|
0.2200334337 1.0000000000
|
|
10 1 1 1 1
|
|
0.4296932123 1.0000000000
|
|
11 1 1 1 1
|
|
0.8293052573 1.0000000000
|
|
12 1 1 1 1
|
|
1.6257589815 1.0000000000
|
|
13 1 1 1 1
|
|
3.2077534284 1.0000000000
|
|
14 1 1 1 1
|
|
6.3396186233 1.0000000000
|
|
15 1 1 1 1
|
|
12.4893228531 1.0000000000
|
|
16 2 2 1 1
|
|
0.1349882083 1.0000000000
|
|
17 2 2 1 1
|
|
0.3653143287 1.0000000000
|
|
18 2 2 1 1
|
|
0.9393624854 1.0000000000
|
|
19 2 2 1 1
|
|
1.8667579031 1.0000000000
|
|
20 2 2 1 1
|
|
4.1319224019 1.0000000000
|
|
21 2 2 1 1
|
|
11.7643556554 1.0000000000
|
|
22 3 3 1 1
|
|
0.1875140912 1.0000000000
|
|
23 3 3 1 1
|
|
0.3627380866 1.0000000000
|
|
24 3 3 1 1
|
|
0.9012200558 1.0000000000
|
|
25 3 3 1 1
|
|
1.9571711745 1.0000000000
|
|
26 3 3 1 1
|
|
6.0548268080 1.0000000000
|
|
27 4 4 1 1
|
|
0.1656950306 1.0000000000
|
|
28 4 4 1 1
|
|
0.4881154827 1.0000000000
|
|
29 4 4 1 1
|
|
1.0950405347 1.0000000000
|
|
30 4 4 1 1
|
|
2.2749291784 1.0000000000
|
|
31 4 4 1 1
|
|
11.3315541428 1.0000000000
|
|
32 5 5 1 1
|
|
0.2890563146 1.0000000000
|
|
33 5 5 1 1
|
|
1.1455276298 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.2e-02
|
|
Nb RI_32_2_2_2_2_0_0_0_2.2e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.3370559721 1.0000000000
|
|
2 0 0 1 1
|
|
0.8628406977 1.0000000000
|
|
3 1 1 1 1
|
|
0.2253058024 1.0000000000
|
|
4 1 1 1 1
|
|
1.2219490626 1.0000000000
|
|
5 2 2 1 1
|
|
0.2931825272 1.0000000000
|
|
6 2 2 1 1
|
|
1.7019104782 1.0000000000
|
|
7 3 3 1 1
|
|
0.2338030561 1.0000000000
|
|
8 3 3 1 1
|
|
1.8653385057 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 8.7e-03
|
|
Nb RI_44_2_3_2_2_1_0_0_8.7e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.3639621945 1.0000000000
|
|
2 0 0 1 1
|
|
0.8222740079 1.0000000000
|
|
3 1 1 1 1
|
|
0.2143126473 1.0000000000
|
|
4 1 1 1 1
|
|
0.4767512456 1.0000000000
|
|
5 1 1 1 1
|
|
0.9324391800 1.0000000000
|
|
6 2 2 1 1
|
|
0.3695213190 1.0000000000
|
|
7 2 2 1 1
|
|
1.4242855602 1.0000000000
|
|
8 3 3 1 1
|
|
0.3659111575 1.0000000000
|
|
9 3 3 1 1
|
|
1.7381671191 1.0000000000
|
|
10 4 4 1 1
|
|
1.3504636214 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.2e-03
|
|
Nb RI_52_5_3_3_2_1_0_0_3.2e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1210315177 1.0000000000
|
|
2 0 0 1 1
|
|
0.2752597853 1.0000000000
|
|
3 0 0 1 1
|
|
0.6789253315 1.0000000000
|
|
4 0 0 1 1
|
|
1.9754111289 1.0000000000
|
|
5 0 0 1 1
|
|
5.4132507821 1.0000000000
|
|
6 1 1 1 1
|
|
0.2074465803 1.0000000000
|
|
7 1 1 1 1
|
|
0.5619184860 1.0000000000
|
|
8 1 1 1 1
|
|
0.9730938222 1.0000000000
|
|
9 2 2 1 1
|
|
0.1721528557 1.0000000000
|
|
10 2 2 1 1
|
|
0.8784153150 1.0000000000
|
|
11 2 2 1 1
|
|
1.2707662959 1.0000000000
|
|
12 3 3 1 1
|
|
0.3796482869 1.0000000000
|
|
13 3 3 1 1
|
|
1.7247243988 1.0000000000
|
|
14 4 4 1 1
|
|
1.4641886223 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.6e-03
|
|
Nb RI_65_5_5_3_3_1_0_0_1.6e-03
|
|
17
|
|
1 0 0 1 1
|
|
0.1235634926 1.0000000000
|
|
2 0 0 1 1
|
|
0.3016814201 1.0000000000
|
|
3 0 0 1 1
|
|
0.6822361086 1.0000000000
|
|
4 0 0 1 1
|
|
1.6472155446 1.0000000000
|
|
5 0 0 1 1
|
|
4.5101069417 1.0000000000
|
|
6 1 1 1 1
|
|
0.1481431199 1.0000000000
|
|
7 1 1 1 1
|
|
0.3775943088 1.0000000000
|
|
8 1 1 1 1
|
|
1.0059028255 1.0000000000
|
|
9 1 1 1 1
|
|
1.6743195308 1.0000000000
|
|
10 1 1 1 1
|
|
4.3172623225 1.0000000000
|
|
11 2 2 1 1
|
|
0.1839907077 1.0000000000
|
|
12 2 2 1 1
|
|
0.7567215896 1.0000000000
|
|
13 2 2 1 1
|
|
1.3752671330 1.0000000000
|
|
14 3 3 1 1
|
|
0.2097236875 1.0000000000
|
|
15 3 3 1 1
|
|
0.7334499401 1.0000000000
|
|
16 3 3 1 1
|
|
1.8480710777 1.0000000000
|
|
17 4 4 1 1
|
|
1.4963271193 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 6.5e-04
|
|
Nb RI_77_4_4_4_3_1_1_0_6.5e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1034096213 1.0000000000
|
|
2 0 0 1 1
|
|
0.6366367525 1.0000000000
|
|
3 0 0 1 1
|
|
0.8790965494 1.0000000000
|
|
4 0 0 1 1
|
|
2.9866989313 1.0000000000
|
|
5 1 1 1 1
|
|
0.1467146569 1.0000000000
|
|
6 1 1 1 1
|
|
0.6225289068 1.0000000000
|
|
7 1 1 1 1
|
|
1.3725550776 1.0000000000
|
|
8 1 1 1 1
|
|
3.1251096142 1.0000000000
|
|
9 2 2 1 1
|
|
0.1826755992 1.0000000000
|
|
10 2 2 1 1
|
|
0.5203172980 1.0000000000
|
|
11 2 2 1 1
|
|
1.3108331187 1.0000000000
|
|
12 2 2 1 1
|
|
1.9455075755 1.0000000000
|
|
13 3 3 1 1
|
|
0.2219689156 1.0000000000
|
|
14 3 3 1 1
|
|
0.8167805473 1.0000000000
|
|
15 3 3 1 1
|
|
1.8897021242 1.0000000000
|
|
16 4 4 1 1
|
|
1.4660018726 1.0000000000
|
|
17 5 5 1 1
|
|
1.0519593958 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.6e-04
|
|
Nb RI_87_5_4_4_3_2_1_0_2.6e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1268406455 1.0000000000
|
|
2 0 0 1 1
|
|
0.3175666910 1.0000000000
|
|
3 0 0 1 1
|
|
0.7092656009 1.0000000000
|
|
4 0 0 1 1
|
|
1.6726034154 1.0000000000
|
|
5 0 0 1 1
|
|
4.5466196935 1.0000000000
|
|
6 1 1 1 1
|
|
0.1509468923 1.0000000000
|
|
7 1 1 1 1
|
|
0.5943588624 1.0000000000
|
|
8 1 1 1 1
|
|
1.2309079212 1.0000000000
|
|
9 1 1 1 1
|
|
3.0137310446 1.0000000000
|
|
10 2 2 1 1
|
|
0.1710289374 1.0000000000
|
|
11 2 2 1 1
|
|
0.4706272082 1.0000000000
|
|
12 2 2 1 1
|
|
1.2579152054 1.0000000000
|
|
13 2 2 1 1
|
|
2.1384455948 1.0000000000
|
|
14 3 3 1 1
|
|
0.2047639002 1.0000000000
|
|
15 3 3 1 1
|
|
0.8229520060 1.0000000000
|
|
16 3 3 1 1
|
|
1.8432799241 1.0000000000
|
|
17 4 4 1 1
|
|
0.3465963717 1.0000000000
|
|
18 4 4 1 1
|
|
1.5338029105 1.0000000000
|
|
19 5 5 1 1
|
|
1.0602418859 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 9.0e-05
|
|
Nb RI_93_5_6_4_3_2_1_0_9.0e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.1313926564 1.0000000000
|
|
2 0 0 1 1
|
|
0.2839627876 1.0000000000
|
|
3 0 0 1 1
|
|
0.5746451868 1.0000000000
|
|
4 0 0 1 1
|
|
1.4089700698 1.0000000000
|
|
5 0 0 1 1
|
|
3.9168101290 1.0000000000
|
|
6 1 1 1 1
|
|
0.0912807846 1.0000000000
|
|
7 1 1 1 1
|
|
0.2162633167 1.0000000000
|
|
8 1 1 1 1
|
|
0.5413072007 1.0000000000
|
|
9 1 1 1 1
|
|
1.2090039551 1.0000000000
|
|
10 1 1 1 1
|
|
2.3694009264 1.0000000000
|
|
11 1 1 1 1
|
|
5.3399688188 1.0000000000
|
|
12 2 2 1 1
|
|
0.1686097447 1.0000000000
|
|
13 2 2 1 1
|
|
0.4350441280 1.0000000000
|
|
14 2 2 1 1
|
|
1.1859742524 1.0000000000
|
|
15 2 2 1 1
|
|
1.8896665270 1.0000000000
|
|
16 3 3 1 1
|
|
0.2125158585 1.0000000000
|
|
17 3 3 1 1
|
|
0.8302770461 1.0000000000
|
|
18 3 3 1 1
|
|
1.8446351793 1.0000000000
|
|
19 4 4 1 1
|
|
0.6235823510 1.0000000000
|
|
20 4 4 1 1
|
|
1.5152841535 1.0000000000
|
|
21 5 5 1 1
|
|
1.0405969932 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 4.1e-05
|
|
Nb RI_106_5_5_5_3_2_2_0_4.1e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1247206325 1.0000000000
|
|
2 0 0 1 1
|
|
0.3339751902 1.0000000000
|
|
3 0 0 1 1
|
|
0.7584070923 1.0000000000
|
|
4 0 0 1 1
|
|
1.4878566313 1.0000000000
|
|
5 0 0 1 1
|
|
3.7714873067 1.0000000000
|
|
6 1 1 1 1
|
|
0.1405117853 1.0000000000
|
|
7 1 1 1 1
|
|
0.3794682063 1.0000000000
|
|
8 1 1 1 1
|
|
0.7695568227 1.0000000000
|
|
9 1 1 1 1
|
|
1.4659947333 1.0000000000
|
|
10 1 1 1 1
|
|
3.9007965266 1.0000000000
|
|
11 2 2 1 1
|
|
0.1528065874 1.0000000000
|
|
12 2 2 1 1
|
|
0.3731458788 1.0000000000
|
|
13 2 2 1 1
|
|
1.0862197576 1.0000000000
|
|
14 2 2 1 1
|
|
1.9596087332 1.0000000000
|
|
15 2 2 1 1
|
|
5.1456238885 1.0000000000
|
|
16 3 3 1 1
|
|
0.2207022472 1.0000000000
|
|
17 3 3 1 1
|
|
0.8653658342 1.0000000000
|
|
18 3 3 1 1
|
|
1.6621587254 1.0000000000
|
|
19 4 4 1 1
|
|
0.6608929158 1.0000000000
|
|
20 4 4 1 1
|
|
1.5205995594 1.0000000000
|
|
21 5 5 1 1
|
|
0.2619848200 1.0000000000
|
|
22 5 5 1 1
|
|
1.1095212773 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.8e-05
|
|
Nb RI_116_6_5_5_3_3_2_0_1.8e-05
|
|
24
|
|
1 0 0 1 1
|
|
0.1303496523 1.0000000000
|
|
2 0 0 1 1
|
|
0.2898846432 1.0000000000
|
|
3 0 0 1 1
|
|
0.6479128740 1.0000000000
|
|
4 0 0 1 1
|
|
1.3305582029 1.0000000000
|
|
5 0 0 1 1
|
|
2.6494007095 1.0000000000
|
|
6 0 0 1 1
|
|
5.5113315324 1.0000000000
|
|
7 1 1 1 1
|
|
0.1320953389 1.0000000000
|
|
8 1 1 1 1
|
|
0.3955527712 1.0000000000
|
|
9 1 1 1 1
|
|
0.7399810740 1.0000000000
|
|
10 1 1 1 1
|
|
1.4121102749 1.0000000000
|
|
11 1 1 1 1
|
|
3.7132175375 1.0000000000
|
|
12 2 2 1 1
|
|
0.1529027154 1.0000000000
|
|
13 2 2 1 1
|
|
0.4098232679 1.0000000000
|
|
14 2 2 1 1
|
|
1.0558588540 1.0000000000
|
|
15 2 2 1 1
|
|
1.6372540259 1.0000000000
|
|
16 2 2 1 1
|
|
4.5314246165 1.0000000000
|
|
17 3 3 1 1
|
|
0.2140109638 1.0000000000
|
|
18 3 3 1 1
|
|
0.8562695852 1.0000000000
|
|
19 3 3 1 1
|
|
1.7659631025 1.0000000000
|
|
20 4 4 1 1
|
|
0.2252930151 1.0000000000
|
|
21 4 4 1 1
|
|
0.8360520391 1.0000000000
|
|
22 4 4 1 1
|
|
1.9510934480 1.0000000000
|
|
23 5 5 1 1
|
|
0.2943632563 1.0000000000
|
|
24 5 5 1 1
|
|
1.1521729052 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.8e-06
|
|
Nb RI_123_6_5_5_4_3_2_0_3.8e-06
|
|
25
|
|
1 0 0 1 1
|
|
0.1285607242 1.0000000000
|
|
2 0 0 1 1
|
|
0.3054124621 1.0000000000
|
|
3 0 0 1 1
|
|
0.6991194008 1.0000000000
|
|
4 0 0 1 1
|
|
1.3714788612 1.0000000000
|
|
5 0 0 1 1
|
|
2.5017289332 1.0000000000
|
|
6 0 0 1 1
|
|
5.0862659261 1.0000000000
|
|
7 1 1 1 1
|
|
0.1291789305 1.0000000000
|
|
8 1 1 1 1
|
|
0.2782894467 1.0000000000
|
|
9 1 1 1 1
|
|
0.8185445745 1.0000000000
|
|
10 1 1 1 1
|
|
1.4395327439 1.0000000000
|
|
11 1 1 1 1
|
|
2.7523885253 1.0000000000
|
|
12 2 2 1 1
|
|
0.1552141579 1.0000000000
|
|
13 2 2 1 1
|
|
0.4158361735 1.0000000000
|
|
14 2 2 1 1
|
|
1.1317749166 1.0000000000
|
|
15 2 2 1 1
|
|
1.5832166071 1.0000000000
|
|
16 2 2 1 1
|
|
4.1623921362 1.0000000000
|
|
17 3 3 1 1
|
|
0.1751421939 1.0000000000
|
|
18 3 3 1 1
|
|
0.3852957859 1.0000000000
|
|
19 3 3 1 1
|
|
1.1537140975 1.0000000000
|
|
20 3 3 1 1
|
|
1.7843456039 1.0000000000
|
|
21 4 4 1 1
|
|
0.2372007881 1.0000000000
|
|
22 4 4 1 1
|
|
0.8096134772 1.0000000000
|
|
23 4 4 1 1
|
|
1.8994247120 1.0000000000
|
|
24 5 5 1 1
|
|
0.4376656723 1.0000000000
|
|
25 5 5 1 1
|
|
1.4107747190 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.7e-06
|
|
Nb RI_130_7_7_5_4_3_2_0_1.7e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.1291722388 1.0000000000
|
|
2 0 0 1 1
|
|
0.2425045607 1.0000000000
|
|
3 0 0 1 1
|
|
0.4558190942 1.0000000000
|
|
4 0 0 1 1
|
|
0.8623523402 1.0000000000
|
|
5 0 0 1 1
|
|
1.6239857963 1.0000000000
|
|
6 0 0 1 1
|
|
3.0504032952 1.0000000000
|
|
7 0 0 1 1
|
|
5.7356988626 1.0000000000
|
|
8 1 1 1 1
|
|
0.1274845358 1.0000000000
|
|
9 1 1 1 1
|
|
0.2354509719 1.0000000000
|
|
10 1 1 1 1
|
|
0.4516624503 1.0000000000
|
|
11 1 1 1 1
|
|
0.8464441689 1.0000000000
|
|
12 1 1 1 1
|
|
1.6000508363 1.0000000000
|
|
13 1 1 1 1
|
|
3.0058350060 1.0000000000
|
|
14 1 1 1 1
|
|
5.6565995870 1.0000000000
|
|
15 2 2 1 1
|
|
0.1568724886 1.0000000000
|
|
16 2 2 1 1
|
|
0.4325898554 1.0000000000
|
|
17 2 2 1 1
|
|
1.1122479115 1.0000000000
|
|
18 2 2 1 1
|
|
1.7063653953 1.0000000000
|
|
19 2 2 1 1
|
|
4.0667129432 1.0000000000
|
|
20 3 3 1 1
|
|
0.1778962662 1.0000000000
|
|
21 3 3 1 1
|
|
0.4084883618 1.0000000000
|
|
22 3 3 1 1
|
|
1.0406313289 1.0000000000
|
|
23 3 3 1 1
|
|
1.8045713438 1.0000000000
|
|
24 4 4 1 1
|
|
0.2214977101 1.0000000000
|
|
25 4 4 1 1
|
|
0.7474599704 1.0000000000
|
|
26 4 4 1 1
|
|
1.7242490232 1.0000000000
|
|
27 5 5 1 1
|
|
0.4097476158 1.0000000000
|
|
28 5 5 1 1
|
|
1.3241900250 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 6.3e-07
|
|
Nb RI_142_7_7_6_5_3_2_0_6.3e-07
|
|
30
|
|
1 0 0 1 1
|
|
0.1276978555 1.0000000000
|
|
2 0 0 1 1
|
|
0.2416570902 1.0000000000
|
|
3 0 0 1 1
|
|
0.4667091382 1.0000000000
|
|
4 0 0 1 1
|
|
0.8918248942 1.0000000000
|
|
5 0 0 1 1
|
|
1.6546369675 1.0000000000
|
|
6 0 0 1 1
|
|
3.0627735611 1.0000000000
|
|
7 0 0 1 1
|
|
5.7299114057 1.0000000000
|
|
8 1 1 1 1
|
|
0.1226579704 1.0000000000
|
|
9 1 1 1 1
|
|
0.2407703091 1.0000000000
|
|
10 1 1 1 1
|
|
0.4623481669 1.0000000000
|
|
11 1 1 1 1
|
|
0.8660298816 1.0000000000
|
|
12 1 1 1 1
|
|
1.6308746237 1.0000000000
|
|
13 1 1 1 1
|
|
3.0349035379 1.0000000000
|
|
14 1 1 1 1
|
|
5.6590298419 1.0000000000
|
|
15 2 2 1 1
|
|
0.1446768989 1.0000000000
|
|
16 2 2 1 1
|
|
0.3043709645 1.0000000000
|
|
17 2 2 1 1
|
|
0.6775975181 1.0000000000
|
|
18 2 2 1 1
|
|
1.4019160067 1.0000000000
|
|
19 2 2 1 1
|
|
2.1420432713 1.0000000000
|
|
20 2 2 1 1
|
|
4.7493230379 1.0000000000
|
|
21 3 3 1 1
|
|
0.1678646942 1.0000000000
|
|
22 3 3 1 1
|
|
0.3360789915 1.0000000000
|
|
23 3 3 1 1
|
|
1.1139972733 1.0000000000
|
|
24 3 3 1 1
|
|
1.8706279906 1.0000000000
|
|
25 3 3 1 1
|
|
4.3003575392 1.0000000000
|
|
26 4 4 1 1
|
|
0.2219680844 1.0000000000
|
|
27 4 4 1 1
|
|
0.8487129173 1.0000000000
|
|
28 4 4 1 1
|
|
1.7456236328 1.0000000000
|
|
29 5 5 1 1
|
|
0.4408871247 1.0000000000
|
|
30 5 5 1 1
|
|
1.4015074037 1.0000000000
|
|
|
|
# RI basis set for Nb, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.7e-07
|
|
Nb RI_163_7_8_6_6_3_3_0_2.7e-07
|
|
33
|
|
1 0 0 1 1
|
|
0.1278633170 1.0000000000
|
|
2 0 0 1 1
|
|
0.2418087546 1.0000000000
|
|
3 0 0 1 1
|
|
0.4630753253 1.0000000000
|
|
4 0 0 1 1
|
|
0.8809647932 1.0000000000
|
|
5 0 0 1 1
|
|
1.6445832118 1.0000000000
|
|
6 0 0 1 1
|
|
3.0624141647 1.0000000000
|
|
7 0 0 1 1
|
|
5.7382583251 1.0000000000
|
|
8 1 1 1 1
|
|
0.1264766188 1.0000000000
|
|
9 1 1 1 1
|
|
0.2194172334 1.0000000000
|
|
10 1 1 1 1
|
|
0.3797030881 1.0000000000
|
|
11 1 1 1 1
|
|
0.6539657464 1.0000000000
|
|
12 1 1 1 1
|
|
1.1262812764 1.0000000000
|
|
13 1 1 1 1
|
|
1.9411918653 1.0000000000
|
|
14 1 1 1 1
|
|
3.3409647339 1.0000000000
|
|
15 1 1 1 1
|
|
5.7419475692 1.0000000000
|
|
16 2 2 1 1
|
|
0.1405018600 1.0000000000
|
|
17 2 2 1 1
|
|
0.2977428873 1.0000000000
|
|
18 2 2 1 1
|
|
0.6573596057 1.0000000000
|
|
19 2 2 1 1
|
|
1.3660343747 1.0000000000
|
|
20 2 2 1 1
|
|
2.2191918442 1.0000000000
|
|
21 2 2 1 1
|
|
4.9265145389 1.0000000000
|
|
22 3 3 1 1
|
|
0.1387758610 1.0000000000
|
|
23 3 3 1 1
|
|
0.2749300730 1.0000000000
|
|
24 3 3 1 1
|
|
0.6486816507 1.0000000000
|
|
25 3 3 1 1
|
|
1.2231636789 1.0000000000
|
|
26 3 3 1 1
|
|
2.3099910934 1.0000000000
|
|
27 3 3 1 1
|
|
5.3133543602 1.0000000000
|
|
28 4 4 1 1
|
|
0.2174116915 1.0000000000
|
|
29 4 4 1 1
|
|
0.8358420931 1.0000000000
|
|
30 4 4 1 1
|
|
1.7700303510 1.0000000000
|
|
31 5 5 1 1
|
|
0.2508257727 1.0000000000
|
|
32 5 5 1 1
|
|
0.6949968572 1.0000000000
|
|
33 5 5 1 1
|
|
1.5168651883 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 2.4e-02
|
|
Mo RI_25_2_2_2_1_0_0_0_2.4e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.2774705148 1.0000000000
|
|
2 0 0 1 1
|
|
1.0153377769 1.0000000000
|
|
3 1 1 1 1
|
|
0.3516893309 1.0000000000
|
|
4 1 1 1 1
|
|
1.0570218419 1.0000000000
|
|
5 2 2 1 1
|
|
0.6038403285 1.0000000000
|
|
6 2 2 1 1
|
|
1.9274458222 1.0000000000
|
|
7 3 3 1 1
|
|
1.6143382747 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 8.4e-03
|
|
Mo RI_41_2_2_2_2_1_0_0_8.4e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.2297130690 1.0000000000
|
|
2 0 0 1 1
|
|
1.1218172279 1.0000000000
|
|
3 1 1 1 1
|
|
0.4467424053 1.0000000000
|
|
4 1 1 1 1
|
|
1.0911369774 1.0000000000
|
|
5 2 2 1 1
|
|
0.6415475515 1.0000000000
|
|
6 2 2 1 1
|
|
1.5321144738 1.0000000000
|
|
7 3 3 1 1
|
|
0.6231093911 1.0000000000
|
|
8 3 3 1 1
|
|
2.0927700238 1.0000000000
|
|
9 4 4 1 1
|
|
1.5177379702 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 2.9e-03
|
|
Mo RI_52_5_3_3_2_1_0_0_2.9e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1428678768 1.0000000000
|
|
2 0 0 1 1
|
|
0.2653177001 1.0000000000
|
|
3 0 0 1 1
|
|
0.6072355630 1.0000000000
|
|
4 0 0 1 1
|
|
1.6502252984 1.0000000000
|
|
5 0 0 1 1
|
|
4.1762888097 1.0000000000
|
|
6 1 1 1 1
|
|
0.4663841091 1.0000000000
|
|
7 1 1 1 1
|
|
0.7809741538 1.0000000000
|
|
8 1 1 1 1
|
|
1.1170726914 1.0000000000
|
|
9 2 2 1 1
|
|
0.2880967276 1.0000000000
|
|
10 2 2 1 1
|
|
0.8032056121 1.0000000000
|
|
11 2 2 1 1
|
|
1.5029996468 1.0000000000
|
|
12 3 3 1 1
|
|
0.5602671734 1.0000000000
|
|
13 3 3 1 1
|
|
1.8606543359 1.0000000000
|
|
14 4 4 1 1
|
|
1.7990621213 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.4e-03
|
|
Mo RI_59_6_3_2_2_1_1_0_1.4e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1364099374 1.0000000000
|
|
2 0 0 1 1
|
|
0.2686954607 1.0000000000
|
|
3 0 0 1 1
|
|
0.5257905364 1.0000000000
|
|
4 0 0 1 1
|
|
1.0499141848 1.0000000000
|
|
5 0 0 1 1
|
|
2.1362036265 1.0000000000
|
|
6 0 0 1 1
|
|
4.3038893894 1.0000000000
|
|
7 1 1 1 1
|
|
0.4443661208 1.0000000000
|
|
8 1 1 1 1
|
|
0.7273056833 1.0000000000
|
|
9 1 1 1 1
|
|
1.0842057993 1.0000000000
|
|
10 2 2 1 1
|
|
0.9577938213 1.0000000000
|
|
11 2 2 1 1
|
|
1.2726825767 1.0000000000
|
|
12 3 3 1 1
|
|
0.6438166393 1.0000000000
|
|
13 3 3 1 1
|
|
1.5708978802 1.0000000000
|
|
14 4 4 1 1
|
|
1.8685423815 1.0000000000
|
|
15 5 5 1 1
|
|
0.9154089778 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 6.9e-04
|
|
Mo RI_72_4_4_3_3_1_1_0_6.9e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1766668816 1.0000000000
|
|
2 0 0 1 1
|
|
0.5850191389 1.0000000000
|
|
3 0 0 1 1
|
|
1.1636066130 1.0000000000
|
|
4 0 0 1 1
|
|
2.3767789708 1.0000000000
|
|
5 1 1 1 1
|
|
0.1503030567 1.0000000000
|
|
6 1 1 1 1
|
|
0.5918084326 1.0000000000
|
|
7 1 1 1 1
|
|
1.5226476143 1.0000000000
|
|
8 1 1 1 1
|
|
2.6969629784 1.0000000000
|
|
9 2 2 1 1
|
|
0.3588329397 1.0000000000
|
|
10 2 2 1 1
|
|
0.6835859837 1.0000000000
|
|
11 2 2 1 1
|
|
1.3022378214 1.0000000000
|
|
12 3 3 1 1
|
|
0.1997242168 1.0000000000
|
|
13 3 3 1 1
|
|
0.8809921329 1.0000000000
|
|
14 3 3 1 1
|
|
1.8011167279 1.0000000000
|
|
15 4 4 1 1
|
|
1.8381011021 1.0000000000
|
|
16 5 5 1 1
|
|
1.0945850850 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 2.4e-04
|
|
Mo RI_83_6_4_3_3_2_1_0_2.4e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1344950776 1.0000000000
|
|
2 0 0 1 1
|
|
0.2635615035 1.0000000000
|
|
3 0 0 1 1
|
|
0.5235314010 1.0000000000
|
|
4 0 0 1 1
|
|
1.0640094150 1.0000000000
|
|
5 0 0 1 1
|
|
2.1553889123 1.0000000000
|
|
6 0 0 1 1
|
|
4.3058500103 1.0000000000
|
|
7 1 1 1 1
|
|
0.1487572048 1.0000000000
|
|
8 1 1 1 1
|
|
0.5905402349 1.0000000000
|
|
9 1 1 1 1
|
|
1.5139897282 1.0000000000
|
|
10 1 1 1 1
|
|
2.5950043974 1.0000000000
|
|
11 2 2 1 1
|
|
0.3558677037 1.0000000000
|
|
12 2 2 1 1
|
|
0.8111613030 1.0000000000
|
|
13 2 2 1 1
|
|
1.4722834652 1.0000000000
|
|
14 3 3 1 1
|
|
0.1981246871 1.0000000000
|
|
15 3 3 1 1
|
|
0.9114889750 1.0000000000
|
|
16 3 3 1 1
|
|
1.7899146347 1.0000000000
|
|
17 4 4 1 1
|
|
0.4629882637 1.0000000000
|
|
18 4 4 1 1
|
|
1.8858822242 1.0000000000
|
|
19 5 5 1 1
|
|
1.1044060881 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.2e-04
|
|
Mo RI_91_6_5_4_3_2_1_0_1.2e-04
|
|
21
|
|
1 0 0 1 1
|
|
0.1340647103 1.0000000000
|
|
2 0 0 1 1
|
|
0.2629536148 1.0000000000
|
|
3 0 0 1 1
|
|
0.5331362650 1.0000000000
|
|
4 0 0 1 1
|
|
1.0844042408 1.0000000000
|
|
5 0 0 1 1
|
|
2.1466478508 1.0000000000
|
|
6 0 0 1 1
|
|
4.2310926640 1.0000000000
|
|
7 1 1 1 1
|
|
0.1577142852 1.0000000000
|
|
8 1 1 1 1
|
|
0.3497910993 1.0000000000
|
|
9 1 1 1 1
|
|
0.7064270989 1.0000000000
|
|
10 1 1 1 1
|
|
1.4340440053 1.0000000000
|
|
11 1 1 1 1
|
|
3.2574082463 1.0000000000
|
|
12 2 2 1 1
|
|
0.1821328610 1.0000000000
|
|
13 2 2 1 1
|
|
0.5422690754 1.0000000000
|
|
14 2 2 1 1
|
|
1.2062698471 1.0000000000
|
|
15 2 2 1 1
|
|
2.3514743656 1.0000000000
|
|
16 3 3 1 1
|
|
0.2799242460 1.0000000000
|
|
17 3 3 1 1
|
|
0.9032586160 1.0000000000
|
|
18 3 3 1 1
|
|
1.8349176110 1.0000000000
|
|
19 4 4 1 1
|
|
0.5780962020 1.0000000000
|
|
20 4 4 1 1
|
|
1.6561481727 1.0000000000
|
|
21 5 5 1 1
|
|
1.1252898446 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 3.5e-05
|
|
Mo RI_106_6_4_4_4_2_2_0_3.5e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1330356700 1.0000000000
|
|
2 0 0 1 1
|
|
0.2647377455 1.0000000000
|
|
3 0 0 1 1
|
|
0.5401920420 1.0000000000
|
|
4 0 0 1 1
|
|
1.0849048682 1.0000000000
|
|
5 0 0 1 1
|
|
2.1336585691 1.0000000000
|
|
6 0 0 1 1
|
|
4.2150999473 1.0000000000
|
|
7 1 1 1 1
|
|
0.1849832807 1.0000000000
|
|
8 1 1 1 1
|
|
0.5936205504 1.0000000000
|
|
9 1 1 1 1
|
|
1.6097732372 1.0000000000
|
|
10 1 1 1 1
|
|
2.4130702407 1.0000000000
|
|
11 2 2 1 1
|
|
0.1883505107 1.0000000000
|
|
12 2 2 1 1
|
|
0.4471928946 1.0000000000
|
|
13 2 2 1 1
|
|
1.1797256158 1.0000000000
|
|
14 2 2 1 1
|
|
1.7874013499 1.0000000000
|
|
15 3 3 1 1
|
|
0.1882861515 1.0000000000
|
|
16 3 3 1 1
|
|
0.4414157501 1.0000000000
|
|
17 3 3 1 1
|
|
0.8913050519 1.0000000000
|
|
18 3 3 1 1
|
|
1.9187810098 1.0000000000
|
|
19 4 4 1 1
|
|
0.6101752167 1.0000000000
|
|
20 4 4 1 1
|
|
1.5899692450 1.0000000000
|
|
21 5 5 1 1
|
|
0.3298396176 1.0000000000
|
|
22 5 5 1 1
|
|
1.1634680607 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.6e-05
|
|
Mo RI_113_5_6_4_3_3_2_0_1.6e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1278884171 1.0000000000
|
|
2 0 0 1 1
|
|
0.3692183790 1.0000000000
|
|
3 0 0 1 1
|
|
0.9067675721 1.0000000000
|
|
4 0 0 1 1
|
|
1.6207643864 1.0000000000
|
|
5 0 0 1 1
|
|
3.3177538743 1.0000000000
|
|
6 1 1 1 1
|
|
0.1387680786 1.0000000000
|
|
7 1 1 1 1
|
|
0.2677640095 1.0000000000
|
|
8 1 1 1 1
|
|
0.5508288445 1.0000000000
|
|
9 1 1 1 1
|
|
1.0972087507 1.0000000000
|
|
10 1 1 1 1
|
|
2.1262746600 1.0000000000
|
|
11 1 1 1 1
|
|
4.1910835711 1.0000000000
|
|
12 2 2 1 1
|
|
0.1637674764 1.0000000000
|
|
13 2 2 1 1
|
|
0.4225304808 1.0000000000
|
|
14 2 2 1 1
|
|
1.0959406820 1.0000000000
|
|
15 2 2 1 1
|
|
2.0581124336 1.0000000000
|
|
16 3 3 1 1
|
|
0.2795078554 1.0000000000
|
|
17 3 3 1 1
|
|
0.9674253523 1.0000000000
|
|
18 3 3 1 1
|
|
1.7917151262 1.0000000000
|
|
19 4 4 1 1
|
|
0.2212169420 1.0000000000
|
|
20 4 4 1 1
|
|
0.6438328526 1.0000000000
|
|
21 4 4 1 1
|
|
1.5030362589 1.0000000000
|
|
22 5 5 1 1
|
|
0.3480251511 1.0000000000
|
|
23 5 5 1 1
|
|
1.2719936726 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 7.6e-06
|
|
Mo RI_121_5_5_4_3_3_3_0_7.6e-06
|
|
23
|
|
1 0 0 1 1
|
|
0.1409513228 1.0000000000
|
|
2 0 0 1 1
|
|
0.3923835892 1.0000000000
|
|
3 0 0 1 1
|
|
0.9444455683 1.0000000000
|
|
4 0 0 1 1
|
|
1.5385566053 1.0000000000
|
|
5 0 0 1 1
|
|
2.9411017064 1.0000000000
|
|
6 1 1 1 1
|
|
0.1619462447 1.0000000000
|
|
7 1 1 1 1
|
|
0.3772479936 1.0000000000
|
|
8 1 1 1 1
|
|
0.8834698961 1.0000000000
|
|
9 1 1 1 1
|
|
1.4681725472 1.0000000000
|
|
10 1 1 1 1
|
|
2.9051990262 1.0000000000
|
|
11 2 2 1 1
|
|
0.1793142498 1.0000000000
|
|
12 2 2 1 1
|
|
0.4962990965 1.0000000000
|
|
13 2 2 1 1
|
|
1.2629335447 1.0000000000
|
|
14 2 2 1 1
|
|
1.7071478353 1.0000000000
|
|
15 3 3 1 1
|
|
0.2554988833 1.0000000000
|
|
16 3 3 1 1
|
|
0.9786611819 1.0000000000
|
|
17 3 3 1 1
|
|
1.6678598552 1.0000000000
|
|
18 4 4 1 1
|
|
0.2522622489 1.0000000000
|
|
19 4 4 1 1
|
|
0.6403523794 1.0000000000
|
|
20 4 4 1 1
|
|
1.6245034869 1.0000000000
|
|
21 5 5 1 1
|
|
0.2986627015 1.0000000000
|
|
22 5 5 1 1
|
|
0.7309132759 1.0000000000
|
|
23 5 5 1 1
|
|
1.3509925012 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 3.4e-06
|
|
Mo RI_123_6_5_5_4_3_2_0_3.4e-06
|
|
25
|
|
1 0 0 1 1
|
|
0.1300267150 1.0000000000
|
|
2 0 0 1 1
|
|
0.2670916937 1.0000000000
|
|
3 0 0 1 1
|
|
0.5516092519 1.0000000000
|
|
4 0 0 1 1
|
|
1.0966999005 1.0000000000
|
|
5 0 0 1 1
|
|
2.0788245039 1.0000000000
|
|
6 0 0 1 1
|
|
4.0117479141 1.0000000000
|
|
7 1 1 1 1
|
|
0.1578227625 1.0000000000
|
|
8 1 1 1 1
|
|
0.3403653307 1.0000000000
|
|
9 1 1 1 1
|
|
0.8735621064 1.0000000000
|
|
10 1 1 1 1
|
|
1.5654738980 1.0000000000
|
|
11 1 1 1 1
|
|
3.0064421442 1.0000000000
|
|
12 2 2 1 1
|
|
0.1483187241 1.0000000000
|
|
13 2 2 1 1
|
|
0.3806715605 1.0000000000
|
|
14 2 2 1 1
|
|
0.9313674871 1.0000000000
|
|
15 2 2 1 1
|
|
1.6695099369 1.0000000000
|
|
16 2 2 1 1
|
|
3.1381471564 1.0000000000
|
|
17 3 3 1 1
|
|
0.2094317130 1.0000000000
|
|
18 3 3 1 1
|
|
0.3908360877 1.0000000000
|
|
19 3 3 1 1
|
|
1.1200769086 1.0000000000
|
|
20 3 3 1 1
|
|
1.9271951426 1.0000000000
|
|
21 4 4 1 1
|
|
0.2051480465 1.0000000000
|
|
22 4 4 1 1
|
|
0.6546466729 1.0000000000
|
|
23 4 4 1 1
|
|
1.8612080295 1.0000000000
|
|
24 5 5 1 1
|
|
0.5148194502 1.0000000000
|
|
25 5 5 1 1
|
|
1.3913771344 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.7e-06
|
|
Mo RI_134_6_5_5_4_3_3_0_1.7e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1301986361 1.0000000000
|
|
2 0 0 1 1
|
|
0.2691620122 1.0000000000
|
|
3 0 0 1 1
|
|
0.5629437220 1.0000000000
|
|
4 0 0 1 1
|
|
1.1119461580 1.0000000000
|
|
5 0 0 1 1
|
|
2.0300535103 1.0000000000
|
|
6 0 0 1 1
|
|
3.8366452555 1.0000000000
|
|
7 1 1 1 1
|
|
0.1468439604 1.0000000000
|
|
8 1 1 1 1
|
|
0.4025233106 1.0000000000
|
|
9 1 1 1 1
|
|
0.9947008944 1.0000000000
|
|
10 1 1 1 1
|
|
1.6544419636 1.0000000000
|
|
11 1 1 1 1
|
|
2.9703810761 1.0000000000
|
|
12 2 2 1 1
|
|
0.1560373266 1.0000000000
|
|
13 2 2 1 1
|
|
0.4031167095 1.0000000000
|
|
14 2 2 1 1
|
|
0.9817426387 1.0000000000
|
|
15 2 2 1 1
|
|
1.5917027841 1.0000000000
|
|
16 2 2 1 1
|
|
2.8675384151 1.0000000000
|
|
17 3 3 1 1
|
|
0.1740776971 1.0000000000
|
|
18 3 3 1 1
|
|
0.4656287828 1.0000000000
|
|
19 3 3 1 1
|
|
1.1903777951 1.0000000000
|
|
20 3 3 1 1
|
|
1.8330533423 1.0000000000
|
|
21 4 4 1 1
|
|
0.2274521092 1.0000000000
|
|
22 4 4 1 1
|
|
0.7144346849 1.0000000000
|
|
23 4 4 1 1
|
|
1.8267992963 1.0000000000
|
|
24 5 5 1 1
|
|
0.2262301771 1.0000000000
|
|
25 5 5 1 1
|
|
0.6208012096 1.0000000000
|
|
26 5 5 1 1
|
|
1.4487804736 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 8.0e-07
|
|
Mo RI_141_7_7_5_4_3_3_0_8.0e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1300483655 1.0000000000
|
|
2 0 0 1 1
|
|
0.2320989431 1.0000000000
|
|
3 0 0 1 1
|
|
0.4205028951 1.0000000000
|
|
4 0 0 1 1
|
|
0.7649572342 1.0000000000
|
|
5 0 0 1 1
|
|
1.3490904251 1.0000000000
|
|
6 0 0 1 1
|
|
2.3492235820 1.0000000000
|
|
7 0 0 1 1
|
|
4.1481519189 1.0000000000
|
|
8 1 1 1 1
|
|
0.1344458789 1.0000000000
|
|
9 1 1 1 1
|
|
0.2360713092 1.0000000000
|
|
10 1 1 1 1
|
|
0.4220972973 1.0000000000
|
|
11 1 1 1 1
|
|
0.7551419606 1.0000000000
|
|
12 1 1 1 1
|
|
1.3348021858 1.0000000000
|
|
13 1 1 1 1
|
|
2.3528297412 1.0000000000
|
|
14 1 1 1 1
|
|
4.1797118951 1.0000000000
|
|
15 2 2 1 1
|
|
0.1652985384 1.0000000000
|
|
16 2 2 1 1
|
|
0.4136489823 1.0000000000
|
|
17 2 2 1 1
|
|
1.0001645001 1.0000000000
|
|
18 2 2 1 1
|
|
1.6058216383 1.0000000000
|
|
19 2 2 1 1
|
|
2.7602643655 1.0000000000
|
|
20 3 3 1 1
|
|
0.1848641201 1.0000000000
|
|
21 3 3 1 1
|
|
0.4719685111 1.0000000000
|
|
22 3 3 1 1
|
|
1.2148001664 1.0000000000
|
|
23 3 3 1 1
|
|
1.7261876855 1.0000000000
|
|
24 4 4 1 1
|
|
0.2250148872 1.0000000000
|
|
25 4 4 1 1
|
|
0.7043683492 1.0000000000
|
|
26 4 4 1 1
|
|
1.8135891930 1.0000000000
|
|
27 5 5 1 1
|
|
0.2469199088 1.0000000000
|
|
28 5 5 1 1
|
|
0.6843635449 1.0000000000
|
|
29 5 5 1 1
|
|
1.5088192978 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 3.4e-07
|
|
Mo RI_156_7_8_6_5_3_3_0_3.4e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.1229688277 1.0000000000
|
|
2 0 0 1 1
|
|
0.2272409650 1.0000000000
|
|
3 0 0 1 1
|
|
0.4289883711 1.0000000000
|
|
4 0 0 1 1
|
|
0.7985779283 1.0000000000
|
|
5 0 0 1 1
|
|
1.3995412120 1.0000000000
|
|
6 0 0 1 1
|
|
2.3703867761 1.0000000000
|
|
7 0 0 1 1
|
|
4.0918833956 1.0000000000
|
|
8 1 1 1 1
|
|
0.1312699540 1.0000000000
|
|
9 1 1 1 1
|
|
0.2164081624 1.0000000000
|
|
10 1 1 1 1
|
|
0.3556998673 1.0000000000
|
|
11 1 1 1 1
|
|
0.5840942811 1.0000000000
|
|
12 1 1 1 1
|
|
0.9591811806 1.0000000000
|
|
13 1 1 1 1
|
|
1.5748571757 1.0000000000
|
|
14 1 1 1 1
|
|
2.5848100137 1.0000000000
|
|
15 1 1 1 1
|
|
4.2381907068 1.0000000000
|
|
16 2 2 1 1
|
|
0.1493910366 1.0000000000
|
|
17 2 2 1 1
|
|
0.2723564630 1.0000000000
|
|
18 2 2 1 1
|
|
0.5486543608 1.0000000000
|
|
19 2 2 1 1
|
|
1.2432118728 1.0000000000
|
|
20 2 2 1 1
|
|
2.1206525899 1.0000000000
|
|
21 2 2 1 1
|
|
3.9881798795 1.0000000000
|
|
22 3 3 1 1
|
|
0.1376351640 1.0000000000
|
|
23 3 3 1 1
|
|
0.2958324654 1.0000000000
|
|
24 3 3 1 1
|
|
0.6919668067 1.0000000000
|
|
25 3 3 1 1
|
|
1.4994785433 1.0000000000
|
|
26 3 3 1 1
|
|
2.1508350214 1.0000000000
|
|
27 4 4 1 1
|
|
0.2408706287 1.0000000000
|
|
28 4 4 1 1
|
|
0.7259330381 1.0000000000
|
|
29 4 4 1 1
|
|
1.7605764638 1.0000000000
|
|
30 5 5 1 1
|
|
0.2796700663 1.0000000000
|
|
31 5 5 1 1
|
|
0.8134892125 1.0000000000
|
|
32 5 5 1 1
|
|
1.7530017791 1.0000000000
|
|
|
|
# RI basis set for Mo, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.4e-07
|
|
Mo RI_165_7_8_6_5_4_3_0_1.4e-07
|
|
33
|
|
1 0 0 1 1
|
|
0.1127887311 1.0000000000
|
|
2 0 0 1 1
|
|
0.2180571611 1.0000000000
|
|
3 0 0 1 1
|
|
0.4263182744 1.0000000000
|
|
4 0 0 1 1
|
|
0.8010917358 1.0000000000
|
|
5 0 0 1 1
|
|
1.4164798728 1.0000000000
|
|
6 0 0 1 1
|
|
2.3866226934 1.0000000000
|
|
7 0 0 1 1
|
|
4.0652676108 1.0000000000
|
|
8 1 1 1 1
|
|
0.1287032230 1.0000000000
|
|
9 1 1 1 1
|
|
0.2141934005 1.0000000000
|
|
10 1 1 1 1
|
|
0.3530512103 1.0000000000
|
|
11 1 1 1 1
|
|
0.5808246856 1.0000000000
|
|
12 1 1 1 1
|
|
0.9545368767 1.0000000000
|
|
13 1 1 1 1
|
|
1.5687795081 1.0000000000
|
|
14 1 1 1 1
|
|
2.5821669663 1.0000000000
|
|
15 1 1 1 1
|
|
4.2424528860 1.0000000000
|
|
16 2 2 1 1
|
|
0.1450676691 1.0000000000
|
|
17 2 2 1 1
|
|
0.2747017702 1.0000000000
|
|
18 2 2 1 1
|
|
0.5625318511 1.0000000000
|
|
19 2 2 1 1
|
|
1.2662924171 1.0000000000
|
|
20 2 2 1 1
|
|
2.0842222050 1.0000000000
|
|
21 2 2 1 1
|
|
3.7554051232 1.0000000000
|
|
22 3 3 1 1
|
|
0.1470984361 1.0000000000
|
|
23 3 3 1 1
|
|
0.3138758861 1.0000000000
|
|
24 3 3 1 1
|
|
0.6896328431 1.0000000000
|
|
25 3 3 1 1
|
|
1.5067821678 1.0000000000
|
|
26 3 3 1 1
|
|
2.2022044719 1.0000000000
|
|
27 4 4 1 1
|
|
0.1948457911 1.0000000000
|
|
28 4 4 1 1
|
|
0.4686250424 1.0000000000
|
|
29 4 4 1 1
|
|
1.0147600695 1.0000000000
|
|
30 4 4 1 1
|
|
1.8899250683 1.0000000000
|
|
31 5 5 1 1
|
|
0.2631060904 1.0000000000
|
|
32 5 5 1 1
|
|
0.6412061170 1.0000000000
|
|
33 5 5 1 1
|
|
1.6845526206 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.4e-02
|
|
Tc RI_29_3_3_2_1_0_0_0_2.4e-02
|
|
9
|
|
1 0 0 1 1
|
|
0.3418742716 1.0000000000
|
|
2 0 0 1 1
|
|
0.4659116778 1.0000000000
|
|
3 0 0 1 1
|
|
0.8167801775 1.0000000000
|
|
4 1 1 1 1
|
|
0.1808693146 1.0000000000
|
|
5 1 1 1 1
|
|
0.4495438733 1.0000000000
|
|
6 1 1 1 1
|
|
1.1916595202 1.0000000000
|
|
7 2 2 1 1
|
|
0.2754367387 1.0000000000
|
|
8 2 2 1 1
|
|
1.7936312017 1.0000000000
|
|
9 3 3 1 1
|
|
1.4740380368 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.2e-02
|
|
Tc RI_40_2_3_3_2_0_0_0_1.2e-02
|
|
10
|
|
1 0 0 1 1
|
|
0.3718785399 1.0000000000
|
|
2 0 0 1 1
|
|
1.0271367821 1.0000000000
|
|
3 1 1 1 1
|
|
0.1678543025 1.0000000000
|
|
4 1 1 1 1
|
|
0.3695172791 1.0000000000
|
|
5 1 1 1 1
|
|
1.3251321779 1.0000000000
|
|
6 2 2 1 1
|
|
0.2035667041 1.0000000000
|
|
7 2 2 1 1
|
|
0.5597427444 1.0000000000
|
|
8 2 2 1 1
|
|
2.3451005523 1.0000000000
|
|
9 3 3 1 1
|
|
0.4401855003 1.0000000000
|
|
10 3 3 1 1
|
|
2.2449481889 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 5.7e-03
|
|
Tc RI_49_2_3_3_2_1_0_0_5.7e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.2373558793 1.0000000000
|
|
2 0 0 1 1
|
|
1.1328537714 1.0000000000
|
|
3 1 1 1 1
|
|
0.2316530727 1.0000000000
|
|
4 1 1 1 1
|
|
0.4982064404 1.0000000000
|
|
5 1 1 1 1
|
|
1.1617213530 1.0000000000
|
|
6 2 2 1 1
|
|
0.2230641706 1.0000000000
|
|
7 2 2 1 1
|
|
0.7910228031 1.0000000000
|
|
8 2 2 1 1
|
|
1.5516528625 1.0000000000
|
|
9 3 3 1 1
|
|
0.4213871928 1.0000000000
|
|
10 3 3 1 1
|
|
1.8771007539 1.0000000000
|
|
11 4 4 1 1
|
|
1.4324889318 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.5e-03
|
|
Tc RI_61_4_4_3_3_1_0_0_2.5e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1037750671 1.0000000000
|
|
2 0 0 1 1
|
|
0.3527281933 1.0000000000
|
|
3 0 0 1 1
|
|
1.0778829106 1.0000000000
|
|
4 0 0 1 1
|
|
2.5048185466 1.0000000000
|
|
5 1 1 1 1
|
|
0.1720026107 1.0000000000
|
|
6 1 1 1 1
|
|
0.2862459164 1.0000000000
|
|
7 1 1 1 1
|
|
1.5761163349 1.0000000000
|
|
8 1 1 1 1
|
|
3.7124561626 1.0000000000
|
|
9 2 2 1 1
|
|
0.1976903981 1.0000000000
|
|
10 2 2 1 1
|
|
0.8733594182 1.0000000000
|
|
11 2 2 1 1
|
|
1.2594707424 1.0000000000
|
|
12 3 3 1 1
|
|
0.2408589748 1.0000000000
|
|
13 3 3 1 1
|
|
0.4754157299 1.0000000000
|
|
14 3 3 1 1
|
|
2.2073146885 1.0000000000
|
|
15 4 4 1 1
|
|
2.1233540904 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.2e-03
|
|
Tc RI_69_4_3_3_3_1_1_0_1.2e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1136390931 1.0000000000
|
|
2 0 0 1 1
|
|
0.4785792710 1.0000000000
|
|
3 0 0 1 1
|
|
0.9937099992 1.0000000000
|
|
4 0 0 1 1
|
|
2.9632994773 1.0000000000
|
|
5 1 1 1 1
|
|
0.1960103553 1.0000000000
|
|
6 1 1 1 1
|
|
0.5987222639 1.0000000000
|
|
7 1 1 1 1
|
|
1.2112077367 1.0000000000
|
|
8 2 2 1 1
|
|
0.2039779818 1.0000000000
|
|
9 2 2 1 1
|
|
0.8439715294 1.0000000000
|
|
10 2 2 1 1
|
|
1.5172817933 1.0000000000
|
|
11 3 3 1 1
|
|
0.2516207003 1.0000000000
|
|
12 3 3 1 1
|
|
0.7854318683 1.0000000000
|
|
13 3 3 1 1
|
|
2.2992648033 1.0000000000
|
|
14 4 4 1 1
|
|
2.1805339036 1.0000000000
|
|
15 5 5 1 1
|
|
1.0819358097 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 5.9e-04
|
|
Tc RI_77_4_4_4_3_1_1_0_5.9e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1356326417 1.0000000000
|
|
2 0 0 1 1
|
|
0.3113002565 1.0000000000
|
|
3 0 0 1 1
|
|
0.7132150010 1.0000000000
|
|
4 0 0 1 1
|
|
1.6165740098 1.0000000000
|
|
5 1 1 1 1
|
|
0.1537630733 1.0000000000
|
|
6 1 1 1 1
|
|
0.6371702312 1.0000000000
|
|
7 1 1 1 1
|
|
1.2530223871 1.0000000000
|
|
8 1 1 1 1
|
|
2.8065707819 1.0000000000
|
|
9 2 2 1 1
|
|
0.1500269631 1.0000000000
|
|
10 2 2 1 1
|
|
0.4192081862 1.0000000000
|
|
11 2 2 1 1
|
|
1.4584221213 1.0000000000
|
|
12 2 2 1 1
|
|
1.7576475167 1.0000000000
|
|
13 3 3 1 1
|
|
0.2331454574 1.0000000000
|
|
14 3 3 1 1
|
|
0.8858879227 1.0000000000
|
|
15 3 3 1 1
|
|
2.0558097982 1.0000000000
|
|
16 4 4 1 1
|
|
1.8473422607 1.0000000000
|
|
17 5 5 1 1
|
|
1.1834895815 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.6e-04
|
|
Tc RI_87_5_4_4_3_2_1_0_2.6e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1284785524 1.0000000000
|
|
2 0 0 1 1
|
|
0.3348219376 1.0000000000
|
|
3 0 0 1 1
|
|
0.8824921155 1.0000000000
|
|
4 0 0 1 1
|
|
2.0505656535 1.0000000000
|
|
5 0 0 1 1
|
|
4.9169088652 1.0000000000
|
|
6 1 1 1 1
|
|
0.1658051533 1.0000000000
|
|
7 1 1 1 1
|
|
0.4479392879 1.0000000000
|
|
8 1 1 1 1
|
|
1.1430874924 1.0000000000
|
|
9 1 1 1 1
|
|
2.6340593776 1.0000000000
|
|
10 2 2 1 1
|
|
0.1585731129 1.0000000000
|
|
11 2 2 1 1
|
|
0.3980966564 1.0000000000
|
|
12 2 2 1 1
|
|
1.2188907206 1.0000000000
|
|
13 2 2 1 1
|
|
2.1075432443 1.0000000000
|
|
14 3 3 1 1
|
|
0.2424829775 1.0000000000
|
|
15 3 3 1 1
|
|
0.9174580477 1.0000000000
|
|
16 3 3 1 1
|
|
1.7325790781 1.0000000000
|
|
17 4 4 1 1
|
|
0.3784904280 1.0000000000
|
|
18 4 4 1 1
|
|
1.8251972296 1.0000000000
|
|
19 5 5 1 1
|
|
1.4682629190 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 8.9e-05
|
|
Tc RI_90_5_5_4_3_2_1_0_8.9e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.1258426415 1.0000000000
|
|
2 0 0 1 1
|
|
0.3307256951 1.0000000000
|
|
3 0 0 1 1
|
|
0.8578887644 1.0000000000
|
|
4 0 0 1 1
|
|
1.8251373445 1.0000000000
|
|
5 0 0 1 1
|
|
4.3514211218 1.0000000000
|
|
6 1 1 1 1
|
|
0.1459162196 1.0000000000
|
|
7 1 1 1 1
|
|
0.3496955444 1.0000000000
|
|
8 1 1 1 1
|
|
0.7830267656 1.0000000000
|
|
9 1 1 1 1
|
|
1.6503235731 1.0000000000
|
|
10 1 1 1 1
|
|
4.2792613007 1.0000000000
|
|
11 2 2 1 1
|
|
0.1419886916 1.0000000000
|
|
12 2 2 1 1
|
|
0.3638844904 1.0000000000
|
|
13 2 2 1 1
|
|
1.2636979820 1.0000000000
|
|
14 2 2 1 1
|
|
1.8160852573 1.0000000000
|
|
15 3 3 1 1
|
|
0.2297403796 1.0000000000
|
|
16 3 3 1 1
|
|
1.0267050419 1.0000000000
|
|
17 3 3 1 1
|
|
1.8487215162 1.0000000000
|
|
18 4 4 1 1
|
|
0.3875304352 1.0000000000
|
|
19 4 4 1 1
|
|
1.7579644268 1.0000000000
|
|
20 5 5 1 1
|
|
1.2900350471 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.0e-05
|
|
Tc RI_108_5_5_4_4_2_2_0_2.0e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1290584920 1.0000000000
|
|
2 0 0 1 1
|
|
0.3268337641 1.0000000000
|
|
3 0 0 1 1
|
|
0.8303334130 1.0000000000
|
|
4 0 0 1 1
|
|
1.6177907787 1.0000000000
|
|
5 0 0 1 1
|
|
3.7395369056 1.0000000000
|
|
6 1 1 1 1
|
|
0.1489299403 1.0000000000
|
|
7 1 1 1 1
|
|
0.3670064842 1.0000000000
|
|
8 1 1 1 1
|
|
0.8290293966 1.0000000000
|
|
9 1 1 1 1
|
|
1.8713846386 1.0000000000
|
|
10 1 1 1 1
|
|
4.2382131273 1.0000000000
|
|
11 2 2 1 1
|
|
0.1369955271 1.0000000000
|
|
12 2 2 1 1
|
|
0.3268772483 1.0000000000
|
|
13 2 2 1 1
|
|
1.3971213697 1.0000000000
|
|
14 2 2 1 1
|
|
1.7377654587 1.0000000000
|
|
15 3 3 1 1
|
|
0.2182566483 1.0000000000
|
|
16 3 3 1 1
|
|
0.5000142736 1.0000000000
|
|
17 3 3 1 1
|
|
1.1828222975 1.0000000000
|
|
18 3 3 1 1
|
|
2.3617787951 1.0000000000
|
|
19 4 4 1 1
|
|
0.5002362492 1.0000000000
|
|
20 4 4 1 1
|
|
1.7021786711 1.0000000000
|
|
21 5 5 1 1
|
|
0.3535645050 1.0000000000
|
|
22 5 5 1 1
|
|
1.4748023268 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 3.6e-06
|
|
Tc RI_123_6_5_5_4_3_2_0_3.6e-06
|
|
25
|
|
1 0 0 1 1
|
|
0.1321062714 1.0000000000
|
|
2 0 0 1 1
|
|
0.2878188386 1.0000000000
|
|
3 0 0 1 1
|
|
0.6352828773 1.0000000000
|
|
4 0 0 1 1
|
|
1.2904124857 1.0000000000
|
|
5 0 0 1 1
|
|
2.4448454076 1.0000000000
|
|
6 0 0 1 1
|
|
4.8021667579 1.0000000000
|
|
7 1 1 1 1
|
|
0.1418186602 1.0000000000
|
|
8 1 1 1 1
|
|
0.3414881334 1.0000000000
|
|
9 1 1 1 1
|
|
0.9704066148 1.0000000000
|
|
10 1 1 1 1
|
|
1.6145230466 1.0000000000
|
|
11 1 1 1 1
|
|
3.6768247942 1.0000000000
|
|
12 2 2 1 1
|
|
0.1198176376 1.0000000000
|
|
13 2 2 1 1
|
|
0.2983883903 1.0000000000
|
|
14 2 2 1 1
|
|
1.0191489032 1.0000000000
|
|
15 2 2 1 1
|
|
1.6695230511 1.0000000000
|
|
16 2 2 1 1
|
|
3.7429100780 1.0000000000
|
|
17 3 3 1 1
|
|
0.2070955714 1.0000000000
|
|
18 3 3 1 1
|
|
0.4136456265 1.0000000000
|
|
19 3 3 1 1
|
|
1.3374491271 1.0000000000
|
|
20 3 3 1 1
|
|
1.8132850862 1.0000000000
|
|
21 4 4 1 1
|
|
0.2207561399 1.0000000000
|
|
22 4 4 1 1
|
|
0.6289063208 1.0000000000
|
|
23 4 4 1 1
|
|
2.0187163804 1.0000000000
|
|
24 5 5 1 1
|
|
0.5828617729 1.0000000000
|
|
25 5 5 1 1
|
|
1.5621414182 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.7e-06
|
|
Tc RI_135_7_7_6_4_3_2_0_1.7e-06
|
|
29
|
|
1 0 0 1 1
|
|
0.1318529833 1.0000000000
|
|
2 0 0 1 1
|
|
0.2443370843 1.0000000000
|
|
3 0 0 1 1
|
|
0.4532473719 1.0000000000
|
|
4 0 0 1 1
|
|
0.8426376557 1.0000000000
|
|
5 0 0 1 1
|
|
1.5568756561 1.0000000000
|
|
6 0 0 1 1
|
|
2.8605124940 1.0000000000
|
|
7 0 0 1 1
|
|
5.2632417988 1.0000000000
|
|
8 1 1 1 1
|
|
0.1331304264 1.0000000000
|
|
9 1 1 1 1
|
|
0.2435372530 1.0000000000
|
|
10 1 1 1 1
|
|
0.4504828048 1.0000000000
|
|
11 1 1 1 1
|
|
0.8374011390 1.0000000000
|
|
12 1 1 1 1
|
|
1.5474621223 1.0000000000
|
|
13 1 1 1 1
|
|
2.8482459753 1.0000000000
|
|
14 1 1 1 1
|
|
5.2511455423 1.0000000000
|
|
15 2 2 1 1
|
|
0.1292157274 1.0000000000
|
|
16 2 2 1 1
|
|
0.2743448239 1.0000000000
|
|
17 2 2 1 1
|
|
0.5813877558 1.0000000000
|
|
18 2 2 1 1
|
|
1.2315586100 1.0000000000
|
|
19 2 2 1 1
|
|
2.5265369501 1.0000000000
|
|
20 2 2 1 1
|
|
5.2286744286 1.0000000000
|
|
21 3 3 1 1
|
|
0.1964576942 1.0000000000
|
|
22 3 3 1 1
|
|
0.4728014888 1.0000000000
|
|
23 3 3 1 1
|
|
1.3011435401 1.0000000000
|
|
24 3 3 1 1
|
|
1.7553509791 1.0000000000
|
|
25 4 4 1 1
|
|
0.1729463380 1.0000000000
|
|
26 4 4 1 1
|
|
0.6241685825 1.0000000000
|
|
27 4 4 1 1
|
|
1.8402403449 1.0000000000
|
|
28 5 5 1 1
|
|
0.4707846267 1.0000000000
|
|
29 5 5 1 1
|
|
1.5145950155 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 8.1e-07
|
|
Tc RI_143_6_7_6_4_4_2_0_8.1e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1345504483 1.0000000000
|
|
2 0 0 1 1
|
|
0.3102632358 1.0000000000
|
|
3 0 0 1 1
|
|
0.7214599708 1.0000000000
|
|
4 0 0 1 1
|
|
1.4675405164 1.0000000000
|
|
5 0 0 1 1
|
|
2.5572791364 1.0000000000
|
|
6 0 0 1 1
|
|
4.4097297951 1.0000000000
|
|
7 1 1 1 1
|
|
0.1313752931 1.0000000000
|
|
8 1 1 1 1
|
|
0.2452156015 1.0000000000
|
|
9 1 1 1 1
|
|
0.4542556458 1.0000000000
|
|
10 1 1 1 1
|
|
0.8778034568 1.0000000000
|
|
11 1 1 1 1
|
|
1.6064329208 1.0000000000
|
|
12 1 1 1 1
|
|
2.8512945299 1.0000000000
|
|
13 1 1 1 1
|
|
5.1695274922 1.0000000000
|
|
14 2 2 1 1
|
|
0.1174805895 1.0000000000
|
|
15 2 2 1 1
|
|
0.2675707348 1.0000000000
|
|
16 2 2 1 1
|
|
0.5696447179 1.0000000000
|
|
17 2 2 1 1
|
|
1.2132737884 1.0000000000
|
|
18 2 2 1 1
|
|
2.4799619636 1.0000000000
|
|
19 2 2 1 1
|
|
5.1574381243 1.0000000000
|
|
20 3 3 1 1
|
|
0.1854426925 1.0000000000
|
|
21 3 3 1 1
|
|
0.5043580692 1.0000000000
|
|
22 3 3 1 1
|
|
1.4724604581 1.0000000000
|
|
23 3 3 1 1
|
|
2.0605343413 1.0000000000
|
|
24 4 4 1 1
|
|
0.1424703982 1.0000000000
|
|
25 4 4 1 1
|
|
0.5530518375 1.0000000000
|
|
26 4 4 1 1
|
|
1.5364367724 1.0000000000
|
|
27 4 4 1 1
|
|
2.9137272252 1.0000000000
|
|
28 5 5 1 1
|
|
0.6270122244 1.0000000000
|
|
29 5 5 1 1
|
|
1.7077428350 1.0000000000
|
|
|
|
# RI basis set for Tc, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 3.5e-07
|
|
Tc RI_153_7_7_6_5_3_3_0_3.5e-07
|
|
31
|
|
1 0 0 1 1
|
|
0.1299668731 1.0000000000
|
|
2 0 0 1 1
|
|
0.2444641513 1.0000000000
|
|
3 0 0 1 1
|
|
0.4634800468 1.0000000000
|
|
4 0 0 1 1
|
|
0.8958835789 1.0000000000
|
|
5 0 0 1 1
|
|
1.6561671555 1.0000000000
|
|
6 0 0 1 1
|
|
2.9435218165 1.0000000000
|
|
7 0 0 1 1
|
|
5.2489276185 1.0000000000
|
|
8 1 1 1 1
|
|
0.1247898737 1.0000000000
|
|
9 1 1 1 1
|
|
0.2479161130 1.0000000000
|
|
10 1 1 1 1
|
|
0.4649080273 1.0000000000
|
|
11 1 1 1 1
|
|
0.8695734679 1.0000000000
|
|
12 1 1 1 1
|
|
1.5604276963 1.0000000000
|
|
13 1 1 1 1
|
|
2.7234240695 1.0000000000
|
|
14 1 1 1 1
|
|
4.8631119854 1.0000000000
|
|
15 2 2 1 1
|
|
0.1160955177 1.0000000000
|
|
16 2 2 1 1
|
|
0.2636218828 1.0000000000
|
|
17 2 2 1 1
|
|
0.5923742016 1.0000000000
|
|
18 2 2 1 1
|
|
1.3741249061 1.0000000000
|
|
19 2 2 1 1
|
|
2.4846123776 1.0000000000
|
|
20 2 2 1 1
|
|
5.0302779679 1.0000000000
|
|
21 3 3 1 1
|
|
0.1574076058 1.0000000000
|
|
22 3 3 1 1
|
|
0.3454841195 1.0000000000
|
|
23 3 3 1 1
|
|
0.7920212973 1.0000000000
|
|
24 3 3 1 1
|
|
1.7847256334 1.0000000000
|
|
25 3 3 1 1
|
|
2.7626922175 1.0000000000
|
|
26 4 4 1 1
|
|
0.2060871383 1.0000000000
|
|
27 4 4 1 1
|
|
0.6379964383 1.0000000000
|
|
28 4 4 1 1
|
|
1.8524771346 1.0000000000
|
|
29 5 5 1 1
|
|
0.2947252113 1.0000000000
|
|
30 5 5 1 1
|
|
0.8646769369 1.0000000000
|
|
31 5 5 1 1
|
|
2.0088961828 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.8e-02
|
|
Ru RI_32_2_2_2_2_0_0_0_1.8e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.4141911271 1.0000000000
|
|
2 0 0 1 1
|
|
0.7304296973 1.0000000000
|
|
3 1 1 1 1
|
|
0.4043907112 1.0000000000
|
|
4 1 1 1 1
|
|
1.4264816331 1.0000000000
|
|
5 2 2 1 1
|
|
0.5372330814 1.0000000000
|
|
6 2 2 1 1
|
|
2.1279515474 1.0000000000
|
|
7 3 3 1 1
|
|
0.6009311397 1.0000000000
|
|
8 3 3 1 1
|
|
2.5173638607 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 8.4e-03
|
|
Ru RI_44_2_3_2_2_1_0_0_8.4e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.3430138202 1.0000000000
|
|
2 0 0 1 1
|
|
0.4387906326 1.0000000000
|
|
3 1 1 1 1
|
|
0.3232585240 1.0000000000
|
|
4 1 1 1 1
|
|
0.5615040583 1.0000000000
|
|
5 1 1 1 1
|
|
1.1304904236 1.0000000000
|
|
6 2 2 1 1
|
|
0.7155511931 1.0000000000
|
|
7 2 2 1 1
|
|
1.9378746078 1.0000000000
|
|
8 3 3 1 1
|
|
0.6185192602 1.0000000000
|
|
9 3 3 1 1
|
|
2.2855119323 1.0000000000
|
|
10 4 4 1 1
|
|
3.5906648281 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 2.6e-03
|
|
Ru RI_57_4_3_2_2_1_1_0_2.6e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.2320320302 1.0000000000
|
|
2 0 0 1 1
|
|
0.5626921121 1.0000000000
|
|
3 0 0 1 1
|
|
0.8993843988 1.0000000000
|
|
4 0 0 1 1
|
|
2.7249722141 1.0000000000
|
|
5 1 1 1 1
|
|
0.3896414090 1.0000000000
|
|
6 1 1 1 1
|
|
0.7012001254 1.0000000000
|
|
7 1 1 1 1
|
|
0.9821415585 1.0000000000
|
|
8 2 2 1 1
|
|
0.7777977333 1.0000000000
|
|
9 2 2 1 1
|
|
1.5425407976 1.0000000000
|
|
10 3 3 1 1
|
|
0.7273320548 1.0000000000
|
|
11 3 3 1 1
|
|
1.9449443511 1.0000000000
|
|
12 4 4 1 1
|
|
2.2732633694 1.0000000000
|
|
13 5 5 1 1
|
|
1.0780904737 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.0e-03
|
|
Ru RI_71_4_3_3_2_2_1_0_1.0e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.2178441606 1.0000000000
|
|
2 0 0 1 1
|
|
0.5383635170 1.0000000000
|
|
3 0 0 1 1
|
|
0.9693800906 1.0000000000
|
|
4 0 0 1 1
|
|
2.7680181380 1.0000000000
|
|
5 1 1 1 1
|
|
0.3648594164 1.0000000000
|
|
6 1 1 1 1
|
|
0.6819411624 1.0000000000
|
|
7 1 1 1 1
|
|
1.1568234056 1.0000000000
|
|
8 2 2 1 1
|
|
0.3203526589 1.0000000000
|
|
9 2 2 1 1
|
|
0.9275967330 1.0000000000
|
|
10 2 2 1 1
|
|
1.5188105298 1.0000000000
|
|
11 3 3 1 1
|
|
0.7222168770 1.0000000000
|
|
12 3 3 1 1
|
|
1.9673531815 1.0000000000
|
|
13 4 4 1 1
|
|
0.5567911778 1.0000000000
|
|
14 4 4 1 1
|
|
2.3081393115 1.0000000000
|
|
15 5 5 1 1
|
|
1.0774392780 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 5.1e-04
|
|
Ru RI_79_5_3_3_3_2_1_0_5.1e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1580503962 1.0000000000
|
|
2 0 0 1 1
|
|
0.3337262241 1.0000000000
|
|
3 0 0 1 1
|
|
0.7106662689 1.0000000000
|
|
4 0 0 1 1
|
|
1.8637164800 1.0000000000
|
|
5 0 0 1 1
|
|
4.7048010282 1.0000000000
|
|
6 1 1 1 1
|
|
0.2913613532 1.0000000000
|
|
7 1 1 1 1
|
|
0.6970125551 1.0000000000
|
|
8 1 1 1 1
|
|
1.4096809280 1.0000000000
|
|
9 2 2 1 1
|
|
0.3383163594 1.0000000000
|
|
10 2 2 1 1
|
|
0.9463271680 1.0000000000
|
|
11 2 2 1 1
|
|
1.6444806132 1.0000000000
|
|
12 3 3 1 1
|
|
0.3720184875 1.0000000000
|
|
13 3 3 1 1
|
|
0.9257402337 1.0000000000
|
|
14 3 3 1 1
|
|
2.6414246592 1.0000000000
|
|
15 4 4 1 1
|
|
0.4850352430 1.0000000000
|
|
16 4 4 1 1
|
|
2.1091465353 1.0000000000
|
|
17 5 5 1 1
|
|
1.2588285734 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 2.4e-04
|
|
Ru RI_81_4_4_3_3_2_1_0_2.4e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.2061017606 1.0000000000
|
|
2 0 0 1 1
|
|
0.5502153608 1.0000000000
|
|
3 0 0 1 1
|
|
1.2381642095 1.0000000000
|
|
4 0 0 1 1
|
|
2.1380488978 1.0000000000
|
|
5 1 1 1 1
|
|
0.2020286865 1.0000000000
|
|
6 1 1 1 1
|
|
0.7803120137 1.0000000000
|
|
7 1 1 1 1
|
|
1.7681786208 1.0000000000
|
|
8 1 1 1 1
|
|
2.8135851123 1.0000000000
|
|
9 2 2 1 1
|
|
0.3433864143 1.0000000000
|
|
10 2 2 1 1
|
|
0.9175890413 1.0000000000
|
|
11 2 2 1 1
|
|
1.5072759066 1.0000000000
|
|
12 3 3 1 1
|
|
0.3005586702 1.0000000000
|
|
13 3 3 1 1
|
|
1.0211238773 1.0000000000
|
|
14 3 3 1 1
|
|
2.2102998385 1.0000000000
|
|
15 4 4 1 1
|
|
0.6728658623 1.0000000000
|
|
16 4 4 1 1
|
|
2.3444131325 1.0000000000
|
|
17 5 5 1 1
|
|
1.2976140997 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.1e-04
|
|
Ru RI_91_6_5_4_3_2_1_0_1.1e-04
|
|
21
|
|
1 0 0 1 1
|
|
0.1697050630 1.0000000000
|
|
2 0 0 1 1
|
|
0.3307194428 1.0000000000
|
|
3 0 0 1 1
|
|
0.6338215113 1.0000000000
|
|
4 0 0 1 1
|
|
1.2064655710 1.0000000000
|
|
5 0 0 1 1
|
|
2.3533653217 1.0000000000
|
|
6 0 0 1 1
|
|
4.6145779879 1.0000000000
|
|
7 1 1 1 1
|
|
0.1564381754 1.0000000000
|
|
8 1 1 1 1
|
|
0.4002230912 1.0000000000
|
|
9 1 1 1 1
|
|
0.7514599614 1.0000000000
|
|
10 1 1 1 1
|
|
1.6863855305 1.0000000000
|
|
11 1 1 1 1
|
|
4.1715988214 1.0000000000
|
|
12 2 2 1 1
|
|
0.2213043637 1.0000000000
|
|
13 2 2 1 1
|
|
0.6699107199 1.0000000000
|
|
14 2 2 1 1
|
|
1.5309916840 1.0000000000
|
|
15 2 2 1 1
|
|
2.8764493559 1.0000000000
|
|
16 3 3 1 1
|
|
0.1897843203 1.0000000000
|
|
17 3 3 1 1
|
|
0.9393529112 1.0000000000
|
|
18 3 3 1 1
|
|
2.0375135769 1.0000000000
|
|
19 4 4 1 1
|
|
0.7685450166 1.0000000000
|
|
20 4 4 1 1
|
|
1.9979280012 1.0000000000
|
|
21 5 5 1 1
|
|
1.2580945269 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 3.9e-05
|
|
Ru RI_106_5_5_5_3_2_2_0_3.9e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1689348192 1.0000000000
|
|
2 0 0 1 1
|
|
0.4217519770 1.0000000000
|
|
3 0 0 1 1
|
|
0.9923529282 1.0000000000
|
|
4 0 0 1 1
|
|
1.8850800256 1.0000000000
|
|
5 0 0 1 1
|
|
3.7352191608 1.0000000000
|
|
6 1 1 1 1
|
|
0.1893027682 1.0000000000
|
|
7 1 1 1 1
|
|
0.4759121093 1.0000000000
|
|
8 1 1 1 1
|
|
0.7818024845 1.0000000000
|
|
9 1 1 1 1
|
|
1.7903424999 1.0000000000
|
|
10 1 1 1 1
|
|
3.9593600719 1.0000000000
|
|
11 2 2 1 1
|
|
0.1803596675 1.0000000000
|
|
12 2 2 1 1
|
|
0.4473842715 1.0000000000
|
|
13 2 2 1 1
|
|
1.0187923242 1.0000000000
|
|
14 2 2 1 1
|
|
2.2844975543 1.0000000000
|
|
15 2 2 1 1
|
|
3.6878750027 1.0000000000
|
|
16 3 3 1 1
|
|
0.2890416366 1.0000000000
|
|
17 3 3 1 1
|
|
1.0783404540 1.0000000000
|
|
18 3 3 1 1
|
|
2.0303919743 1.0000000000
|
|
19 4 4 1 1
|
|
0.6669007827 1.0000000000
|
|
20 4 4 1 1
|
|
1.9829877408 1.0000000000
|
|
21 5 5 1 1
|
|
0.3772805542 1.0000000000
|
|
22 5 5 1 1
|
|
1.4436408403 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.9e-05
|
|
Ru RI_116_6_5_5_3_3_2_0_1.9e-05
|
|
24
|
|
1 0 0 1 1
|
|
0.1643935522 1.0000000000
|
|
2 0 0 1 1
|
|
0.3240544524 1.0000000000
|
|
3 0 0 1 1
|
|
0.6443031332 1.0000000000
|
|
4 0 0 1 1
|
|
1.2581672587 1.0000000000
|
|
5 0 0 1 1
|
|
2.4092663604 1.0000000000
|
|
6 0 0 1 1
|
|
4.6008666314 1.0000000000
|
|
7 1 1 1 1
|
|
0.1839074441 1.0000000000
|
|
8 1 1 1 1
|
|
0.4429411553 1.0000000000
|
|
9 1 1 1 1
|
|
0.7685942779 1.0000000000
|
|
10 1 1 1 1
|
|
1.6499015267 1.0000000000
|
|
11 1 1 1 1
|
|
3.9368965004 1.0000000000
|
|
12 2 2 1 1
|
|
0.1684050475 1.0000000000
|
|
13 2 2 1 1
|
|
0.3965268288 1.0000000000
|
|
14 2 2 1 1
|
|
0.9306384946 1.0000000000
|
|
15 2 2 1 1
|
|
1.8850511143 1.0000000000
|
|
16 2 2 1 1
|
|
4.1084331226 1.0000000000
|
|
17 3 3 1 1
|
|
0.2821199661 1.0000000000
|
|
18 3 3 1 1
|
|
0.9595586072 1.0000000000
|
|
19 3 3 1 1
|
|
2.2146004478 1.0000000000
|
|
20 4 4 1 1
|
|
0.2534397861 1.0000000000
|
|
21 4 4 1 1
|
|
1.0428633527 1.0000000000
|
|
22 4 4 1 1
|
|
2.2638896803 1.0000000000
|
|
23 5 5 1 1
|
|
0.3319779103 1.0000000000
|
|
24 5 5 1 1
|
|
1.3341790766 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 4.4e-06
|
|
Ru RI_123_6_5_5_4_3_2_0_4.4e-06
|
|
25
|
|
1 0 0 1 1
|
|
0.1576797780 1.0000000000
|
|
2 0 0 1 1
|
|
0.3187478390 1.0000000000
|
|
3 0 0 1 1
|
|
0.6611057357 1.0000000000
|
|
4 0 0 1 1
|
|
1.3151549084 1.0000000000
|
|
5 0 0 1 1
|
|
2.5158133429 1.0000000000
|
|
6 0 0 1 1
|
|
4.7124361999 1.0000000000
|
|
7 1 1 1 1
|
|
0.1550683578 1.0000000000
|
|
8 1 1 1 1
|
|
0.3615783152 1.0000000000
|
|
9 1 1 1 1
|
|
0.9424640342 1.0000000000
|
|
10 1 1 1 1
|
|
1.9282067347 1.0000000000
|
|
11 1 1 1 1
|
|
3.8001937287 1.0000000000
|
|
12 2 2 1 1
|
|
0.1646904171 1.0000000000
|
|
13 2 2 1 1
|
|
0.4140026306 1.0000000000
|
|
14 2 2 1 1
|
|
0.9505937740 1.0000000000
|
|
15 2 2 1 1
|
|
1.9875052912 1.0000000000
|
|
16 2 2 1 1
|
|
3.7468718119 1.0000000000
|
|
17 3 3 1 1
|
|
0.2247672735 1.0000000000
|
|
18 3 3 1 1
|
|
0.4561641334 1.0000000000
|
|
19 3 3 1 1
|
|
1.2254659746 1.0000000000
|
|
20 3 3 1 1
|
|
2.2832036221 1.0000000000
|
|
21 4 4 1 1
|
|
0.2499785102 1.0000000000
|
|
22 4 4 1 1
|
|
0.8783428257 1.0000000000
|
|
23 4 4 1 1
|
|
2.2365894630 1.0000000000
|
|
24 5 5 1 1
|
|
0.5477346389 1.0000000000
|
|
25 5 5 1 1
|
|
1.6242282084 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.8e-06
|
|
Ru RI_134_6_5_5_4_3_3_0_1.8e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1430223977 1.0000000000
|
|
2 0 0 1 1
|
|
0.2913853692 1.0000000000
|
|
3 0 0 1 1
|
|
0.7079015027 1.0000000000
|
|
4 0 0 1 1
|
|
1.4961097279 1.0000000000
|
|
5 0 0 1 1
|
|
2.7291541831 1.0000000000
|
|
6 0 0 1 1
|
|
4.4681032446 1.0000000000
|
|
7 1 1 1 1
|
|
0.1425171102 1.0000000000
|
|
8 1 1 1 1
|
|
0.3907846792 1.0000000000
|
|
9 1 1 1 1
|
|
1.0769415482 1.0000000000
|
|
10 1 1 1 1
|
|
1.8672945459 1.0000000000
|
|
11 1 1 1 1
|
|
3.5534367874 1.0000000000
|
|
12 2 2 1 1
|
|
0.1865185078 1.0000000000
|
|
13 2 2 1 1
|
|
0.4010813225 1.0000000000
|
|
14 2 2 1 1
|
|
1.0128282867 1.0000000000
|
|
15 2 2 1 1
|
|
2.1499912637 1.0000000000
|
|
16 2 2 1 1
|
|
3.5245379580 1.0000000000
|
|
17 3 3 1 1
|
|
0.2056727678 1.0000000000
|
|
18 3 3 1 1
|
|
0.4903467552 1.0000000000
|
|
19 3 3 1 1
|
|
1.2500541665 1.0000000000
|
|
20 3 3 1 1
|
|
2.1471752036 1.0000000000
|
|
21 4 4 1 1
|
|
0.3026853058 1.0000000000
|
|
22 4 4 1 1
|
|
1.0207351169 1.0000000000
|
|
23 4 4 1 1
|
|
2.3509992832 1.0000000000
|
|
24 5 5 1 1
|
|
0.2969564762 1.0000000000
|
|
25 5 5 1 1
|
|
0.9382750283 1.0000000000
|
|
26 5 5 1 1
|
|
1.8847268263 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 7.8e-07
|
|
Ru RI_143_6_5_5_4_4_3_0_7.8e-07
|
|
27
|
|
1 0 0 1 1
|
|
0.1360405378 1.0000000000
|
|
2 0 0 1 1
|
|
0.2742257016 1.0000000000
|
|
3 0 0 1 1
|
|
0.6843006463 1.0000000000
|
|
4 0 0 1 1
|
|
1.4491738954 1.0000000000
|
|
5 0 0 1 1
|
|
2.6695674551 1.0000000000
|
|
6 0 0 1 1
|
|
4.5519979682 1.0000000000
|
|
7 1 1 1 1
|
|
0.1369969948 1.0000000000
|
|
8 1 1 1 1
|
|
0.3770962996 1.0000000000
|
|
9 1 1 1 1
|
|
1.1188150451 1.0000000000
|
|
10 1 1 1 1
|
|
1.9687275457 1.0000000000
|
|
11 1 1 1 1
|
|
3.4230361216 1.0000000000
|
|
12 2 2 1 1
|
|
0.1697913100 1.0000000000
|
|
13 2 2 1 1
|
|
0.3815462248 1.0000000000
|
|
14 2 2 1 1
|
|
1.0995599051 1.0000000000
|
|
15 2 2 1 1
|
|
2.2217837797 1.0000000000
|
|
16 2 2 1 1
|
|
3.7428139698 1.0000000000
|
|
17 3 3 1 1
|
|
0.1925381918 1.0000000000
|
|
18 3 3 1 1
|
|
0.5163455399 1.0000000000
|
|
19 3 3 1 1
|
|
1.4557211655 1.0000000000
|
|
20 3 3 1 1
|
|
2.1964573958 1.0000000000
|
|
21 4 4 1 1
|
|
0.2403140403 1.0000000000
|
|
22 4 4 1 1
|
|
0.5650724980 1.0000000000
|
|
23 4 4 1 1
|
|
1.3455384334 1.0000000000
|
|
24 4 4 1 1
|
|
2.4905311803 1.0000000000
|
|
25 5 5 1 1
|
|
0.3053190252 1.0000000000
|
|
26 5 5 1 1
|
|
0.8205332263 1.0000000000
|
|
27 5 5 1 1
|
|
1.8104453832 1.0000000000
|
|
|
|
# RI basis set for Ru, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 3.2e-07
|
|
Ru RI_155_7_7_6_4_4_3_0_3.2e-07
|
|
31
|
|
1 0 0 1 1
|
|
0.1606938455 1.0000000000
|
|
2 0 0 1 1
|
|
0.2871961278 1.0000000000
|
|
3 0 0 1 1
|
|
0.5081261459 1.0000000000
|
|
4 0 0 1 1
|
|
0.8980249069 1.0000000000
|
|
5 0 0 1 1
|
|
1.5755229776 1.0000000000
|
|
6 0 0 1 1
|
|
2.7130408992 1.0000000000
|
|
7 0 0 1 1
|
|
4.6319813701 1.0000000000
|
|
8 1 1 1 1
|
|
0.1679772834 1.0000000000
|
|
9 1 1 1 1
|
|
0.2955108408 1.0000000000
|
|
10 1 1 1 1
|
|
0.5130891822 1.0000000000
|
|
11 1 1 1 1
|
|
0.9024191042 1.0000000000
|
|
12 1 1 1 1
|
|
1.5635551746 1.0000000000
|
|
13 1 1 1 1
|
|
2.6435596022 1.0000000000
|
|
14 1 1 1 1
|
|
4.5013383197 1.0000000000
|
|
15 2 2 1 1
|
|
0.1672029815 1.0000000000
|
|
16 2 2 1 1
|
|
0.3236981452 1.0000000000
|
|
17 2 2 1 1
|
|
0.6413038778 1.0000000000
|
|
18 2 2 1 1
|
|
1.3515447457 1.0000000000
|
|
19 2 2 1 1
|
|
2.4182600395 1.0000000000
|
|
20 2 2 1 1
|
|
4.4651505141 1.0000000000
|
|
21 3 3 1 1
|
|
0.1758121252 1.0000000000
|
|
22 3 3 1 1
|
|
0.5358791089 1.0000000000
|
|
23 3 3 1 1
|
|
1.4850594138 1.0000000000
|
|
24 3 3 1 1
|
|
2.1826686110 1.0000000000
|
|
25 4 4 1 1
|
|
0.2295639196 1.0000000000
|
|
26 4 4 1 1
|
|
0.6875123791 1.0000000000
|
|
27 4 4 1 1
|
|
1.4410949422 1.0000000000
|
|
28 4 4 1 1
|
|
2.7151643499 1.0000000000
|
|
29 5 5 1 1
|
|
0.2820605324 1.0000000000
|
|
30 5 5 1 1
|
|
0.8296119440 1.0000000000
|
|
31 5 5 1 1
|
|
1.8950527954 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.0e-02
|
|
Rh RI_32_2_2_2_2_0_0_0_2.0e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.4405821646 1.0000000000
|
|
2 0 0 1 1
|
|
0.9093363807 1.0000000000
|
|
3 1 1 1 1
|
|
0.4739821939 1.0000000000
|
|
4 1 1 1 1
|
|
1.4540405695 1.0000000000
|
|
5 2 2 1 1
|
|
0.5519083374 1.0000000000
|
|
6 2 2 1 1
|
|
2.2367880741 1.0000000000
|
|
7 3 3 1 1
|
|
0.6896439912 1.0000000000
|
|
8 3 3 1 1
|
|
2.5539905300 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 7.5e-03
|
|
Rh RI_45_3_3_2_2_1_0_0_7.5e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.4161447496 1.0000000000
|
|
2 0 0 1 1
|
|
0.8541028136 1.0000000000
|
|
3 0 0 1 1
|
|
1.7124905856 1.0000000000
|
|
4 1 1 1 1
|
|
0.3705457514 1.0000000000
|
|
5 1 1 1 1
|
|
0.4501721540 1.0000000000
|
|
6 1 1 1 1
|
|
1.3129079244 1.0000000000
|
|
7 2 2 1 1
|
|
0.6447152207 1.0000000000
|
|
8 2 2 1 1
|
|
2.1678144907 1.0000000000
|
|
9 3 3 1 1
|
|
0.6996532629 1.0000000000
|
|
10 3 3 1 1
|
|
2.2502382916 1.0000000000
|
|
11 4 4 1 1
|
|
3.0080592053 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 3.1e-03
|
|
Rh RI_57_4_3_2_2_1_1_0_3.1e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.2142434729 1.0000000000
|
|
2 0 0 1 1
|
|
0.5704329448 1.0000000000
|
|
3 0 0 1 1
|
|
1.1578583503 1.0000000000
|
|
4 0 0 1 1
|
|
3.6722689397 1.0000000000
|
|
5 1 1 1 1
|
|
0.3181703308 1.0000000000
|
|
6 1 1 1 1
|
|
0.6492613745 1.0000000000
|
|
7 1 1 1 1
|
|
1.2058621880 1.0000000000
|
|
8 2 2 1 1
|
|
0.7144631068 1.0000000000
|
|
9 2 2 1 1
|
|
1.7819763115 1.0000000000
|
|
10 3 3 1 1
|
|
0.7827586723 1.0000000000
|
|
11 3 3 1 1
|
|
2.2227780838 1.0000000000
|
|
12 4 4 1 1
|
|
2.6179538244 1.0000000000
|
|
13 5 5 1 1
|
|
1.1388723266 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.4e-03
|
|
Rh RI_70_5_3_3_3_1_1_0_1.4e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.1614681174 1.0000000000
|
|
2 0 0 1 1
|
|
0.3349866722 1.0000000000
|
|
3 0 0 1 1
|
|
0.8450623674 1.0000000000
|
|
4 0 0 1 1
|
|
2.0736606172 1.0000000000
|
|
5 0 0 1 1
|
|
4.8569151196 1.0000000000
|
|
6 1 1 1 1
|
|
0.3383915918 1.0000000000
|
|
7 1 1 1 1
|
|
0.6994412001 1.0000000000
|
|
8 1 1 1 1
|
|
1.2053353496 1.0000000000
|
|
9 2 2 1 1
|
|
0.2864082350 1.0000000000
|
|
10 2 2 1 1
|
|
0.9504830322 1.0000000000
|
|
11 2 2 1 1
|
|
1.7103192311 1.0000000000
|
|
12 3 3 1 1
|
|
0.3378480513 1.0000000000
|
|
13 3 3 1 1
|
|
0.9888138584 1.0000000000
|
|
14 3 3 1 1
|
|
2.4666825243 1.0000000000
|
|
15 4 4 1 1
|
|
2.6120957219 1.0000000000
|
|
16 5 5 1 1
|
|
1.3202734168 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 5.2e-04
|
|
Rh RI_79_5_3_3_3_2_1_0_5.2e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1669253168 1.0000000000
|
|
2 0 0 1 1
|
|
0.3839003101 1.0000000000
|
|
3 0 0 1 1
|
|
0.9429077157 1.0000000000
|
|
4 0 0 1 1
|
|
2.1526658383 1.0000000000
|
|
5 0 0 1 1
|
|
4.9627086481 1.0000000000
|
|
6 1 1 1 1
|
|
0.2948397479 1.0000000000
|
|
7 1 1 1 1
|
|
0.7124999582 1.0000000000
|
|
8 1 1 1 1
|
|
1.3356796153 1.0000000000
|
|
9 2 2 1 1
|
|
0.3079473794 1.0000000000
|
|
10 2 2 1 1
|
|
0.9406881917 1.0000000000
|
|
11 2 2 1 1
|
|
1.5607786365 1.0000000000
|
|
12 3 3 1 1
|
|
0.2555731640 1.0000000000
|
|
13 3 3 1 1
|
|
0.9771160780 1.0000000000
|
|
14 3 3 1 1
|
|
2.4006898417 1.0000000000
|
|
15 4 4 1 1
|
|
0.7918726855 1.0000000000
|
|
16 4 4 1 1
|
|
2.5773850450 1.0000000000
|
|
17 5 5 1 1
|
|
1.3256661868 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.4e-04
|
|
Rh RI_82_5_4_3_3_2_1_0_2.4e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.1709963072 1.0000000000
|
|
2 0 0 1 1
|
|
0.4151964220 1.0000000000
|
|
3 0 0 1 1
|
|
1.0484247586 1.0000000000
|
|
4 0 0 1 1
|
|
2.1937907300 1.0000000000
|
|
5 0 0 1 1
|
|
4.7469213194 1.0000000000
|
|
6 1 1 1 1
|
|
0.2113337960 1.0000000000
|
|
7 1 1 1 1
|
|
0.7433282966 1.0000000000
|
|
8 1 1 1 1
|
|
1.7416703068 1.0000000000
|
|
9 1 1 1 1
|
|
3.6585181496 1.0000000000
|
|
10 2 2 1 1
|
|
0.3200108547 1.0000000000
|
|
11 2 2 1 1
|
|
0.9623243030 1.0000000000
|
|
12 2 2 1 1
|
|
1.5826126669 1.0000000000
|
|
13 3 3 1 1
|
|
0.2559621042 1.0000000000
|
|
14 3 3 1 1
|
|
1.0465167455 1.0000000000
|
|
15 3 3 1 1
|
|
2.1883508690 1.0000000000
|
|
16 4 4 1 1
|
|
0.8214515569 1.0000000000
|
|
17 4 4 1 1
|
|
2.5786095836 1.0000000000
|
|
18 5 5 1 1
|
|
1.3406791525 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.1e-04
|
|
Rh RI_96_5_4_4_3_3_1_0_1.1e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.1740651037 1.0000000000
|
|
2 0 0 1 1
|
|
0.4841553031 1.0000000000
|
|
3 0 0 1 1
|
|
1.1863606495 1.0000000000
|
|
4 0 0 1 1
|
|
2.1680730210 1.0000000000
|
|
5 0 0 1 1
|
|
4.4023454270 1.0000000000
|
|
6 1 1 1 1
|
|
0.2385235448 1.0000000000
|
|
7 1 1 1 1
|
|
0.7766509801 1.0000000000
|
|
8 1 1 1 1
|
|
1.8598933842 1.0000000000
|
|
9 1 1 1 1
|
|
3.1238433080 1.0000000000
|
|
10 2 2 1 1
|
|
0.2387210086 1.0000000000
|
|
11 2 2 1 1
|
|
0.6791927964 1.0000000000
|
|
12 2 2 1 1
|
|
1.6027799544 1.0000000000
|
|
13 2 2 1 1
|
|
2.1984288422 1.0000000000
|
|
14 3 3 1 1
|
|
0.3317654002 1.0000000000
|
|
15 3 3 1 1
|
|
1.0428452210 1.0000000000
|
|
16 3 3 1 1
|
|
2.3345094837 1.0000000000
|
|
17 4 4 1 1
|
|
0.3073677066 1.0000000000
|
|
18 4 4 1 1
|
|
0.8366838077 1.0000000000
|
|
19 4 4 1 1
|
|
2.1080228245 1.0000000000
|
|
20 5 5 1 1
|
|
1.3523458759 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 3.4e-05
|
|
Rh RI_110_7_5_4_4_2_2_0_3.4e-05
|
|
24
|
|
1 0 0 1 1
|
|
0.1644373566 1.0000000000
|
|
2 0 0 1 1
|
|
0.2933113632 1.0000000000
|
|
3 0 0 1 1
|
|
0.5243579248 1.0000000000
|
|
4 0 0 1 1
|
|
0.9373644352 1.0000000000
|
|
5 0 0 1 1
|
|
1.6628929008 1.0000000000
|
|
6 0 0 1 1
|
|
2.9487581863 1.0000000000
|
|
7 0 0 1 1
|
|
5.2442829426 1.0000000000
|
|
8 1 1 1 1
|
|
0.1829046735 1.0000000000
|
|
9 1 1 1 1
|
|
0.4317151492 1.0000000000
|
|
10 1 1 1 1
|
|
0.8584425795 1.0000000000
|
|
11 1 1 1 1
|
|
2.2341522909 1.0000000000
|
|
12 1 1 1 1
|
|
4.1587037845 1.0000000000
|
|
13 2 2 1 1
|
|
0.2547144703 1.0000000000
|
|
14 2 2 1 1
|
|
0.6568259895 1.0000000000
|
|
15 2 2 1 1
|
|
1.5655520082 1.0000000000
|
|
16 2 2 1 1
|
|
2.0859856394 1.0000000000
|
|
17 3 3 1 1
|
|
0.2655510161 1.0000000000
|
|
18 3 3 1 1
|
|
0.5907952006 1.0000000000
|
|
19 3 3 1 1
|
|
1.2432216856 1.0000000000
|
|
20 3 3 1 1
|
|
2.6774457166 1.0000000000
|
|
21 4 4 1 1
|
|
0.8727936651 1.0000000000
|
|
22 4 4 1 1
|
|
2.0372554050 1.0000000000
|
|
23 5 5 1 1
|
|
0.3943728247 1.0000000000
|
|
24 5 5 1 1
|
|
1.6068346132 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 7.0e-06
|
|
Rh RI_122_5_5_5_4_3_2_0_7.0e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1638577650 1.0000000000
|
|
2 0 0 1 1
|
|
0.4899553230 1.0000000000
|
|
3 0 0 1 1
|
|
1.2152989423 1.0000000000
|
|
4 0 0 1 1
|
|
2.2888700518 1.0000000000
|
|
5 0 0 1 1
|
|
3.7920530978 1.0000000000
|
|
6 1 1 1 1
|
|
0.1825686820 1.0000000000
|
|
7 1 1 1 1
|
|
0.3792547637 1.0000000000
|
|
8 1 1 1 1
|
|
1.0445105897 1.0000000000
|
|
9 1 1 1 1
|
|
1.8518623490 1.0000000000
|
|
10 1 1 1 1
|
|
3.9613749059 1.0000000000
|
|
11 2 2 1 1
|
|
0.1783319314 1.0000000000
|
|
12 2 2 1 1
|
|
0.4829039342 1.0000000000
|
|
13 2 2 1 1
|
|
1.1475927525 1.0000000000
|
|
14 2 2 1 1
|
|
1.8977589034 1.0000000000
|
|
15 2 2 1 1
|
|
3.9890735548 1.0000000000
|
|
16 3 3 1 1
|
|
0.2642881752 1.0000000000
|
|
17 3 3 1 1
|
|
0.4834460288 1.0000000000
|
|
18 3 3 1 1
|
|
1.4266282128 1.0000000000
|
|
19 3 3 1 1
|
|
2.4428889820 1.0000000000
|
|
20 4 4 1 1
|
|
0.2202707706 1.0000000000
|
|
21 4 4 1 1
|
|
0.8576533488 1.0000000000
|
|
22 4 4 1 1
|
|
2.2651705680 1.0000000000
|
|
23 5 5 1 1
|
|
0.6250790014 1.0000000000
|
|
24 5 5 1 1
|
|
1.7628206786 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.8e-06
|
|
Rh RI_131_6_6_6_4_3_2_0_2.8e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1698232268 1.0000000000
|
|
2 0 0 1 1
|
|
0.3421680287 1.0000000000
|
|
3 0 0 1 1
|
|
0.6903292000 1.0000000000
|
|
4 0 0 1 1
|
|
1.3669093284 1.0000000000
|
|
5 0 0 1 1
|
|
2.5025979627 1.0000000000
|
|
6 0 0 1 1
|
|
4.6696493419 1.0000000000
|
|
7 1 1 1 1
|
|
0.1502209060 1.0000000000
|
|
8 1 1 1 1
|
|
0.2934279227 1.0000000000
|
|
9 1 1 1 1
|
|
0.7412983349 1.0000000000
|
|
10 1 1 1 1
|
|
1.2914415021 1.0000000000
|
|
11 1 1 1 1
|
|
2.3547671334 1.0000000000
|
|
12 1 1 1 1
|
|
4.6148351019 1.0000000000
|
|
13 2 2 1 1
|
|
0.1756722090 1.0000000000
|
|
14 2 2 1 1
|
|
0.3326565536 1.0000000000
|
|
15 2 2 1 1
|
|
0.6777205509 1.0000000000
|
|
16 2 2 1 1
|
|
1.4042868920 1.0000000000
|
|
17 2 2 1 1
|
|
2.9383945918 1.0000000000
|
|
18 2 2 1 1
|
|
5.3763022615 1.0000000000
|
|
19 3 3 1 1
|
|
0.2407715733 1.0000000000
|
|
20 3 3 1 1
|
|
0.4679328878 1.0000000000
|
|
21 3 3 1 1
|
|
1.4507838725 1.0000000000
|
|
22 3 3 1 1
|
|
2.4023864424 1.0000000000
|
|
23 4 4 1 1
|
|
0.2491821087 1.0000000000
|
|
24 4 4 1 1
|
|
0.8928477159 1.0000000000
|
|
25 4 4 1 1
|
|
2.3499813532 1.0000000000
|
|
26 5 5 1 1
|
|
0.5580705014 1.0000000000
|
|
27 5 5 1 1
|
|
1.8065149376 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.1e-06
|
|
Rh RI_138_7_6_5_4_3_3_0_1.1e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.1661775575 1.0000000000
|
|
2 0 0 1 1
|
|
0.2963441160 1.0000000000
|
|
3 0 0 1 1
|
|
0.5344994076 1.0000000000
|
|
4 0 0 1 1
|
|
0.9636133945 1.0000000000
|
|
5 0 0 1 1
|
|
1.6970566032 1.0000000000
|
|
6 0 0 1 1
|
|
2.9609210686 1.0000000000
|
|
7 0 0 1 1
|
|
5.2031301173 1.0000000000
|
|
8 1 1 1 1
|
|
0.1570455576 1.0000000000
|
|
9 1 1 1 1
|
|
0.3293417983 1.0000000000
|
|
10 1 1 1 1
|
|
0.6942430264 1.0000000000
|
|
11 1 1 1 1
|
|
1.3760280383 1.0000000000
|
|
12 1 1 1 1
|
|
2.4417732773 1.0000000000
|
|
13 1 1 1 1
|
|
4.5942098624 1.0000000000
|
|
14 2 2 1 1
|
|
0.1999959627 1.0000000000
|
|
15 2 2 1 1
|
|
0.5197816615 1.0000000000
|
|
16 2 2 1 1
|
|
1.2445379449 1.0000000000
|
|
17 2 2 1 1
|
|
2.1227646352 1.0000000000
|
|
18 2 2 1 1
|
|
3.4807641555 1.0000000000
|
|
19 3 3 1 1
|
|
0.2287846361 1.0000000000
|
|
20 3 3 1 1
|
|
0.5573808663 1.0000000000
|
|
21 3 3 1 1
|
|
1.4250698298 1.0000000000
|
|
22 3 3 1 1
|
|
2.3233771248 1.0000000000
|
|
23 4 4 1 1
|
|
0.2744168299 1.0000000000
|
|
24 4 4 1 1
|
|
0.8938819896 1.0000000000
|
|
25 4 4 1 1
|
|
2.3449940258 1.0000000000
|
|
26 5 5 1 1
|
|
0.3038085687 1.0000000000
|
|
27 5 5 1 1
|
|
0.9252120574 1.0000000000
|
|
28 5 5 1 1
|
|
1.9986526006 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 4.1e-07
|
|
Rh RI_144_7_5_5_4_4_3_0_4.1e-07
|
|
28
|
|
1 0 0 1 1
|
|
0.1610083256 1.0000000000
|
|
2 0 0 1 1
|
|
0.2922483817 1.0000000000
|
|
3 0 0 1 1
|
|
0.5347754476 1.0000000000
|
|
4 0 0 1 1
|
|
0.9748773190 1.0000000000
|
|
5 0 0 1 1
|
|
1.7516176980 1.0000000000
|
|
6 0 0 1 1
|
|
3.0793613114 1.0000000000
|
|
7 0 0 1 1
|
|
5.3292185684 1.0000000000
|
|
8 1 1 1 1
|
|
0.1551893133 1.0000000000
|
|
9 1 1 1 1
|
|
0.4310434700 1.0000000000
|
|
10 1 1 1 1
|
|
1.3158893153 1.0000000000
|
|
11 1 1 1 1
|
|
1.9774554839 1.0000000000
|
|
12 1 1 1 1
|
|
3.5005693928 1.0000000000
|
|
13 2 2 1 1
|
|
0.2083394020 1.0000000000
|
|
14 2 2 1 1
|
|
0.5142507401 1.0000000000
|
|
15 2 2 1 1
|
|
1.2195090449 1.0000000000
|
|
16 2 2 1 1
|
|
2.5429238421 1.0000000000
|
|
17 2 2 1 1
|
|
3.7240915027 1.0000000000
|
|
18 3 3 1 1
|
|
0.2166750527 1.0000000000
|
|
19 3 3 1 1
|
|
0.6228588881 1.0000000000
|
|
20 3 3 1 1
|
|
1.6301760678 1.0000000000
|
|
21 3 3 1 1
|
|
2.3594858829 1.0000000000
|
|
22 4 4 1 1
|
|
0.2473586792 1.0000000000
|
|
23 4 4 1 1
|
|
0.5921303601 1.0000000000
|
|
24 4 4 1 1
|
|
1.2723159827 1.0000000000
|
|
25 4 4 1 1
|
|
2.6449149849 1.0000000000
|
|
26 5 5 1 1
|
|
0.3304433724 1.0000000000
|
|
27 5 5 1 1
|
|
0.8777700538 1.0000000000
|
|
28 5 5 1 1
|
|
2.0026027317 1.0000000000
|
|
|
|
# RI basis set for Rh, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.1e-07
|
|
Rh RI_160_7_8_5_5_4_3_0_2.1e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.1616401165 1.0000000000
|
|
2 0 0 1 1
|
|
0.2955098611 1.0000000000
|
|
3 0 0 1 1
|
|
0.5429428502 1.0000000000
|
|
4 0 0 1 1
|
|
1.0134708689 1.0000000000
|
|
5 0 0 1 1
|
|
1.8598547365 1.0000000000
|
|
6 0 0 1 1
|
|
3.2495292576 1.0000000000
|
|
7 0 0 1 1
|
|
5.4557510414 1.0000000000
|
|
8 1 1 1 1
|
|
0.1647312677 1.0000000000
|
|
9 1 1 1 1
|
|
0.2721121625 1.0000000000
|
|
10 1 1 1 1
|
|
0.4469685500 1.0000000000
|
|
11 1 1 1 1
|
|
0.7331806286 1.0000000000
|
|
12 1 1 1 1
|
|
1.2007949431 1.0000000000
|
|
13 1 1 1 1
|
|
1.9589783011 1.0000000000
|
|
14 1 1 1 1
|
|
3.2125224726 1.0000000000
|
|
15 1 1 1 1
|
|
5.2782922131 1.0000000000
|
|
16 2 2 1 1
|
|
0.2126859162 1.0000000000
|
|
17 2 2 1 1
|
|
0.5317551412 1.0000000000
|
|
18 2 2 1 1
|
|
1.2534854537 1.0000000000
|
|
19 2 2 1 1
|
|
2.5243162891 1.0000000000
|
|
20 2 2 1 1
|
|
3.5838745182 1.0000000000
|
|
21 3 3 1 1
|
|
0.2029501260 1.0000000000
|
|
22 3 3 1 1
|
|
0.4161682000 1.0000000000
|
|
23 3 3 1 1
|
|
0.8753394235 1.0000000000
|
|
24 3 3 1 1
|
|
1.8725356515 1.0000000000
|
|
25 3 3 1 1
|
|
3.0595556350 1.0000000000
|
|
26 4 4 1 1
|
|
0.2468641478 1.0000000000
|
|
27 4 4 1 1
|
|
0.5783096504 1.0000000000
|
|
28 4 4 1 1
|
|
1.2662045928 1.0000000000
|
|
29 4 4 1 1
|
|
2.5084823365 1.0000000000
|
|
30 5 5 1 1
|
|
0.3187741641 1.0000000000
|
|
31 5 5 1 1
|
|
0.9054836596 1.0000000000
|
|
32 5 5 1 1
|
|
2.0245690908 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.7e-02
|
|
Pd RI_32_2_2_2_2_0_0_0_1.7e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.4778238191 1.0000000000
|
|
2 0 0 1 1
|
|
0.7287985736 1.0000000000
|
|
3 1 1 1 1
|
|
0.4979059824 1.0000000000
|
|
4 1 1 1 1
|
|
1.4955194755 1.0000000000
|
|
5 2 2 1 1
|
|
0.7711854576 1.0000000000
|
|
6 2 2 1 1
|
|
1.7736583219 1.0000000000
|
|
7 3 3 1 1
|
|
0.6871225127 1.0000000000
|
|
8 3 3 1 1
|
|
2.6769679112 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 7.1e-03
|
|
Pd RI_45_3_3_2_2_1_0_0_7.1e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.5124501288 1.0000000000
|
|
2 0 0 1 1
|
|
1.0041981438 1.0000000000
|
|
3 0 0 1 1
|
|
2.1116288169 1.0000000000
|
|
4 1 1 1 1
|
|
0.4191681298 1.0000000000
|
|
5 1 1 1 1
|
|
0.7653709285 1.0000000000
|
|
6 1 1 1 1
|
|
1.3603066410 1.0000000000
|
|
7 2 2 1 1
|
|
0.8676982464 1.0000000000
|
|
8 2 2 1 1
|
|
1.5763391042 1.0000000000
|
|
9 3 3 1 1
|
|
0.6864494867 1.0000000000
|
|
10 3 3 1 1
|
|
2.1268396980 1.0000000000
|
|
11 4 4 1 1
|
|
3.1060329258 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 3.3e-03
|
|
Pd RI_56_3_3_2_2_1_1_0_3.3e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.5262081125 1.0000000000
|
|
2 0 0 1 1
|
|
0.9199758400 1.0000000000
|
|
3 0 0 1 1
|
|
1.8280451287 1.0000000000
|
|
4 1 1 1 1
|
|
0.4398753514 1.0000000000
|
|
5 1 1 1 1
|
|
0.7162428760 1.0000000000
|
|
6 1 1 1 1
|
|
1.5910442990 1.0000000000
|
|
7 2 2 1 1
|
|
0.8080649523 1.0000000000
|
|
8 2 2 1 1
|
|
1.7110649808 1.0000000000
|
|
9 3 3 1 1
|
|
0.8197604434 1.0000000000
|
|
10 3 3 1 1
|
|
2.0993974812 1.0000000000
|
|
11 4 4 1 1
|
|
2.9396679283 1.0000000000
|
|
12 5 5 1 1
|
|
1.1409218444 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.6e-03
|
|
Pd RI_65_4_4_3_2_1_1_0_1.6e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.2012629235 1.0000000000
|
|
2 0 0 1 1
|
|
0.5815811306 1.0000000000
|
|
3 0 0 1 1
|
|
1.5238633742 1.0000000000
|
|
4 0 0 1 1
|
|
2.6434766710 1.0000000000
|
|
5 1 1 1 1
|
|
0.3823472901 1.0000000000
|
|
6 1 1 1 1
|
|
0.5945166110 1.0000000000
|
|
7 1 1 1 1
|
|
1.6449890589 1.0000000000
|
|
8 1 1 1 1
|
|
3.7172050223 1.0000000000
|
|
9 2 2 1 1
|
|
0.2765395144 1.0000000000
|
|
10 2 2 1 1
|
|
1.1890644918 1.0000000000
|
|
11 2 2 1 1
|
|
1.6766891691 1.0000000000
|
|
12 3 3 1 1
|
|
0.7962785238 1.0000000000
|
|
13 3 3 1 1
|
|
2.1384473438 1.0000000000
|
|
14 4 4 1 1
|
|
2.9776170009 1.0000000000
|
|
15 5 5 1 1
|
|
1.0936037344 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 7.5e-04
|
|
Pd RI_75_5_4_3_2_2_1_0_7.5e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.2720259689 1.0000000000
|
|
2 0 0 1 1
|
|
0.5858716306 1.0000000000
|
|
3 0 0 1 1
|
|
1.2521604482 1.0000000000
|
|
4 0 0 1 1
|
|
2.6432843836 1.0000000000
|
|
5 0 0 1 1
|
|
5.6490184406 1.0000000000
|
|
6 1 1 1 1
|
|
0.3704572779 1.0000000000
|
|
7 1 1 1 1
|
|
0.6405816735 1.0000000000
|
|
8 1 1 1 1
|
|
1.5751440829 1.0000000000
|
|
9 1 1 1 1
|
|
4.1601715252 1.0000000000
|
|
10 2 2 1 1
|
|
0.3993233639 1.0000000000
|
|
11 2 2 1 1
|
|
1.0214663427 1.0000000000
|
|
12 2 2 1 1
|
|
1.6116216545 1.0000000000
|
|
13 3 3 1 1
|
|
0.8138874946 1.0000000000
|
|
14 3 3 1 1
|
|
2.0332890105 1.0000000000
|
|
15 4 4 1 1
|
|
0.6701976043 1.0000000000
|
|
16 4 4 1 1
|
|
2.6139337163 1.0000000000
|
|
17 5 5 1 1
|
|
1.1030285973 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 3.7e-04
|
|
Pd RI_78_4_3_3_3_2_1_0_3.7e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.3706733561 1.0000000000
|
|
2 0 0 1 1
|
|
0.5129604090 1.0000000000
|
|
3 0 0 1 1
|
|
1.2370177715 1.0000000000
|
|
4 0 0 1 1
|
|
3.4012268444 1.0000000000
|
|
5 1 1 1 1
|
|
0.2881228728 1.0000000000
|
|
6 1 1 1 1
|
|
0.8414466359 1.0000000000
|
|
7 1 1 1 1
|
|
1.1754249505 1.0000000000
|
|
8 2 2 1 1
|
|
0.4291670771 1.0000000000
|
|
9 2 2 1 1
|
|
1.2467148592 1.0000000000
|
|
10 2 2 1 1
|
|
1.6070706430 1.0000000000
|
|
11 3 3 1 1
|
|
0.4113601102 1.0000000000
|
|
12 3 3 1 1
|
|
1.0584245682 1.0000000000
|
|
13 3 3 1 1
|
|
2.0435422110 1.0000000000
|
|
14 4 4 1 1
|
|
0.6341998224 1.0000000000
|
|
15 4 4 1 1
|
|
2.6716463879 1.0000000000
|
|
16 5 5 1 1
|
|
1.3333194886 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.7e-04
|
|
Pd RI_87_7_5_3_3_2_1_0_1.7e-04
|
|
21
|
|
1 0 0 1 1
|
|
0.2782943901 1.0000000000
|
|
2 0 0 1 1
|
|
0.4582348738 1.0000000000
|
|
3 0 0 1 1
|
|
0.7550750398 1.0000000000
|
|
4 0 0 1 1
|
|
1.2483824937 1.0000000000
|
|
5 0 0 1 1
|
|
2.0691749980 1.0000000000
|
|
6 0 0 1 1
|
|
3.4317580746 1.0000000000
|
|
7 0 0 1 1
|
|
5.6896285068 1.0000000000
|
|
8 1 1 1 1
|
|
0.2189017550 1.0000000000
|
|
9 1 1 1 1
|
|
0.6289450606 1.0000000000
|
|
10 1 1 1 1
|
|
1.1437284524 1.0000000000
|
|
11 1 1 1 1
|
|
2.3490701495 1.0000000000
|
|
12 1 1 1 1
|
|
5.3381306938 1.0000000000
|
|
13 2 2 1 1
|
|
0.4063427631 1.0000000000
|
|
14 2 2 1 1
|
|
0.9817261896 1.0000000000
|
|
15 2 2 1 1
|
|
1.6328980956 1.0000000000
|
|
16 3 3 1 1
|
|
0.3139409965 1.0000000000
|
|
17 3 3 1 1
|
|
0.9840164011 1.0000000000
|
|
18 3 3 1 1
|
|
2.4528550063 1.0000000000
|
|
19 4 4 1 1
|
|
0.7124895650 1.0000000000
|
|
20 4 4 1 1
|
|
2.6822501724 1.0000000000
|
|
21 5 5 1 1
|
|
1.2991918514 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 7.9e-05
|
|
Pd RI_94_5_4_4_4_2_1_0_7.9e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.2415202026 1.0000000000
|
|
2 0 0 1 1
|
|
0.5021896773 1.0000000000
|
|
3 0 0 1 1
|
|
1.1352882236 1.0000000000
|
|
4 0 0 1 1
|
|
2.3752828466 1.0000000000
|
|
5 0 0 1 1
|
|
5.1451471224 1.0000000000
|
|
6 1 1 1 1
|
|
0.2333495685 1.0000000000
|
|
7 1 1 1 1
|
|
0.6802518920 1.0000000000
|
|
8 1 1 1 1
|
|
1.7398006501 1.0000000000
|
|
9 1 1 1 1
|
|
2.9918951148 1.0000000000
|
|
10 2 2 1 1
|
|
0.3094279808 1.0000000000
|
|
11 2 2 1 1
|
|
0.6794515304 1.0000000000
|
|
12 2 2 1 1
|
|
1.6130740984 1.0000000000
|
|
13 2 2 1 1
|
|
3.0270486283 1.0000000000
|
|
14 3 3 1 1
|
|
0.2922047758 1.0000000000
|
|
15 3 3 1 1
|
|
0.9469701526 1.0000000000
|
|
16 3 3 1 1
|
|
1.8182373286 1.0000000000
|
|
17 3 3 1 1
|
|
4.5056724156 1.0000000000
|
|
18 4 4 1 1
|
|
0.7929416545 1.0000000000
|
|
19 4 4 1 1
|
|
2.1623053525 1.0000000000
|
|
20 5 5 1 1
|
|
1.2437424640 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.8e-05
|
|
Pd RI_114_5_6_6_3_2_2_0_2.8e-05
|
|
24
|
|
1 0 0 1 1
|
|
0.2276193409 1.0000000000
|
|
2 0 0 1 1
|
|
0.4860788471 1.0000000000
|
|
3 0 0 1 1
|
|
1.0777003816 1.0000000000
|
|
4 0 0 1 1
|
|
2.2861675501 1.0000000000
|
|
5 0 0 1 1
|
|
5.0543012545 1.0000000000
|
|
6 1 1 1 1
|
|
0.2725000388 1.0000000000
|
|
7 1 1 1 1
|
|
0.5030794279 1.0000000000
|
|
8 1 1 1 1
|
|
0.8923399370 1.0000000000
|
|
9 1 1 1 1
|
|
1.6499219190 1.0000000000
|
|
10 1 1 1 1
|
|
3.0445892480 1.0000000000
|
|
11 1 1 1 1
|
|
5.6108838345 1.0000000000
|
|
12 2 2 1 1
|
|
0.2750477793 1.0000000000
|
|
13 2 2 1 1
|
|
0.5031382780 1.0000000000
|
|
14 2 2 1 1
|
|
0.9117681869 1.0000000000
|
|
15 2 2 1 1
|
|
1.6781434050 1.0000000000
|
|
16 2 2 1 1
|
|
3.1267732944 1.0000000000
|
|
17 2 2 1 1
|
|
5.6863695464 1.0000000000
|
|
18 3 3 1 1
|
|
0.3172551897 1.0000000000
|
|
19 3 3 1 1
|
|
1.0532104298 1.0000000000
|
|
20 3 3 1 1
|
|
2.2198438568 1.0000000000
|
|
21 4 4 1 1
|
|
0.7718055887 1.0000000000
|
|
22 4 4 1 1
|
|
2.1974423307 1.0000000000
|
|
23 5 5 1 1
|
|
0.4313307056 1.0000000000
|
|
24 5 5 1 1
|
|
1.4295144448 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.1e-05
|
|
Pd RI_118_5_4_4_3_3_3_0_1.1e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.2043160907 1.0000000000
|
|
2 0 0 1 1
|
|
0.4931874259 1.0000000000
|
|
3 0 0 1 1
|
|
1.2233705985 1.0000000000
|
|
4 0 0 1 1
|
|
2.5345722348 1.0000000000
|
|
5 0 0 1 1
|
|
5.3553332666 1.0000000000
|
|
6 1 1 1 1
|
|
0.2194425366 1.0000000000
|
|
7 1 1 1 1
|
|
0.6576948974 1.0000000000
|
|
8 1 1 1 1
|
|
1.8153416037 1.0000000000
|
|
9 1 1 1 1
|
|
4.1792696871 1.0000000000
|
|
10 2 2 1 1
|
|
0.2728220874 1.0000000000
|
|
11 2 2 1 1
|
|
0.7035336321 1.0000000000
|
|
12 2 2 1 1
|
|
1.6680370293 1.0000000000
|
|
13 2 2 1 1
|
|
3.0222478010 1.0000000000
|
|
14 3 3 1 1
|
|
0.2839193703 1.0000000000
|
|
15 3 3 1 1
|
|
0.8721633525 1.0000000000
|
|
16 3 3 1 1
|
|
2.4823171646 1.0000000000
|
|
17 4 4 1 1
|
|
0.4272473739 1.0000000000
|
|
18 4 4 1 1
|
|
0.8955124786 1.0000000000
|
|
19 4 4 1 1
|
|
2.1881874673 1.0000000000
|
|
20 5 5 1 1
|
|
0.3407754745 1.0000000000
|
|
21 5 5 1 1
|
|
1.0005712344 1.0000000000
|
|
22 5 5 1 1
|
|
2.3599064133 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 5.2e-06
|
|
Pd RI_126_5_5_5_3_3_3_0_5.2e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1914365814 1.0000000000
|
|
2 0 0 1 1
|
|
0.4388268647 1.0000000000
|
|
3 0 0 1 1
|
|
1.1694142071 1.0000000000
|
|
4 0 0 1 1
|
|
2.3797378930 1.0000000000
|
|
5 0 0 1 1
|
|
5.0067123774 1.0000000000
|
|
6 1 1 1 1
|
|
0.2240429641 1.0000000000
|
|
7 1 1 1 1
|
|
0.5705249774 1.0000000000
|
|
8 1 1 1 1
|
|
1.2349871324 1.0000000000
|
|
9 1 1 1 1
|
|
2.3287922972 1.0000000000
|
|
10 1 1 1 1
|
|
5.0259403674 1.0000000000
|
|
11 2 2 1 1
|
|
0.2731796703 1.0000000000
|
|
12 2 2 1 1
|
|
0.6325310683 1.0000000000
|
|
13 2 2 1 1
|
|
1.2705599588 1.0000000000
|
|
14 2 2 1 1
|
|
2.4028400023 1.0000000000
|
|
15 2 2 1 1
|
|
5.2935019657 1.0000000000
|
|
16 3 3 1 1
|
|
0.2827073221 1.0000000000
|
|
17 3 3 1 1
|
|
0.8612908888 1.0000000000
|
|
18 3 3 1 1
|
|
2.4753791245 1.0000000000
|
|
19 4 4 1 1
|
|
0.4565269047 1.0000000000
|
|
20 4 4 1 1
|
|
0.7706194132 1.0000000000
|
|
21 4 4 1 1
|
|
2.4342999919 1.0000000000
|
|
22 5 5 1 1
|
|
0.3719759299 1.0000000000
|
|
23 5 5 1 1
|
|
1.0367436944 1.0000000000
|
|
24 5 5 1 1
|
|
2.6767984635 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.6e-06
|
|
Pd RI_130_6_6_5_3_3_3_0_2.6e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.2390746633 1.0000000000
|
|
2 0 0 1 1
|
|
0.4595720408 1.0000000000
|
|
3 0 0 1 1
|
|
0.8864523614 1.0000000000
|
|
4 0 0 1 1
|
|
1.6613859372 1.0000000000
|
|
5 0 0 1 1
|
|
3.0644097397 1.0000000000
|
|
6 0 0 1 1
|
|
5.6350049803 1.0000000000
|
|
7 1 1 1 1
|
|
0.2408565861 1.0000000000
|
|
8 1 1 1 1
|
|
0.4853173550 1.0000000000
|
|
9 1 1 1 1
|
|
0.8771463340 1.0000000000
|
|
10 1 1 1 1
|
|
1.6580808204 1.0000000000
|
|
11 1 1 1 1
|
|
3.0628598319 1.0000000000
|
|
12 1 1 1 1
|
|
5.6182082872 1.0000000000
|
|
13 2 2 1 1
|
|
0.2736776775 1.0000000000
|
|
14 2 2 1 1
|
|
0.6343750333 1.0000000000
|
|
15 2 2 1 1
|
|
1.2802282042 1.0000000000
|
|
16 2 2 1 1
|
|
2.2888116208 1.0000000000
|
|
17 2 2 1 1
|
|
5.0816276346 1.0000000000
|
|
18 3 3 1 1
|
|
0.3049897035 1.0000000000
|
|
19 3 3 1 1
|
|
0.8791208322 1.0000000000
|
|
20 3 3 1 1
|
|
2.4489651956 1.0000000000
|
|
21 4 4 1 1
|
|
0.3859528241 1.0000000000
|
|
22 4 4 1 1
|
|
0.7510777433 1.0000000000
|
|
23 4 4 1 1
|
|
2.5574798174 1.0000000000
|
|
24 5 5 1 1
|
|
0.3862811637 1.0000000000
|
|
25 5 5 1 1
|
|
1.1168487689 1.0000000000
|
|
26 5 5 1 1
|
|
3.1397344567 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.2e-06
|
|
Pd RI_140_5_5_5_5_3_3_0_1.2e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1892784921 1.0000000000
|
|
2 0 0 1 1
|
|
0.4354192924 1.0000000000
|
|
3 0 0 1 1
|
|
1.4244039299 1.0000000000
|
|
4 0 0 1 1
|
|
2.2008463019 1.0000000000
|
|
5 0 0 1 1
|
|
4.2025626539 1.0000000000
|
|
6 1 1 1 1
|
|
0.2057426986 1.0000000000
|
|
7 1 1 1 1
|
|
0.5196460516 1.0000000000
|
|
8 1 1 1 1
|
|
1.0811970966 1.0000000000
|
|
9 1 1 1 1
|
|
2.1722021587 1.0000000000
|
|
10 1 1 1 1
|
|
4.7813901487 1.0000000000
|
|
11 2 2 1 1
|
|
0.2607566693 1.0000000000
|
|
12 2 2 1 1
|
|
0.6085665462 1.0000000000
|
|
13 2 2 1 1
|
|
1.3232545956 1.0000000000
|
|
14 2 2 1 1
|
|
2.2619921133 1.0000000000
|
|
15 2 2 1 1
|
|
4.8147888226 1.0000000000
|
|
16 3 3 1 1
|
|
0.2801213927 1.0000000000
|
|
17 3 3 1 1
|
|
0.5748050760 1.0000000000
|
|
18 3 3 1 1
|
|
0.9438297314 1.0000000000
|
|
19 3 3 1 1
|
|
2.5842465557 1.0000000000
|
|
20 3 3 1 1
|
|
4.8046326898 1.0000000000
|
|
21 4 4 1 1
|
|
0.3707410410 1.0000000000
|
|
22 4 4 1 1
|
|
0.7791865797 1.0000000000
|
|
23 4 4 1 1
|
|
2.4123089612 1.0000000000
|
|
24 5 5 1 1
|
|
0.3985273550 1.0000000000
|
|
25 5 5 1 1
|
|
1.0554393954 1.0000000000
|
|
26 5 5 1 1
|
|
2.5059369095 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 5.3e-07
|
|
Pd RI_149_5_5_5_5_4_3_0_5.3e-07
|
|
27
|
|
1 0 0 1 1
|
|
0.1893171751 1.0000000000
|
|
2 0 0 1 1
|
|
0.4242247412 1.0000000000
|
|
3 0 0 1 1
|
|
1.2609123404 1.0000000000
|
|
4 0 0 1 1
|
|
2.3943923337 1.0000000000
|
|
5 0 0 1 1
|
|
4.7126485622 1.0000000000
|
|
6 1 1 1 1
|
|
0.2045090791 1.0000000000
|
|
7 1 1 1 1
|
|
0.5015856872 1.0000000000
|
|
8 1 1 1 1
|
|
1.0985450323 1.0000000000
|
|
9 1 1 1 1
|
|
2.1039254917 1.0000000000
|
|
10 1 1 1 1
|
|
4.4585762400 1.0000000000
|
|
11 2 2 1 1
|
|
0.2417131740 1.0000000000
|
|
12 2 2 1 1
|
|
0.5551881310 1.0000000000
|
|
13 2 2 1 1
|
|
1.1541409942 1.0000000000
|
|
14 2 2 1 1
|
|
2.2696245208 1.0000000000
|
|
15 2 2 1 1
|
|
5.4197622167 1.0000000000
|
|
16 3 3 1 1
|
|
0.2671035755 1.0000000000
|
|
17 3 3 1 1
|
|
0.5641232549 1.0000000000
|
|
18 3 3 1 1
|
|
0.9211610449 1.0000000000
|
|
19 3 3 1 1
|
|
2.6449342062 1.0000000000
|
|
20 3 3 1 1
|
|
4.5067055372 1.0000000000
|
|
21 4 4 1 1
|
|
0.3066263757 1.0000000000
|
|
22 4 4 1 1
|
|
0.7164991152 1.0000000000
|
|
23 4 4 1 1
|
|
1.5726252166 1.0000000000
|
|
24 4 4 1 1
|
|
3.0686613133 1.0000000000
|
|
25 5 5 1 1
|
|
0.3411741643 1.0000000000
|
|
26 5 5 1 1
|
|
1.0373470404 1.0000000000
|
|
27 5 5 1 1
|
|
2.5693048425 1.0000000000
|
|
|
|
# RI basis set for Pd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.0e-07
|
|
Pd RI_159_7_6_6_5_4_3_0_2.0e-07
|
|
31
|
|
1 0 0 1 1
|
|
0.2363040751 1.0000000000
|
|
2 0 0 1 1
|
|
0.4153123681 1.0000000000
|
|
3 0 0 1 1
|
|
0.7222420202 1.0000000000
|
|
4 0 0 1 1
|
|
1.2247422944 1.0000000000
|
|
5 0 0 1 1
|
|
2.0499691798 1.0000000000
|
|
6 0 0 1 1
|
|
3.4045726274 1.0000000000
|
|
7 0 0 1 1
|
|
5.6422085743 1.0000000000
|
|
8 1 1 1 1
|
|
0.2306334899 1.0000000000
|
|
9 1 1 1 1
|
|
0.4432174866 1.0000000000
|
|
10 1 1 1 1
|
|
0.8260299499 1.0000000000
|
|
11 1 1 1 1
|
|
1.7153980743 1.0000000000
|
|
12 1 1 1 1
|
|
3.0460666681 1.0000000000
|
|
13 1 1 1 1
|
|
5.3808264117 1.0000000000
|
|
14 2 2 1 1
|
|
0.2592838007 1.0000000000
|
|
15 2 2 1 1
|
|
0.4878815175 1.0000000000
|
|
16 2 2 1 1
|
|
0.8699532671 1.0000000000
|
|
17 2 2 1 1
|
|
1.6736742636 1.0000000000
|
|
18 2 2 1 1
|
|
3.1048113068 1.0000000000
|
|
19 2 2 1 1
|
|
5.6085126494 1.0000000000
|
|
20 3 3 1 1
|
|
0.2734700493 1.0000000000
|
|
21 3 3 1 1
|
|
0.4809057429 1.0000000000
|
|
22 3 3 1 1
|
|
1.0127716225 1.0000000000
|
|
23 3 3 1 1
|
|
2.5825577731 1.0000000000
|
|
24 3 3 1 1
|
|
5.0679516153 1.0000000000
|
|
25 4 4 1 1
|
|
0.3410551114 1.0000000000
|
|
26 4 4 1 1
|
|
0.8048650547 1.0000000000
|
|
27 4 4 1 1
|
|
2.2806021180 1.0000000000
|
|
28 4 4 1 1
|
|
4.7295359806 1.0000000000
|
|
29 5 5 1 1
|
|
0.3618306385 1.0000000000
|
|
30 5 5 1 1
|
|
1.0498340225 1.0000000000
|
|
31 5 5 1 1
|
|
2.4603377176 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.4e-02
|
|
Ag RI_20_2_2_1_1_0_0_0_1.4e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.2591358599 1.0000000000
|
|
2 0 0 1 1
|
|
0.7596642717 1.0000000000
|
|
3 1 1 1 1
|
|
0.2647614118 1.0000000000
|
|
4 1 1 1 1
|
|
0.6876034454 1.0000000000
|
|
5 2 2 1 1
|
|
2.2975861684 1.0000000000
|
|
6 3 3 1 1
|
|
1.0779484240 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 5.7e-03
|
|
Ag RI_32_2_2_2_2_0_0_0_5.7e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.2779893004 1.0000000000
|
|
2 0 0 1 1
|
|
0.9525001891 1.0000000000
|
|
3 1 1 1 1
|
|
0.3159408625 1.0000000000
|
|
4 1 1 1 1
|
|
0.8819911948 1.0000000000
|
|
5 2 2 1 1
|
|
0.4162145647 1.0000000000
|
|
6 2 2 1 1
|
|
1.5633642082 1.0000000000
|
|
7 3 3 1 1
|
|
0.4318006875 1.0000000000
|
|
8 3 3 1 1
|
|
1.6144187052 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.8e-03
|
|
Ag RI_51_3_2_2_2_2_0_0_2.8e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.2417417269 1.0000000000
|
|
2 0 0 1 1
|
|
1.2076562148 1.0000000000
|
|
3 0 0 1 1
|
|
5.0738406512 1.0000000000
|
|
4 1 1 1 1
|
|
0.3442860975 1.0000000000
|
|
5 1 1 1 1
|
|
0.8487867566 1.0000000000
|
|
6 2 2 1 1
|
|
0.6074943469 1.0000000000
|
|
7 2 2 1 1
|
|
1.8521160328 1.0000000000
|
|
8 3 3 1 1
|
|
0.4365356908 1.0000000000
|
|
9 3 3 1 1
|
|
1.5441143204 1.0000000000
|
|
10 4 4 1 1
|
|
0.2727323416 1.0000000000
|
|
11 4 4 1 1
|
|
3.4999456127 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.3e-03
|
|
Ag RI_55_2_3_2_2_1_1_0_1.3e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.3773747312 1.0000000000
|
|
2 0 0 1 1
|
|
0.6046665616 1.0000000000
|
|
3 1 1 1 1
|
|
0.3295262080 1.0000000000
|
|
4 1 1 1 1
|
|
0.9061111664 1.0000000000
|
|
5 1 1 1 1
|
|
1.1350926031 1.0000000000
|
|
6 2 2 1 1
|
|
0.4564720022 1.0000000000
|
|
7 2 2 1 1
|
|
1.9534009633 1.0000000000
|
|
8 3 3 1 1
|
|
0.5044158715 1.0000000000
|
|
9 3 3 1 1
|
|
1.3275346663 1.0000000000
|
|
10 4 4 1 1
|
|
3.4893800149 1.0000000000
|
|
11 5 5 1 1
|
|
1.4452547991 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 5.0e-04
|
|
Ag RI_62_4_3_3_2_1_1_0_5.0e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.1436970875 1.0000000000
|
|
2 0 0 1 1
|
|
0.3285293382 1.0000000000
|
|
3 0 0 1 1
|
|
1.5602515943 1.0000000000
|
|
4 0 0 1 1
|
|
4.4447396314 1.0000000000
|
|
5 1 1 1 1
|
|
0.3463686109 1.0000000000
|
|
6 1 1 1 1
|
|
0.5840237452 1.0000000000
|
|
7 1 1 1 1
|
|
0.9394072056 1.0000000000
|
|
8 2 2 1 1
|
|
0.2217170343 1.0000000000
|
|
9 2 2 1 1
|
|
0.6589624917 1.0000000000
|
|
10 2 2 1 1
|
|
2.2210202501 1.0000000000
|
|
11 3 3 1 1
|
|
0.6641932437 1.0000000000
|
|
12 3 3 1 1
|
|
1.5678656631 1.0000000000
|
|
13 4 4 1 1
|
|
3.5064901889 1.0000000000
|
|
14 5 5 1 1
|
|
0.9455072940 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.0e-04
|
|
Ag RI_71_4_3_3_2_2_1_0_2.0e-04
|
|
15
|
|
1 0 0 1 1
|
|
0.1536821748 1.0000000000
|
|
2 0 0 1 1
|
|
0.3271135706 1.0000000000
|
|
3 0 0 1 1
|
|
0.9937464582 1.0000000000
|
|
4 0 0 1 1
|
|
3.4260252520 1.0000000000
|
|
5 1 1 1 1
|
|
0.3325563889 1.0000000000
|
|
6 1 1 1 1
|
|
0.5847883411 1.0000000000
|
|
7 1 1 1 1
|
|
1.0202737332 1.0000000000
|
|
8 2 2 1 1
|
|
0.2197463487 1.0000000000
|
|
9 2 2 1 1
|
|
0.6149865324 1.0000000000
|
|
10 2 2 1 1
|
|
1.7217741048 1.0000000000
|
|
11 3 3 1 1
|
|
0.6431999822 1.0000000000
|
|
12 3 3 1 1
|
|
1.5362739970 1.0000000000
|
|
13 4 4 1 1
|
|
0.7215254865 1.0000000000
|
|
14 4 4 1 1
|
|
2.7624550291 1.0000000000
|
|
15 5 5 1 1
|
|
0.9440579395 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 9.1e-05
|
|
Ag RI_78_4_3_3_3_2_1_0_9.1e-05
|
|
16
|
|
1 0 0 1 1
|
|
0.1494985827 1.0000000000
|
|
2 0 0 1 1
|
|
0.3671763336 1.0000000000
|
|
3 0 0 1 1
|
|
1.3253714882 1.0000000000
|
|
4 0 0 1 1
|
|
4.1552906107 1.0000000000
|
|
5 1 1 1 1
|
|
0.2383557164 1.0000000000
|
|
6 1 1 1 1
|
|
0.6202351577 1.0000000000
|
|
7 1 1 1 1
|
|
1.1035471648 1.0000000000
|
|
8 2 2 1 1
|
|
0.2373272723 1.0000000000
|
|
9 2 2 1 1
|
|
0.6060409867 1.0000000000
|
|
10 2 2 1 1
|
|
2.0934371393 1.0000000000
|
|
11 3 3 1 1
|
|
0.2353296770 1.0000000000
|
|
12 3 3 1 1
|
|
0.8765697353 1.0000000000
|
|
13 3 3 1 1
|
|
1.8515374031 1.0000000000
|
|
14 4 4 1 1
|
|
0.4806020414 1.0000000000
|
|
15 4 4 1 1
|
|
3.4445992404 1.0000000000
|
|
16 5 5 1 1
|
|
1.1050722859 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 4.1e-05
|
|
Ag RI_82_5_4_3_3_2_1_0_4.1e-05
|
|
18
|
|
1 0 0 1 1
|
|
0.1561929292 1.0000000000
|
|
2 0 0 1 1
|
|
0.3896108882 1.0000000000
|
|
3 0 0 1 1
|
|
0.8855146422 1.0000000000
|
|
4 0 0 1 1
|
|
1.6171563130 1.0000000000
|
|
5 0 0 1 1
|
|
3.4698066102 1.0000000000
|
|
6 1 1 1 1
|
|
0.1954366662 1.0000000000
|
|
7 1 1 1 1
|
|
0.6443967992 1.0000000000
|
|
8 1 1 1 1
|
|
1.0832005507 1.0000000000
|
|
9 1 1 1 1
|
|
3.6584396160 1.0000000000
|
|
10 2 2 1 1
|
|
0.2283929603 1.0000000000
|
|
11 2 2 1 1
|
|
0.6314981633 1.0000000000
|
|
12 2 2 1 1
|
|
1.7474676055 1.0000000000
|
|
13 3 3 1 1
|
|
0.2387431932 1.0000000000
|
|
14 3 3 1 1
|
|
0.8006525391 1.0000000000
|
|
15 3 3 1 1
|
|
1.7887164127 1.0000000000
|
|
16 4 4 1 1
|
|
0.6907282005 1.0000000000
|
|
17 4 4 1 1
|
|
2.9118091490 1.0000000000
|
|
18 5 5 1 1
|
|
1.0463624007 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.8e-05
|
|
Ag RI_100_6_5_4_3_3_1_0_1.8e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1545793101 1.0000000000
|
|
2 0 0 1 1
|
|
0.3016590791 1.0000000000
|
|
3 0 0 1 1
|
|
0.5926580976 1.0000000000
|
|
4 0 0 1 1
|
|
1.1597399919 1.0000000000
|
|
5 0 0 1 1
|
|
2.2453404800 1.0000000000
|
|
6 0 0 1 1
|
|
4.3308315846 1.0000000000
|
|
7 1 1 1 1
|
|
0.1922759582 1.0000000000
|
|
8 1 1 1 1
|
|
0.4412841722 1.0000000000
|
|
9 1 1 1 1
|
|
0.5648044385 1.0000000000
|
|
10 1 1 1 1
|
|
1.2536973556 1.0000000000
|
|
11 1 1 1 1
|
|
3.2016765711 1.0000000000
|
|
12 2 2 1 1
|
|
0.2014846040 1.0000000000
|
|
13 2 2 1 1
|
|
0.6306474877 1.0000000000
|
|
14 2 2 1 1
|
|
1.8380553182 1.0000000000
|
|
15 2 2 1 1
|
|
3.0793414256 1.0000000000
|
|
16 3 3 1 1
|
|
0.2751297907 1.0000000000
|
|
17 3 3 1 1
|
|
0.8561421581 1.0000000000
|
|
18 3 3 1 1
|
|
1.6644463988 1.0000000000
|
|
19 4 4 1 1
|
|
0.2635708065 1.0000000000
|
|
20 4 4 1 1
|
|
0.7762692725 1.0000000000
|
|
21 4 4 1 1
|
|
2.5235592993 1.0000000000
|
|
22 5 5 1 1
|
|
1.1149448225 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 8.1e-06
|
|
Ag RI_111_6_5_4_3_3_2_0_8.1e-06
|
|
23
|
|
1 0 0 1 1
|
|
0.1543263033 1.0000000000
|
|
2 0 0 1 1
|
|
0.3005794486 1.0000000000
|
|
3 0 0 1 1
|
|
0.5927209222 1.0000000000
|
|
4 0 0 1 1
|
|
1.1648876689 1.0000000000
|
|
5 0 0 1 1
|
|
2.2473044223 1.0000000000
|
|
6 0 0 1 1
|
|
4.3151635264 1.0000000000
|
|
7 1 1 1 1
|
|
0.1621090929 1.0000000000
|
|
8 1 1 1 1
|
|
0.4231769655 1.0000000000
|
|
9 1 1 1 1
|
|
0.5814855160 1.0000000000
|
|
10 1 1 1 1
|
|
1.2935909241 1.0000000000
|
|
11 1 1 1 1
|
|
3.3701350488 1.0000000000
|
|
12 2 2 1 1
|
|
0.1919729718 1.0000000000
|
|
13 2 2 1 1
|
|
0.6175783778 1.0000000000
|
|
14 2 2 1 1
|
|
1.8230275723 1.0000000000
|
|
15 2 2 1 1
|
|
3.1179241748 1.0000000000
|
|
16 3 3 1 1
|
|
0.2628348533 1.0000000000
|
|
17 3 3 1 1
|
|
0.8712812425 1.0000000000
|
|
18 3 3 1 1
|
|
1.6099018882 1.0000000000
|
|
19 4 4 1 1
|
|
0.2443793580 1.0000000000
|
|
20 4 4 1 1
|
|
0.7332902158 1.0000000000
|
|
21 4 4 1 1
|
|
2.6627668846 1.0000000000
|
|
22 5 5 1 1
|
|
0.4067853513 1.0000000000
|
|
23 5 5 1 1
|
|
1.2167334409 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.9e-06
|
|
Ag RI_119_6_4_4_3_3_3_0_3.9e-06
|
|
23
|
|
1 0 0 1 1
|
|
0.1551450057 1.0000000000
|
|
2 0 0 1 1
|
|
0.3019934770 1.0000000000
|
|
3 0 0 1 1
|
|
0.5903309596 1.0000000000
|
|
4 0 0 1 1
|
|
1.1513428931 1.0000000000
|
|
5 0 0 1 1
|
|
2.2310978700 1.0000000000
|
|
6 0 0 1 1
|
|
4.3143625645 1.0000000000
|
|
7 1 1 1 1
|
|
0.1795056764 1.0000000000
|
|
8 1 1 1 1
|
|
0.5471965017 1.0000000000
|
|
9 1 1 1 1
|
|
1.0507320049 1.0000000000
|
|
10 1 1 1 1
|
|
3.7119806584 1.0000000000
|
|
11 2 2 1 1
|
|
0.1796536738 1.0000000000
|
|
12 2 2 1 1
|
|
0.6063443525 1.0000000000
|
|
13 2 2 1 1
|
|
1.7887401099 1.0000000000
|
|
14 2 2 1 1
|
|
3.4057203722 1.0000000000
|
|
15 3 3 1 1
|
|
0.2335048593 1.0000000000
|
|
16 3 3 1 1
|
|
0.6979028526 1.0000000000
|
|
17 3 3 1 1
|
|
1.7177646663 1.0000000000
|
|
18 4 4 1 1
|
|
0.2230630909 1.0000000000
|
|
19 4 4 1 1
|
|
0.7541225401 1.0000000000
|
|
20 4 4 1 1
|
|
2.5309915590 1.0000000000
|
|
21 5 5 1 1
|
|
0.1677207079 1.0000000000
|
|
22 5 5 1 1
|
|
0.7894727511 1.0000000000
|
|
23 5 5 1 1
|
|
1.9590058186 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.9e-06
|
|
Ag RI_128_5_5_4_4_3_3_0_1.9e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1360276139 1.0000000000
|
|
2 0 0 1 1
|
|
0.4491937619 1.0000000000
|
|
3 0 0 1 1
|
|
1.0496539097 1.0000000000
|
|
4 0 0 1 1
|
|
1.6874677674 1.0000000000
|
|
5 0 0 1 1
|
|
3.0340928147 1.0000000000
|
|
6 1 1 1 1
|
|
0.1546245702 1.0000000000
|
|
7 1 1 1 1
|
|
0.3901768548 1.0000000000
|
|
8 1 1 1 1
|
|
0.8752015678 1.0000000000
|
|
9 1 1 1 1
|
|
1.8705539233 1.0000000000
|
|
10 1 1 1 1
|
|
4.2746336602 1.0000000000
|
|
11 2 2 1 1
|
|
0.1884353142 1.0000000000
|
|
12 2 2 1 1
|
|
0.5805584431 1.0000000000
|
|
13 2 2 1 1
|
|
1.7235678561 1.0000000000
|
|
14 2 2 1 1
|
|
2.8682456800 1.0000000000
|
|
15 3 3 1 1
|
|
0.2005593192 1.0000000000
|
|
16 3 3 1 1
|
|
0.6582265511 1.0000000000
|
|
17 3 3 1 1
|
|
1.4252769689 1.0000000000
|
|
18 3 3 1 1
|
|
2.8336504117 1.0000000000
|
|
19 4 4 1 1
|
|
0.2483066975 1.0000000000
|
|
20 4 4 1 1
|
|
0.6319069236 1.0000000000
|
|
21 4 4 1 1
|
|
2.8747630116 1.0000000000
|
|
22 5 5 1 1
|
|
0.1703233410 1.0000000000
|
|
23 5 5 1 1
|
|
0.6803959737 1.0000000000
|
|
24 5 5 1 1
|
|
1.5654234747 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 9.0e-07
|
|
Ag RI_134_6_5_5_4_3_3_0_9.0e-07
|
|
26
|
|
1 0 0 1 1
|
|
0.1547828536 1.0000000000
|
|
2 0 0 1 1
|
|
0.3017561656 1.0000000000
|
|
3 0 0 1 1
|
|
0.5984810820 1.0000000000
|
|
4 0 0 1 1
|
|
1.1865333893 1.0000000000
|
|
5 0 0 1 1
|
|
2.2757019521 1.0000000000
|
|
6 0 0 1 1
|
|
4.3198287509 1.0000000000
|
|
7 1 1 1 1
|
|
0.1541919862 1.0000000000
|
|
8 1 1 1 1
|
|
0.3900220781 1.0000000000
|
|
9 1 1 1 1
|
|
0.8782444620 1.0000000000
|
|
10 1 1 1 1
|
|
1.8735304333 1.0000000000
|
|
11 1 1 1 1
|
|
4.2771784244 1.0000000000
|
|
12 2 2 1 1
|
|
0.1577601281 1.0000000000
|
|
13 2 2 1 1
|
|
0.3656943040 1.0000000000
|
|
14 2 2 1 1
|
|
0.8081792512 1.0000000000
|
|
15 2 2 1 1
|
|
1.8375885836 1.0000000000
|
|
16 2 2 1 1
|
|
4.2074757048 1.0000000000
|
|
17 3 3 1 1
|
|
0.1998361038 1.0000000000
|
|
18 3 3 1 1
|
|
0.6554306996 1.0000000000
|
|
19 3 3 1 1
|
|
1.3942984913 1.0000000000
|
|
20 3 3 1 1
|
|
2.8599935354 1.0000000000
|
|
21 4 4 1 1
|
|
0.2263421325 1.0000000000
|
|
22 4 4 1 1
|
|
0.7855490676 1.0000000000
|
|
23 4 4 1 1
|
|
2.6418868979 1.0000000000
|
|
24 5 5 1 1
|
|
0.1699287667 1.0000000000
|
|
25 5 5 1 1
|
|
0.6751425319 1.0000000000
|
|
26 5 5 1 1
|
|
1.6001359487 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.0e-07
|
|
Ag RI_141_6_5_5_5_3_3_0_3.0e-07
|
|
27
|
|
1 0 0 1 1
|
|
0.1550997651 1.0000000000
|
|
2 0 0 1 1
|
|
0.3003755166 1.0000000000
|
|
3 0 0 1 1
|
|
0.6151823749 1.0000000000
|
|
4 0 0 1 1
|
|
1.2530802688 1.0000000000
|
|
5 0 0 1 1
|
|
2.3610249971 1.0000000000
|
|
6 0 0 1 1
|
|
4.3441785511 1.0000000000
|
|
7 1 1 1 1
|
|
0.1342307485 1.0000000000
|
|
8 1 1 1 1
|
|
0.3714876153 1.0000000000
|
|
9 1 1 1 1
|
|
0.8240809115 1.0000000000
|
|
10 1 1 1 1
|
|
1.5975190756 1.0000000000
|
|
11 1 1 1 1
|
|
3.8106793711 1.0000000000
|
|
12 2 2 1 1
|
|
0.1610226793 1.0000000000
|
|
13 2 2 1 1
|
|
0.3670393495 1.0000000000
|
|
14 2 2 1 1
|
|
0.7870777951 1.0000000000
|
|
15 2 2 1 1
|
|
1.8309793094 1.0000000000
|
|
16 2 2 1 1
|
|
4.1718560380 1.0000000000
|
|
17 3 3 1 1
|
|
0.1524113914 1.0000000000
|
|
18 3 3 1 1
|
|
0.3592925812 1.0000000000
|
|
19 3 3 1 1
|
|
0.8343706558 1.0000000000
|
|
20 3 3 1 1
|
|
1.6282134134 1.0000000000
|
|
21 3 3 1 1
|
|
3.6823370483 1.0000000000
|
|
22 4 4 1 1
|
|
0.2343922580 1.0000000000
|
|
23 4 4 1 1
|
|
0.7762237876 1.0000000000
|
|
24 4 4 1 1
|
|
2.6620861042 1.0000000000
|
|
25 5 5 1 1
|
|
0.2680328911 1.0000000000
|
|
26 5 5 1 1
|
|
0.8660487119 1.0000000000
|
|
27 5 5 1 1
|
|
1.9489097734 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.4e-07
|
|
Ag RI_147_7_6_5_4_4_3_0_1.4e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1554199305 1.0000000000
|
|
2 0 0 1 1
|
|
0.2716352141 1.0000000000
|
|
3 0 0 1 1
|
|
0.4725887559 1.0000000000
|
|
4 0 0 1 1
|
|
0.8223304176 1.0000000000
|
|
5 0 0 1 1
|
|
1.4343212242 1.0000000000
|
|
6 0 0 1 1
|
|
2.4918744497 1.0000000000
|
|
7 0 0 1 1
|
|
4.3162199824 1.0000000000
|
|
8 1 1 1 1
|
|
0.1482520585 1.0000000000
|
|
9 1 1 1 1
|
|
0.3006417471 1.0000000000
|
|
10 1 1 1 1
|
|
0.5681334197 1.0000000000
|
|
11 1 1 1 1
|
|
1.1135565548 1.0000000000
|
|
12 1 1 1 1
|
|
2.1958138959 1.0000000000
|
|
13 1 1 1 1
|
|
4.2808570001 1.0000000000
|
|
14 2 2 1 1
|
|
0.1463725412 1.0000000000
|
|
15 2 2 1 1
|
|
0.3581936731 1.0000000000
|
|
16 2 2 1 1
|
|
0.8146347211 1.0000000000
|
|
17 2 2 1 1
|
|
1.8848090652 1.0000000000
|
|
18 2 2 1 1
|
|
4.1631392348 1.0000000000
|
|
19 3 3 1 1
|
|
0.2133316363 1.0000000000
|
|
20 3 3 1 1
|
|
0.5418245474 1.0000000000
|
|
21 3 3 1 1
|
|
1.4026518210 1.0000000000
|
|
22 3 3 1 1
|
|
3.0263757801 1.0000000000
|
|
23 4 4 1 1
|
|
0.2150666798 1.0000000000
|
|
24 4 4 1 1
|
|
0.6139912777 1.0000000000
|
|
25 4 4 1 1
|
|
1.3092114101 1.0000000000
|
|
26 4 4 1 1
|
|
2.8138522499 1.0000000000
|
|
27 5 5 1 1
|
|
0.2461347201 1.0000000000
|
|
28 5 5 1 1
|
|
0.6623154236 1.0000000000
|
|
29 5 5 1 1
|
|
1.7460549031 1.0000000000
|
|
|
|
# RI basis set for Ag, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 6.2e-08
|
|
Ag RI_159_7_6_6_5_4_3_0_6.2e-08
|
|
31
|
|
1 0 0 1 1
|
|
0.1560053691 1.0000000000
|
|
2 0 0 1 1
|
|
0.2729098840 1.0000000000
|
|
3 0 0 1 1
|
|
0.4747849030 1.0000000000
|
|
4 0 0 1 1
|
|
0.8248663637 1.0000000000
|
|
5 0 0 1 1
|
|
1.4363801912 1.0000000000
|
|
6 0 0 1 1
|
|
2.4919934774 1.0000000000
|
|
7 0 0 1 1
|
|
4.3112572023 1.0000000000
|
|
8 1 1 1 1
|
|
0.1500720478 1.0000000000
|
|
9 1 1 1 1
|
|
0.3001071572 1.0000000000
|
|
10 1 1 1 1
|
|
0.5812914494 1.0000000000
|
|
11 1 1 1 1
|
|
1.1496506949 1.0000000000
|
|
12 1 1 1 1
|
|
2.2196820173 1.0000000000
|
|
13 1 1 1 1
|
|
4.2781164216 1.0000000000
|
|
14 2 2 1 1
|
|
0.1558507925 1.0000000000
|
|
15 2 2 1 1
|
|
0.3061640099 1.0000000000
|
|
16 2 2 1 1
|
|
0.5986112026 1.0000000000
|
|
17 2 2 1 1
|
|
1.1528672970 1.0000000000
|
|
18 2 2 1 1
|
|
2.1997834581 1.0000000000
|
|
19 2 2 1 1
|
|
4.2274776428 1.0000000000
|
|
20 3 3 1 1
|
|
0.1690844096 1.0000000000
|
|
21 3 3 1 1
|
|
0.3788498573 1.0000000000
|
|
22 3 3 1 1
|
|
0.7812395251 1.0000000000
|
|
23 3 3 1 1
|
|
1.7358908112 1.0000000000
|
|
24 3 3 1 1
|
|
4.0958740323 1.0000000000
|
|
25 4 4 1 1
|
|
0.1768293299 1.0000000000
|
|
26 4 4 1 1
|
|
0.4368727971 1.0000000000
|
|
27 4 4 1 1
|
|
0.9092608966 1.0000000000
|
|
28 4 4 1 1
|
|
2.7742569473 1.0000000000
|
|
29 5 5 1 1
|
|
0.2346414190 1.0000000000
|
|
30 5 5 1 1
|
|
0.8140453112 1.0000000000
|
|
31 5 5 1 1
|
|
1.9612847612 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.7e-02
|
|
Cd RI_20_2_2_1_1_0_0_0_1.7e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.1592335214 1.0000000000
|
|
2 0 0 1 1
|
|
0.9101433951 1.0000000000
|
|
3 1 1 1 1
|
|
0.3499008303 1.0000000000
|
|
4 1 1 1 1
|
|
0.5794713126 1.0000000000
|
|
5 2 2 1 1
|
|
2.5193534382 1.0000000000
|
|
6 3 3 1 1
|
|
0.9713652484 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 8.1e-03
|
|
Cd RI_29_3_3_2_1_0_0_0_8.1e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.3179638133 1.0000000000
|
|
2 0 0 1 1
|
|
0.5901743589 1.0000000000
|
|
3 0 0 1 1
|
|
1.1072959133 1.0000000000
|
|
4 1 1 1 1
|
|
0.1958530796 1.0000000000
|
|
5 1 1 1 1
|
|
0.6531669894 1.0000000000
|
|
6 1 1 1 1
|
|
1.7678964579 1.0000000000
|
|
7 2 2 1 1
|
|
0.2653486703 1.0000000000
|
|
8 2 2 1 1
|
|
1.7827493886 1.0000000000
|
|
9 3 3 1 1
|
|
0.9623521913 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.9e-03
|
|
Cd RI_43_4_2_2_2_1_0_0_3.9e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.1813764791 1.0000000000
|
|
2 0 0 1 1
|
|
0.4161719131 1.0000000000
|
|
3 0 0 1 1
|
|
1.1543112858 1.0000000000
|
|
4 0 0 1 1
|
|
3.7998869381 1.0000000000
|
|
5 1 1 1 1
|
|
0.3177856063 1.0000000000
|
|
6 1 1 1 1
|
|
0.7752218273 1.0000000000
|
|
7 2 2 1 1
|
|
0.2765214526 1.0000000000
|
|
8 2 2 1 1
|
|
1.8459135287 1.0000000000
|
|
9 3 3 1 1
|
|
0.4196081934 1.0000000000
|
|
10 3 3 1 1
|
|
1.3902593288 1.0000000000
|
|
11 4 4 1 1
|
|
3.1272599550 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.0e-03
|
|
Cd RI_55_5_2_2_2_1_1_0_2.0e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.1976993837 1.0000000000
|
|
2 0 0 1 1
|
|
0.4253682682 1.0000000000
|
|
3 0 0 1 1
|
|
0.9195717512 1.0000000000
|
|
4 0 0 1 1
|
|
2.0035991064 1.0000000000
|
|
5 0 0 1 1
|
|
4.3703769265 1.0000000000
|
|
6 1 1 1 1
|
|
0.2765530262 1.0000000000
|
|
7 1 1 1 1
|
|
0.8100386257 1.0000000000
|
|
8 2 2 1 1
|
|
0.2796684743 1.0000000000
|
|
9 2 2 1 1
|
|
1.8522826628 1.0000000000
|
|
10 3 3 1 1
|
|
0.4529666359 1.0000000000
|
|
11 3 3 1 1
|
|
1.3903562977 1.0000000000
|
|
12 4 4 1 1
|
|
3.2216991556 1.0000000000
|
|
13 5 5 1 1
|
|
0.9716916480 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 9.2e-04
|
|
Cd RI_64_3_4_3_2_1_1_0_9.2e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.3767444729 1.0000000000
|
|
2 0 0 1 1
|
|
0.6475234958 1.0000000000
|
|
3 0 0 1 1
|
|
1.1609281836 1.0000000000
|
|
4 1 1 1 1
|
|
0.1625841743 1.0000000000
|
|
5 1 1 1 1
|
|
0.3606836070 1.0000000000
|
|
6 1 1 1 1
|
|
0.7983213536 1.0000000000
|
|
7 1 1 1 1
|
|
1.8036800686 1.0000000000
|
|
8 2 2 1 1
|
|
0.2406920988 1.0000000000
|
|
9 2 2 1 1
|
|
0.6132651517 1.0000000000
|
|
10 2 2 1 1
|
|
1.6755870877 1.0000000000
|
|
11 3 3 1 1
|
|
0.4640681728 1.0000000000
|
|
12 3 3 1 1
|
|
1.2429873334 1.0000000000
|
|
13 4 4 1 1
|
|
2.9984980657 1.0000000000
|
|
14 5 5 1 1
|
|
1.6606627646 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.3e-04
|
|
Cd RI_69_4_3_3_3_1_1_0_3.3e-04
|
|
15
|
|
1 0 0 1 1
|
|
0.1311166147 1.0000000000
|
|
2 0 0 1 1
|
|
0.3474099269 1.0000000000
|
|
3 0 0 1 1
|
|
1.3393987384 1.0000000000
|
|
4 0 0 1 1
|
|
4.0878460546 1.0000000000
|
|
5 1 1 1 1
|
|
0.2222124881 1.0000000000
|
|
6 1 1 1 1
|
|
0.4809527383 1.0000000000
|
|
7 1 1 1 1
|
|
0.8556987639 1.0000000000
|
|
8 2 2 1 1
|
|
0.2720960784 1.0000000000
|
|
9 2 2 1 1
|
|
0.5878160880 1.0000000000
|
|
10 2 2 1 1
|
|
2.0556614346 1.0000000000
|
|
11 3 3 1 1
|
|
0.2846454612 1.0000000000
|
|
12 3 3 1 1
|
|
0.6664510538 1.0000000000
|
|
13 3 3 1 1
|
|
1.7738494517 1.0000000000
|
|
14 4 4 1 1
|
|
3.3778905857 1.0000000000
|
|
15 5 5 1 1
|
|
0.9734355732 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.6e-04
|
|
Cd RI_81_5_5_4_3_1_1_0_1.6e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1703657695 1.0000000000
|
|
2 0 0 1 1
|
|
0.3726920068 1.0000000000
|
|
3 0 0 1 1
|
|
0.8120548623 1.0000000000
|
|
4 0 0 1 1
|
|
1.7159192376 1.0000000000
|
|
5 0 0 1 1
|
|
3.7817278095 1.0000000000
|
|
6 1 1 1 1
|
|
0.1828920621 1.0000000000
|
|
7 1 1 1 1
|
|
0.4194477016 1.0000000000
|
|
8 1 1 1 1
|
|
0.7150005175 1.0000000000
|
|
9 1 1 1 1
|
|
1.5424717870 1.0000000000
|
|
10 1 1 1 1
|
|
3.7523191587 1.0000000000
|
|
11 2 2 1 1
|
|
0.1515029717 1.0000000000
|
|
12 2 2 1 1
|
|
0.3489133603 1.0000000000
|
|
13 2 2 1 1
|
|
0.9257392457 1.0000000000
|
|
14 2 2 1 1
|
|
2.1102736944 1.0000000000
|
|
15 3 3 1 1
|
|
0.2541148173 1.0000000000
|
|
16 3 3 1 1
|
|
0.9647233382 1.0000000000
|
|
17 3 3 1 1
|
|
1.5574623176 1.0000000000
|
|
18 4 4 1 1
|
|
3.5839063278 1.0000000000
|
|
19 5 5 1 1
|
|
1.1904522969 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 4.3e-05
|
|
Cd RI_87_5_4_4_3_2_1_0_4.3e-05
|
|
19
|
|
1 0 0 1 1
|
|
0.1688040492 1.0000000000
|
|
2 0 0 1 1
|
|
0.3708587735 1.0000000000
|
|
3 0 0 1 1
|
|
0.8494008084 1.0000000000
|
|
4 0 0 1 1
|
|
1.8964468912 1.0000000000
|
|
5 0 0 1 1
|
|
4.1893965223 1.0000000000
|
|
6 1 1 1 1
|
|
0.2094468911 1.0000000000
|
|
7 1 1 1 1
|
|
0.5971221762 1.0000000000
|
|
8 1 1 1 1
|
|
0.7696883380 1.0000000000
|
|
9 1 1 1 1
|
|
1.8284547450 1.0000000000
|
|
10 2 2 1 1
|
|
0.1404731443 1.0000000000
|
|
11 2 2 1 1
|
|
0.3739291267 1.0000000000
|
|
12 2 2 1 1
|
|
0.9648639202 1.0000000000
|
|
13 2 2 1 1
|
|
2.0282773952 1.0000000000
|
|
14 3 3 1 1
|
|
0.2665428436 1.0000000000
|
|
15 3 3 1 1
|
|
0.7709902318 1.0000000000
|
|
16 3 3 1 1
|
|
1.5540338715 1.0000000000
|
|
17 4 4 1 1
|
|
0.4820485696 1.0000000000
|
|
18 4 4 1 1
|
|
2.6721830162 1.0000000000
|
|
19 5 5 1 1
|
|
1.1883699723 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.5e-05
|
|
Cd RI_96_4_5_4_4_2_1_0_1.5e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.1287773048 1.0000000000
|
|
2 0 0 1 1
|
|
0.3224548636 1.0000000000
|
|
3 0 0 1 1
|
|
0.9923513519 1.0000000000
|
|
4 0 0 1 1
|
|
3.2976931675 1.0000000000
|
|
5 1 1 1 1
|
|
0.1730385433 1.0000000000
|
|
6 1 1 1 1
|
|
0.3735980850 1.0000000000
|
|
7 1 1 1 1
|
|
0.7345679129 1.0000000000
|
|
8 1 1 1 1
|
|
1.6436431409 1.0000000000
|
|
9 1 1 1 1
|
|
3.8609615191 1.0000000000
|
|
10 2 2 1 1
|
|
0.1352633092 1.0000000000
|
|
11 2 2 1 1
|
|
0.3867925171 1.0000000000
|
|
12 2 2 1 1
|
|
1.0077513102 1.0000000000
|
|
13 2 2 1 1
|
|
1.8186265198 1.0000000000
|
|
14 3 3 1 1
|
|
0.2099845846 1.0000000000
|
|
15 3 3 1 1
|
|
0.6129286477 1.0000000000
|
|
16 3 3 1 1
|
|
0.9380064475 1.0000000000
|
|
17 3 3 1 1
|
|
2.6194593799 1.0000000000
|
|
18 4 4 1 1
|
|
0.5183531537 1.0000000000
|
|
19 4 4 1 1
|
|
2.8183825892 1.0000000000
|
|
20 5 5 1 1
|
|
1.2820362110 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 6.9e-06
|
|
Cd RI_120_4_5_4_3_3_3_0_6.9e-06
|
|
22
|
|
1 0 0 1 1
|
|
0.2263428819 1.0000000000
|
|
2 0 0 1 1
|
|
0.4544076203 1.0000000000
|
|
3 0 0 1 1
|
|
1.0418194580 1.0000000000
|
|
4 0 0 1 1
|
|
3.1965641762 1.0000000000
|
|
5 1 1 1 1
|
|
0.1884684115 1.0000000000
|
|
6 1 1 1 1
|
|
0.4265288556 1.0000000000
|
|
7 1 1 1 1
|
|
0.8534158721 1.0000000000
|
|
8 1 1 1 1
|
|
1.8139627838 1.0000000000
|
|
9 1 1 1 1
|
|
4.0937540485 1.0000000000
|
|
10 2 2 1 1
|
|
0.1567602106 1.0000000000
|
|
11 2 2 1 1
|
|
0.3425464358 1.0000000000
|
|
12 2 2 1 1
|
|
0.8601655307 1.0000000000
|
|
13 2 2 1 1
|
|
1.8626056931 1.0000000000
|
|
14 3 3 1 1
|
|
0.2368259466 1.0000000000
|
|
15 3 3 1 1
|
|
0.6959810712 1.0000000000
|
|
16 3 3 1 1
|
|
1.7166433596 1.0000000000
|
|
17 4 4 1 1
|
|
0.2199241334 1.0000000000
|
|
18 4 4 1 1
|
|
0.4299683919 1.0000000000
|
|
19 4 4 1 1
|
|
3.0145360413 1.0000000000
|
|
20 5 5 1 1
|
|
0.1572630120 1.0000000000
|
|
21 5 5 1 1
|
|
0.8278365311 1.0000000000
|
|
22 5 5 1 1
|
|
2.1291882096 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.3e-06
|
|
Cd RI_125_5_4_4_4_3_3_0_3.3e-06
|
|
23
|
|
1 0 0 1 1
|
|
0.1586579769 1.0000000000
|
|
2 0 0 1 1
|
|
0.3860510274 1.0000000000
|
|
3 0 0 1 1
|
|
0.9192253897 1.0000000000
|
|
4 0 0 1 1
|
|
1.7436153232 1.0000000000
|
|
5 0 0 1 1
|
|
3.6188155104 1.0000000000
|
|
6 1 1 1 1
|
|
0.2464652750 1.0000000000
|
|
7 1 1 1 1
|
|
0.6689814529 1.0000000000
|
|
8 1 1 1 1
|
|
0.9190377997 1.0000000000
|
|
9 1 1 1 1
|
|
3.0905355719 1.0000000000
|
|
10 2 2 1 1
|
|
0.1419619632 1.0000000000
|
|
11 2 2 1 1
|
|
0.3456016606 1.0000000000
|
|
12 2 2 1 1
|
|
0.9975776703 1.0000000000
|
|
13 2 2 1 1
|
|
1.8167915528 1.0000000000
|
|
14 3 3 1 1
|
|
0.2258603126 1.0000000000
|
|
15 3 3 1 1
|
|
0.6162955905 1.0000000000
|
|
16 3 3 1 1
|
|
1.2602997811 1.0000000000
|
|
17 3 3 1 1
|
|
2.8419409213 1.0000000000
|
|
18 4 4 1 1
|
|
0.4389151508 1.0000000000
|
|
19 4 4 1 1
|
|
0.5936227059 1.0000000000
|
|
20 4 4 1 1
|
|
3.0119461791 1.0000000000
|
|
21 5 5 1 1
|
|
0.1763696698 1.0000000000
|
|
22 5 5 1 1
|
|
0.6501468202 1.0000000000
|
|
23 5 5 1 1
|
|
1.5913548825 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.6e-06
|
|
Cd RI_128_5_5_4_4_3_3_0_1.6e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1770648440 1.0000000000
|
|
2 0 0 1 1
|
|
0.3878954553 1.0000000000
|
|
3 0 0 1 1
|
|
0.9027674168 1.0000000000
|
|
4 0 0 1 1
|
|
1.9325536934 1.0000000000
|
|
5 0 0 1 1
|
|
4.0943030538 1.0000000000
|
|
6 1 1 1 1
|
|
0.1795511064 1.0000000000
|
|
7 1 1 1 1
|
|
0.4058747239 1.0000000000
|
|
8 1 1 1 1
|
|
0.8724257887 1.0000000000
|
|
9 1 1 1 1
|
|
1.8832102348 1.0000000000
|
|
10 1 1 1 1
|
|
4.2172110762 1.0000000000
|
|
11 2 2 1 1
|
|
0.1545575235 1.0000000000
|
|
12 2 2 1 1
|
|
0.3482537991 1.0000000000
|
|
13 2 2 1 1
|
|
0.8954606360 1.0000000000
|
|
14 2 2 1 1
|
|
1.9571609344 1.0000000000
|
|
15 3 3 1 1
|
|
0.2240608780 1.0000000000
|
|
16 3 3 1 1
|
|
0.6622094195 1.0000000000
|
|
17 3 3 1 1
|
|
1.2082419624 1.0000000000
|
|
18 3 3 1 1
|
|
3.4982173941 1.0000000000
|
|
19 4 4 1 1
|
|
0.1566378633 1.0000000000
|
|
20 4 4 1 1
|
|
0.4824588561 1.0000000000
|
|
21 4 4 1 1
|
|
3.1372219248 1.0000000000
|
|
22 5 5 1 1
|
|
0.1677333459 1.0000000000
|
|
23 5 5 1 1
|
|
0.6756477202 1.0000000000
|
|
24 5 5 1 1
|
|
1.5846225479 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 6.6e-07
|
|
Cd RI_133_7_6_4_4_3_3_0_6.6e-07
|
|
27
|
|
1 0 0 1 1
|
|
0.1895220919 1.0000000000
|
|
2 0 0 1 1
|
|
0.3198962389 1.0000000000
|
|
3 0 0 1 1
|
|
0.5403713677 1.0000000000
|
|
4 0 0 1 1
|
|
0.9113610117 1.0000000000
|
|
5 0 0 1 1
|
|
1.5326634435 1.0000000000
|
|
6 0 0 1 1
|
|
2.5801073321 1.0000000000
|
|
7 0 0 1 1
|
|
4.3543230853 1.0000000000
|
|
8 1 1 1 1
|
|
0.1683126010 1.0000000000
|
|
9 1 1 1 1
|
|
0.3440385555 1.0000000000
|
|
10 1 1 1 1
|
|
0.6550060678 1.0000000000
|
|
11 1 1 1 1
|
|
1.2042978069 1.0000000000
|
|
12 1 1 1 1
|
|
2.2922627543 1.0000000000
|
|
13 1 1 1 1
|
|
4.3258989028 1.0000000000
|
|
14 2 2 1 1
|
|
0.1382693859 1.0000000000
|
|
15 2 2 1 1
|
|
0.3216082258 1.0000000000
|
|
16 2 2 1 1
|
|
0.9441524435 1.0000000000
|
|
17 2 2 1 1
|
|
1.9366021472 1.0000000000
|
|
18 3 3 1 1
|
|
0.2043484145 1.0000000000
|
|
19 3 3 1 1
|
|
0.5119845327 1.0000000000
|
|
20 3 3 1 1
|
|
1.2043883212 1.0000000000
|
|
21 3 3 1 1
|
|
2.7906974531 1.0000000000
|
|
22 4 4 1 1
|
|
0.2154659806 1.0000000000
|
|
23 4 4 1 1
|
|
0.4321795224 1.0000000000
|
|
24 4 4 1 1
|
|
3.1662932304 1.0000000000
|
|
25 5 5 1 1
|
|
0.2957572142 1.0000000000
|
|
26 5 5 1 1
|
|
0.8717707455 1.0000000000
|
|
27 5 5 1 1
|
|
1.9054766522 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.3e-07
|
|
Cd RI_141_7_7_5_4_3_3_0_3.3e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1901510608 1.0000000000
|
|
2 0 0 1 1
|
|
0.3209801879 1.0000000000
|
|
3 0 0 1 1
|
|
0.5411481091 1.0000000000
|
|
4 0 0 1 1
|
|
0.9121381043 1.0000000000
|
|
5 0 0 1 1
|
|
1.5377381634 1.0000000000
|
|
6 0 0 1 1
|
|
2.5904319119 1.0000000000
|
|
7 0 0 1 1
|
|
4.3620744059 1.0000000000
|
|
8 1 1 1 1
|
|
0.1888893690 1.0000000000
|
|
9 1 1 1 1
|
|
0.3204048647 1.0000000000
|
|
10 1 1 1 1
|
|
0.5415188101 1.0000000000
|
|
11 1 1 1 1
|
|
0.9124962488 1.0000000000
|
|
12 1 1 1 1
|
|
1.5359485048 1.0000000000
|
|
13 1 1 1 1
|
|
2.5858802214 1.0000000000
|
|
14 1 1 1 1
|
|
4.3548297972 1.0000000000
|
|
15 2 2 1 1
|
|
0.1500851268 1.0000000000
|
|
16 2 2 1 1
|
|
0.3311195054 1.0000000000
|
|
17 2 2 1 1
|
|
0.7982920538 1.0000000000
|
|
18 2 2 1 1
|
|
1.8863946220 1.0000000000
|
|
19 2 2 1 1
|
|
4.2419431261 1.0000000000
|
|
20 3 3 1 1
|
|
0.2139486537 1.0000000000
|
|
21 3 3 1 1
|
|
0.5435220269 1.0000000000
|
|
22 3 3 1 1
|
|
1.3293046914 1.0000000000
|
|
23 3 3 1 1
|
|
3.1922922645 1.0000000000
|
|
24 4 4 1 1
|
|
0.2324011892 1.0000000000
|
|
25 4 4 1 1
|
|
0.4698121933 1.0000000000
|
|
26 4 4 1 1
|
|
2.9941544285 1.0000000000
|
|
27 5 5 1 1
|
|
0.2816789469 1.0000000000
|
|
28 5 5 1 1
|
|
0.7979740020 1.0000000000
|
|
29 5 5 1 1
|
|
1.9550829999 1.0000000000
|
|
|
|
# RI basis set for Cd, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.3e-07
|
|
Cd RI_149_5_5_5_5_4_3_0_1.3e-07
|
|
27
|
|
1 0 0 1 1
|
|
0.1433024163 1.0000000000
|
|
2 0 0 1 1
|
|
0.3224352821 1.0000000000
|
|
3 0 0 1 1
|
|
0.8684542154 1.0000000000
|
|
4 0 0 1 1
|
|
1.7153004787 1.0000000000
|
|
5 0 0 1 1
|
|
3.4172818749 1.0000000000
|
|
6 1 1 1 1
|
|
0.1418698822 1.0000000000
|
|
7 1 1 1 1
|
|
0.3531872858 1.0000000000
|
|
8 1 1 1 1
|
|
0.7672297347 1.0000000000
|
|
9 1 1 1 1
|
|
1.5089013392 1.0000000000
|
|
10 1 1 1 1
|
|
3.6328046666 1.0000000000
|
|
11 2 2 1 1
|
|
0.1475762929 1.0000000000
|
|
12 2 2 1 1
|
|
0.3417252139 1.0000000000
|
|
13 2 2 1 1
|
|
0.7555693061 1.0000000000
|
|
14 2 2 1 1
|
|
1.9229425803 1.0000000000
|
|
15 2 2 1 1
|
|
4.1883715966 1.0000000000
|
|
16 3 3 1 1
|
|
0.1761291614 1.0000000000
|
|
17 3 3 1 1
|
|
0.4144060852 1.0000000000
|
|
18 3 3 1 1
|
|
0.9276155009 1.0000000000
|
|
19 3 3 1 1
|
|
1.6585828337 1.0000000000
|
|
20 3 3 1 1
|
|
3.7980081396 1.0000000000
|
|
21 4 4 1 1
|
|
0.1483122718 1.0000000000
|
|
22 4 4 1 1
|
|
0.5334036372 1.0000000000
|
|
23 4 4 1 1
|
|
1.9214922845 1.0000000000
|
|
24 4 4 1 1
|
|
3.5879045910 1.0000000000
|
|
25 5 5 1 1
|
|
0.2946984396 1.0000000000
|
|
26 5 5 1 1
|
|
0.9399963758 1.0000000000
|
|
27 5 5 1 1
|
|
2.0714164674 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.6e-02
|
|
In RI_28_1_2_1_1_1_0_0_1.6e-02
|
|
6
|
|
1 0 0 1 1
|
|
1.4002695454 1.0000000000
|
|
2 1 1 1 1
|
|
0.3885414069 1.0000000000
|
|
3 1 1 1 1
|
|
0.7919491228 1.0000000000
|
|
4 2 2 1 1
|
|
1.7937280855 1.0000000000
|
|
5 3 3 1 1
|
|
1.1628754886 1.0000000000
|
|
6 4 4 1 1
|
|
0.4815003073 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 6.4e-03
|
|
In RI_32_2_2_2_2_0_0_0_6.4e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.3965333350 1.0000000000
|
|
2 0 0 1 1
|
|
0.9435429306 1.0000000000
|
|
3 1 1 1 1
|
|
0.3306245748 1.0000000000
|
|
4 1 1 1 1
|
|
1.0556695454 1.0000000000
|
|
5 2 2 1 1
|
|
0.3271933601 1.0000000000
|
|
6 2 2 1 1
|
|
2.2294629411 1.0000000000
|
|
7 3 3 1 1
|
|
0.4720939954 1.0000000000
|
|
8 3 3 1 1
|
|
1.8220959534 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.7e-03
|
|
In RI_51_3_4_3_3_0_0_0_2.7e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.1847134995 1.0000000000
|
|
2 0 0 1 1
|
|
0.3279399155 1.0000000000
|
|
3 0 0 1 1
|
|
0.5942213052 1.0000000000
|
|
4 1 1 1 1
|
|
0.1723609035 1.0000000000
|
|
5 1 1 1 1
|
|
0.3828696483 1.0000000000
|
|
6 1 1 1 1
|
|
1.2516949154 1.0000000000
|
|
7 1 1 1 1
|
|
2.7670035289 1.0000000000
|
|
8 2 2 1 1
|
|
0.2015076572 1.0000000000
|
|
9 2 2 1 1
|
|
0.4326993681 1.0000000000
|
|
10 2 2 1 1
|
|
1.6968463360 1.0000000000
|
|
11 3 3 1 1
|
|
0.2438659487 1.0000000000
|
|
12 3 3 1 1
|
|
0.5974753370 1.0000000000
|
|
13 3 3 1 1
|
|
1.9450499194 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.3e-03
|
|
In RI_61_3_3_3_2_1_1_0_1.3e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.2390643109 1.0000000000
|
|
2 0 0 1 1
|
|
0.4540575587 1.0000000000
|
|
3 0 0 1 1
|
|
0.9000533953 1.0000000000
|
|
4 1 1 1 1
|
|
0.2472457163 1.0000000000
|
|
5 1 1 1 1
|
|
0.4958248550 1.0000000000
|
|
6 1 1 1 1
|
|
0.9155164649 1.0000000000
|
|
7 2 2 1 1
|
|
0.3106109556 1.0000000000
|
|
8 2 2 1 1
|
|
0.5561149527 1.0000000000
|
|
9 2 2 1 1
|
|
2.1157179270 1.0000000000
|
|
10 3 3 1 1
|
|
0.5571227073 1.0000000000
|
|
11 3 3 1 1
|
|
1.6609740740 1.0000000000
|
|
12 4 4 1 1
|
|
4.4745283635 1.0000000000
|
|
13 5 5 1 1
|
|
0.9554069768 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 5.5e-04
|
|
In RI_69_4_3_3_3_1_1_0_5.5e-04
|
|
15
|
|
1 0 0 1 1
|
|
0.1326360854 1.0000000000
|
|
2 0 0 1 1
|
|
0.3205745530 1.0000000000
|
|
3 0 0 1 1
|
|
1.5557017340 1.0000000000
|
|
4 0 0 1 1
|
|
5.3016922997 1.0000000000
|
|
5 1 1 1 1
|
|
0.1789134941 1.0000000000
|
|
6 1 1 1 1
|
|
0.5084542484 1.0000000000
|
|
7 1 1 1 1
|
|
1.0355204002 1.0000000000
|
|
8 2 2 1 1
|
|
0.2415548161 1.0000000000
|
|
9 2 2 1 1
|
|
0.4223784407 1.0000000000
|
|
10 2 2 1 1
|
|
2.3527950808 1.0000000000
|
|
11 3 3 1 1
|
|
0.2660119314 1.0000000000
|
|
12 3 3 1 1
|
|
0.7049227893 1.0000000000
|
|
13 3 3 1 1
|
|
2.0830676651 1.0000000000
|
|
14 4 4 1 1
|
|
4.0831320039 1.0000000000
|
|
15 5 5 1 1
|
|
0.9842880508 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.8e-04
|
|
In RI_78_4_3_3_3_2_1_0_1.8e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1349844711 1.0000000000
|
|
2 0 0 1 1
|
|
0.3108303884 1.0000000000
|
|
3 0 0 1 1
|
|
1.2910411458 1.0000000000
|
|
4 0 0 1 1
|
|
4.7529813004 1.0000000000
|
|
5 1 1 1 1
|
|
0.1835385507 1.0000000000
|
|
6 1 1 1 1
|
|
0.5181228063 1.0000000000
|
|
7 1 1 1 1
|
|
0.9951302993 1.0000000000
|
|
8 2 2 1 1
|
|
0.2210402378 1.0000000000
|
|
9 2 2 1 1
|
|
0.4271139124 1.0000000000
|
|
10 2 2 1 1
|
|
2.2402742873 1.0000000000
|
|
11 3 3 1 1
|
|
0.2863377161 1.0000000000
|
|
12 3 3 1 1
|
|
0.7001772378 1.0000000000
|
|
13 3 3 1 1
|
|
2.0803976059 1.0000000000
|
|
14 4 4 1 1
|
|
0.4740167443 1.0000000000
|
|
15 4 4 1 1
|
|
3.4321155608 1.0000000000
|
|
16 5 5 1 1
|
|
0.9840892929 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 8.6e-05
|
|
In RI_86_6_5_3_3_2_1_0_8.6e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.1472387580 1.0000000000
|
|
2 0 0 1 1
|
|
0.3001468373 1.0000000000
|
|
3 0 0 1 1
|
|
0.6130450197 1.0000000000
|
|
4 0 0 1 1
|
|
1.2460234300 1.0000000000
|
|
5 0 0 1 1
|
|
2.5211221470 1.0000000000
|
|
6 0 0 1 1
|
|
5.1126631098 1.0000000000
|
|
7 1 1 1 1
|
|
0.1685224755 1.0000000000
|
|
8 1 1 1 1
|
|
0.4226932911 1.0000000000
|
|
9 1 1 1 1
|
|
0.7654534957 1.0000000000
|
|
10 1 1 1 1
|
|
1.6172651855 1.0000000000
|
|
11 1 1 1 1
|
|
4.4207175258 1.0000000000
|
|
12 2 2 1 1
|
|
0.2226200711 1.0000000000
|
|
13 2 2 1 1
|
|
0.4098833671 1.0000000000
|
|
14 2 2 1 1
|
|
2.1272871777 1.0000000000
|
|
15 3 3 1 1
|
|
0.2381331803 1.0000000000
|
|
16 3 3 1 1
|
|
0.7954308486 1.0000000000
|
|
17 3 3 1 1
|
|
2.0115441178 1.0000000000
|
|
18 4 4 1 1
|
|
0.6222122484 1.0000000000
|
|
19 4 4 1 1
|
|
3.3213226366 1.0000000000
|
|
20 5 5 1 1
|
|
1.1516884395 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.6e-05
|
|
In RI_90_5_5_4_3_2_1_0_3.6e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.1431926853 1.0000000000
|
|
2 0 0 1 1
|
|
0.3476520780 1.0000000000
|
|
3 0 0 1 1
|
|
0.8571489423 1.0000000000
|
|
4 0 0 1 1
|
|
2.0773597359 1.0000000000
|
|
5 0 0 1 1
|
|
5.0126964023 1.0000000000
|
|
6 1 1 1 1
|
|
0.1707105505 1.0000000000
|
|
7 1 1 1 1
|
|
0.3800209609 1.0000000000
|
|
8 1 1 1 1
|
|
0.7217535097 1.0000000000
|
|
9 1 1 1 1
|
|
1.5216090766 1.0000000000
|
|
10 1 1 1 1
|
|
4.1656676698 1.0000000000
|
|
11 2 2 1 1
|
|
0.1960221122 1.0000000000
|
|
12 2 2 1 1
|
|
0.4187919726 1.0000000000
|
|
13 2 2 1 1
|
|
1.5257948777 1.0000000000
|
|
14 2 2 1 1
|
|
2.8581466852 1.0000000000
|
|
15 3 3 1 1
|
|
0.2523978338 1.0000000000
|
|
16 3 3 1 1
|
|
0.7835240482 1.0000000000
|
|
17 3 3 1 1
|
|
2.0277297569 1.0000000000
|
|
18 4 4 1 1
|
|
0.5820611441 1.0000000000
|
|
19 4 4 1 1
|
|
4.1351497431 1.0000000000
|
|
20 5 5 1 1
|
|
1.1563838341 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.7e-05
|
|
In RI_97_5_5_4_4_2_1_0_1.7e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.1379315908 1.0000000000
|
|
2 0 0 1 1
|
|
0.3619247108 1.0000000000
|
|
3 0 0 1 1
|
|
0.8878780756 1.0000000000
|
|
4 0 0 1 1
|
|
1.9428063009 1.0000000000
|
|
5 0 0 1 1
|
|
4.6803718626 1.0000000000
|
|
6 1 1 1 1
|
|
0.1514732230 1.0000000000
|
|
7 1 1 1 1
|
|
0.3745393405 1.0000000000
|
|
8 1 1 1 1
|
|
0.8206778102 1.0000000000
|
|
9 1 1 1 1
|
|
1.6706374861 1.0000000000
|
|
10 1 1 1 1
|
|
4.3010615629 1.0000000000
|
|
11 2 2 1 1
|
|
0.1799394389 1.0000000000
|
|
12 2 2 1 1
|
|
0.4482401818 1.0000000000
|
|
13 2 2 1 1
|
|
1.1165934005 1.0000000000
|
|
14 2 2 1 1
|
|
2.7814947230 1.0000000000
|
|
15 3 3 1 1
|
|
0.2150884177 1.0000000000
|
|
16 3 3 1 1
|
|
0.5606024834 1.0000000000
|
|
17 3 3 1 1
|
|
0.9355845139 1.0000000000
|
|
18 3 3 1 1
|
|
2.2603347345 1.0000000000
|
|
19 4 4 1 1
|
|
0.5930185011 1.0000000000
|
|
20 4 4 1 1
|
|
3.8772822865 1.0000000000
|
|
21 5 5 1 1
|
|
1.2999632359 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 6.6e-06
|
|
In RI_109_5_6_4_4_3_1_0_6.6e-06
|
|
23
|
|
1 0 0 1 1
|
|
0.1371228982 1.0000000000
|
|
2 0 0 1 1
|
|
0.3636516770 1.0000000000
|
|
3 0 0 1 1
|
|
0.8991332157 1.0000000000
|
|
4 0 0 1 1
|
|
1.9588179193 1.0000000000
|
|
5 0 0 1 1
|
|
4.6435157054 1.0000000000
|
|
6 1 1 1 1
|
|
0.1532345844 1.0000000000
|
|
7 1 1 1 1
|
|
0.3142671274 1.0000000000
|
|
8 1 1 1 1
|
|
0.6535011409 1.0000000000
|
|
9 1 1 1 1
|
|
1.2499574717 1.0000000000
|
|
10 1 1 1 1
|
|
2.4765386713 1.0000000000
|
|
11 1 1 1 1
|
|
5.0477488031 1.0000000000
|
|
12 2 2 1 1
|
|
0.1623733543 1.0000000000
|
|
13 2 2 1 1
|
|
0.4133735808 1.0000000000
|
|
14 2 2 1 1
|
|
1.1020412049 1.0000000000
|
|
15 2 2 1 1
|
|
2.2013398076 1.0000000000
|
|
16 3 3 1 1
|
|
0.2058931883 1.0000000000
|
|
17 3 3 1 1
|
|
0.5235410904 1.0000000000
|
|
18 3 3 1 1
|
|
0.9902165158 1.0000000000
|
|
19 3 3 1 1
|
|
2.2731632531 1.0000000000
|
|
20 4 4 1 1
|
|
0.2038053326 1.0000000000
|
|
21 4 4 1 1
|
|
0.5658562984 1.0000000000
|
|
22 4 4 1 1
|
|
3.9277292186 1.0000000000
|
|
23 5 5 1 1
|
|
1.2890688951 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.2e-06
|
|
In RI_122_5_5_5_4_3_2_0_3.2e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1028360649 1.0000000000
|
|
2 0 0 1 1
|
|
0.4354603346 1.0000000000
|
|
3 0 0 1 1
|
|
1.0582169951 1.0000000000
|
|
4 0 0 1 1
|
|
1.6977108787 1.0000000000
|
|
5 0 0 1 1
|
|
3.6331417424 1.0000000000
|
|
6 1 1 1 1
|
|
0.1426324530 1.0000000000
|
|
7 1 1 1 1
|
|
0.3795165101 1.0000000000
|
|
8 1 1 1 1
|
|
0.7430509357 1.0000000000
|
|
9 1 1 1 1
|
|
1.5613663411 1.0000000000
|
|
10 1 1 1 1
|
|
3.6109547523 1.0000000000
|
|
11 2 2 1 1
|
|
0.1690263288 1.0000000000
|
|
12 2 2 1 1
|
|
0.3982061294 1.0000000000
|
|
13 2 2 1 1
|
|
0.9005306990 1.0000000000
|
|
14 2 2 1 1
|
|
2.2361717209 1.0000000000
|
|
15 2 2 1 1
|
|
4.6863719930 1.0000000000
|
|
16 3 3 1 1
|
|
0.1824554037 1.0000000000
|
|
17 3 3 1 1
|
|
0.5009137196 1.0000000000
|
|
18 3 3 1 1
|
|
1.0745986697 1.0000000000
|
|
19 3 3 1 1
|
|
2.1647818345 1.0000000000
|
|
20 4 4 1 1
|
|
0.3441622518 1.0000000000
|
|
21 4 4 1 1
|
|
0.6509680938 1.0000000000
|
|
22 4 4 1 1
|
|
3.4566744984 1.0000000000
|
|
23 5 5 1 1
|
|
0.2577563335 1.0000000000
|
|
24 5 5 1 1
|
|
1.3462355781 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 8.6e-07
|
|
In RI_134_6_5_5_4_3_3_0_8.6e-07
|
|
26
|
|
1 0 0 1 1
|
|
0.1392251579 1.0000000000
|
|
2 0 0 1 1
|
|
0.2891364478 1.0000000000
|
|
3 0 0 1 1
|
|
0.6217372359 1.0000000000
|
|
4 0 0 1 1
|
|
1.3157334483 1.0000000000
|
|
5 0 0 1 1
|
|
2.5876452071 1.0000000000
|
|
6 0 0 1 1
|
|
5.0509353998 1.0000000000
|
|
7 1 1 1 1
|
|
0.1593211531 1.0000000000
|
|
8 1 1 1 1
|
|
0.4316597247 1.0000000000
|
|
9 1 1 1 1
|
|
1.0343310239 1.0000000000
|
|
10 1 1 1 1
|
|
1.7289582999 1.0000000000
|
|
11 1 1 1 1
|
|
4.4714992495 1.0000000000
|
|
12 2 2 1 1
|
|
0.1588018605 1.0000000000
|
|
13 2 2 1 1
|
|
0.3841214379 1.0000000000
|
|
14 2 2 1 1
|
|
0.8885717363 1.0000000000
|
|
15 2 2 1 1
|
|
2.0696010494 1.0000000000
|
|
16 2 2 1 1
|
|
5.0247964404 1.0000000000
|
|
17 3 3 1 1
|
|
0.2136806088 1.0000000000
|
|
18 3 3 1 1
|
|
0.5057813466 1.0000000000
|
|
19 3 3 1 1
|
|
1.2031820467 1.0000000000
|
|
20 3 3 1 1
|
|
2.6426901684 1.0000000000
|
|
21 4 4 1 1
|
|
0.2195205488 1.0000000000
|
|
22 4 4 1 1
|
|
0.6642753078 1.0000000000
|
|
23 4 4 1 1
|
|
3.4120385256 1.0000000000
|
|
24 5 5 1 1
|
|
0.1452308294 1.0000000000
|
|
25 5 5 1 1
|
|
0.7279781296 1.0000000000
|
|
26 5 5 1 1
|
|
1.6397550059 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 4.2e-07
|
|
In RI_144_7_8_5_4_3_3_0_4.2e-07
|
|
30
|
|
1 0 0 1 1
|
|
0.1454681352 1.0000000000
|
|
2 0 0 1 1
|
|
0.2663313300 1.0000000000
|
|
3 0 0 1 1
|
|
0.4831818727 1.0000000000
|
|
4 0 0 1 1
|
|
0.8758041529 1.0000000000
|
|
5 0 0 1 1
|
|
1.5918166562 1.0000000000
|
|
6 0 0 1 1
|
|
2.8720154648 1.0000000000
|
|
7 0 0 1 1
|
|
5.1648439730 1.0000000000
|
|
8 1 1 1 1
|
|
0.1482172204 1.0000000000
|
|
9 1 1 1 1
|
|
0.2462963203 1.0000000000
|
|
10 1 1 1 1
|
|
0.4094810300 1.0000000000
|
|
11 1 1 1 1
|
|
0.6800461713 1.0000000000
|
|
12 1 1 1 1
|
|
1.1299534524 1.0000000000
|
|
13 1 1 1 1
|
|
1.8758378881 1.0000000000
|
|
14 1 1 1 1
|
|
3.1132070195 1.0000000000
|
|
15 1 1 1 1
|
|
5.1674826213 1.0000000000
|
|
16 2 2 1 1
|
|
0.1552305566 1.0000000000
|
|
17 2 2 1 1
|
|
0.3894622859 1.0000000000
|
|
18 2 2 1 1
|
|
0.8961746227 1.0000000000
|
|
19 2 2 1 1
|
|
2.1452195327 1.0000000000
|
|
20 2 2 1 1
|
|
5.0435610889 1.0000000000
|
|
21 3 3 1 1
|
|
0.2015342157 1.0000000000
|
|
22 3 3 1 1
|
|
0.5541860084 1.0000000000
|
|
23 3 3 1 1
|
|
1.3286483468 1.0000000000
|
|
24 3 3 1 1
|
|
2.2808086231 1.0000000000
|
|
25 4 4 1 1
|
|
0.2154931193 1.0000000000
|
|
26 4 4 1 1
|
|
0.6815366324 1.0000000000
|
|
27 4 4 1 1
|
|
3.3035512374 1.0000000000
|
|
28 5 5 1 1
|
|
0.1330871190 1.0000000000
|
|
29 5 5 1 1
|
|
0.7029939568 1.0000000000
|
|
30 5 5 1 1
|
|
1.6609662702 1.0000000000
|
|
|
|
# RI basis set for In, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.0e-07
|
|
In RI_157_7_7_5_5_4_3_0_2.0e-07
|
|
31
|
|
1 0 0 1 1
|
|
0.1328650367 1.0000000000
|
|
2 0 0 1 1
|
|
0.2643592010 1.0000000000
|
|
3 0 0 1 1
|
|
0.4877618820 1.0000000000
|
|
4 0 0 1 1
|
|
0.8855632039 1.0000000000
|
|
5 0 0 1 1
|
|
1.6437796806 1.0000000000
|
|
6 0 0 1 1
|
|
2.8772828064 1.0000000000
|
|
7 0 0 1 1
|
|
4.9259710285 1.0000000000
|
|
8 1 1 1 1
|
|
0.1311536667 1.0000000000
|
|
9 1 1 1 1
|
|
0.2572093283 1.0000000000
|
|
10 1 1 1 1
|
|
0.4780579452 1.0000000000
|
|
11 1 1 1 1
|
|
0.9024731992 1.0000000000
|
|
12 1 1 1 1
|
|
1.5906485079 1.0000000000
|
|
13 1 1 1 1
|
|
2.8869277278 1.0000000000
|
|
14 1 1 1 1
|
|
5.2824410954 1.0000000000
|
|
15 2 2 1 1
|
|
0.1652323110 1.0000000000
|
|
16 2 2 1 1
|
|
0.4026773324 1.0000000000
|
|
17 2 2 1 1
|
|
0.9505700878 1.0000000000
|
|
18 2 2 1 1
|
|
2.2181276534 1.0000000000
|
|
19 2 2 1 1
|
|
3.6064786538 1.0000000000
|
|
20 3 3 1 1
|
|
0.1931205415 1.0000000000
|
|
21 3 3 1 1
|
|
0.5081781461 1.0000000000
|
|
22 3 3 1 1
|
|
1.3038935614 1.0000000000
|
|
23 3 3 1 1
|
|
1.6626064706 1.0000000000
|
|
24 3 3 1 1
|
|
4.9086049980 1.0000000000
|
|
25 4 4 1 1
|
|
0.2142609438 1.0000000000
|
|
26 4 4 1 1
|
|
0.6138382992 1.0000000000
|
|
27 4 4 1 1
|
|
1.0037748869 1.0000000000
|
|
28 4 4 1 1
|
|
3.4362730371 1.0000000000
|
|
29 5 5 1 1
|
|
0.5098743110 1.0000000000
|
|
30 5 5 1 1
|
|
1.1240989578 1.0000000000
|
|
31 5 5 1 1
|
|
2.1991838951 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.2e-02
|
|
Sn RI_20_3_4_1_0_0_0_0_1.2e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.1254730000 1.0000000000
|
|
2 0 0 1 1
|
|
0.3668293327 1.0000000000
|
|
3 0 0 1 1
|
|
1.0234488104 1.0000000000
|
|
4 1 1 1 1
|
|
0.3229917804 1.0000000000
|
|
5 1 1 1 1
|
|
0.4301320816 1.0000000000
|
|
6 1 1 1 1
|
|
0.5702586779 1.0000000000
|
|
7 1 1 1 1
|
|
0.7695449265 1.0000000000
|
|
8 2 2 1 1
|
|
0.3441423334 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 5.1e-03
|
|
Sn RI_24_3_3_1_1_0_0_0_5.1e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1360855032 1.0000000000
|
|
2 0 0 1 1
|
|
0.3888687549 1.0000000000
|
|
3 0 0 1 1
|
|
1.0959193024 1.0000000000
|
|
4 1 1 1 1
|
|
0.2368891124 1.0000000000
|
|
5 1 1 1 1
|
|
0.4622152874 1.0000000000
|
|
6 1 1 1 1
|
|
1.2677668231 1.0000000000
|
|
7 2 2 1 1
|
|
0.3375052617 1.0000000000
|
|
8 3 3 1 1
|
|
0.3251642758 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.5e-04
|
|
Sn RI_29_3_3_2_1_0_0_0_4.5e-04
|
|
9
|
|
1 0 0 1 1
|
|
0.1439640154 1.0000000000
|
|
2 0 0 1 1
|
|
0.3104632703 1.0000000000
|
|
3 0 0 1 1
|
|
0.8319051096 1.0000000000
|
|
4 1 1 1 1
|
|
0.1849126517 1.0000000000
|
|
5 1 1 1 1
|
|
0.3449479372 1.0000000000
|
|
6 1 1 1 1
|
|
1.4598027793 1.0000000000
|
|
7 2 2 1 1
|
|
0.1866834062 1.0000000000
|
|
8 2 2 1 1
|
|
0.3729700448 1.0000000000
|
|
9 3 3 1 1
|
|
0.3019463630 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.2e-04
|
|
Sn RI_36_3_3_2_2_0_0_0_2.2e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.1426511390 1.0000000000
|
|
2 0 0 1 1
|
|
0.2864256459 1.0000000000
|
|
3 0 0 1 1
|
|
0.7630608060 1.0000000000
|
|
4 1 1 1 1
|
|
0.1551181426 1.0000000000
|
|
5 1 1 1 1
|
|
0.3412190554 1.0000000000
|
|
6 1 1 1 1
|
|
1.4996900186 1.0000000000
|
|
7 2 2 1 1
|
|
0.1921482740 1.0000000000
|
|
8 2 2 1 1
|
|
0.3501320728 1.0000000000
|
|
9 3 3 1 1
|
|
0.1898499451 1.0000000000
|
|
10 3 3 1 1
|
|
0.4828174591 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 5.4e-05
|
|
Sn RI_40_4_4_2_2_0_0_0_5.4e-05
|
|
12
|
|
1 0 0 1 1
|
|
0.1258753313 1.0000000000
|
|
2 0 0 1 1
|
|
0.2339350902 1.0000000000
|
|
3 0 0 1 1
|
|
0.4311427463 1.0000000000
|
|
4 0 0 1 1
|
|
0.8135495979 1.0000000000
|
|
5 1 1 1 1
|
|
0.1240678422 1.0000000000
|
|
6 1 1 1 1
|
|
0.2443149389 1.0000000000
|
|
7 1 1 1 1
|
|
0.4645853416 1.0000000000
|
|
8 1 1 1 1
|
|
0.8837061251 1.0000000000
|
|
9 2 2 1 1
|
|
0.1930048047 1.0000000000
|
|
10 2 2 1 1
|
|
0.3193464681 1.0000000000
|
|
11 3 3 1 1
|
|
0.1427733433 1.0000000000
|
|
12 3 3 1 1
|
|
0.3572044434 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.6e-05
|
|
Sn RI_41_5_4_2_2_0_0_0_2.6e-05
|
|
13
|
|
1 0 0 1 1
|
|
0.1435168789 1.0000000000
|
|
2 0 0 1 1
|
|
0.2450245772 1.0000000000
|
|
3 0 0 1 1
|
|
0.4135463171 1.0000000000
|
|
4 0 0 1 1
|
|
0.6785868392 1.0000000000
|
|
5 0 0 1 1
|
|
1.1004605315 1.0000000000
|
|
6 1 1 1 1
|
|
0.1287642710 1.0000000000
|
|
7 1 1 1 1
|
|
0.2437747617 1.0000000000
|
|
8 1 1 1 1
|
|
0.4500367295 1.0000000000
|
|
9 1 1 1 1
|
|
0.8471160267 1.0000000000
|
|
10 2 2 1 1
|
|
0.1798651616 1.0000000000
|
|
11 2 2 1 1
|
|
0.3518718688 1.0000000000
|
|
12 3 3 1 1
|
|
0.1485778533 1.0000000000
|
|
13 3 3 1 1
|
|
0.3876689151 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.2e-05
|
|
Sn RI_46_5_4_3_2_0_0_0_1.2e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.1373440710 1.0000000000
|
|
2 0 0 1 1
|
|
0.2392996883 1.0000000000
|
|
3 0 0 1 1
|
|
0.4132781546 1.0000000000
|
|
4 0 0 1 1
|
|
0.6787489481 1.0000000000
|
|
5 0 0 1 1
|
|
1.0938095668 1.0000000000
|
|
6 1 1 1 1
|
|
0.1259634870 1.0000000000
|
|
7 1 1 1 1
|
|
0.2498899785 1.0000000000
|
|
8 1 1 1 1
|
|
0.4487791184 1.0000000000
|
|
9 1 1 1 1
|
|
0.8396181682 1.0000000000
|
|
10 2 2 1 1
|
|
0.1766350190 1.0000000000
|
|
11 2 2 1 1
|
|
0.3827284464 1.0000000000
|
|
12 2 2 1 1
|
|
1.2165528656 1.0000000000
|
|
13 3 3 1 1
|
|
0.1506425859 1.0000000000
|
|
14 3 3 1 1
|
|
0.3830640067 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 9.3e-07
|
|
Sn RI_58_6_6_4_2_0_0_0_9.3e-07
|
|
18
|
|
1 0 0 1 1
|
|
0.1468301976 1.0000000000
|
|
2 0 0 1 1
|
|
0.2218879880 1.0000000000
|
|
3 0 0 1 1
|
|
0.3340965135 1.0000000000
|
|
4 0 0 1 1
|
|
0.4994332271 1.0000000000
|
|
5 0 0 1 1
|
|
0.7435048101 1.0000000000
|
|
6 0 0 1 1
|
|
1.1036583838 1.0000000000
|
|
7 1 1 1 1
|
|
0.1563074096 1.0000000000
|
|
8 1 1 1 1
|
|
0.2324346753 1.0000000000
|
|
9 1 1 1 1
|
|
0.3453809122 1.0000000000
|
|
10 1 1 1 1
|
|
0.5124458961 1.0000000000
|
|
11 1 1 1 1
|
|
0.7573849550 1.0000000000
|
|
12 1 1 1 1
|
|
1.1150623650 1.0000000000
|
|
13 2 2 1 1
|
|
0.1229436894 1.0000000000
|
|
14 2 2 1 1
|
|
0.2755155454 1.0000000000
|
|
15 2 2 1 1
|
|
0.4985858436 1.0000000000
|
|
16 2 2 1 1
|
|
0.9555689049 1.0000000000
|
|
17 3 3 1 1
|
|
0.1504611481 1.0000000000
|
|
18 3 3 1 1
|
|
0.3749197136 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 3.6e-07
|
|
Sn RI_83_7_7_5_3_1_0_0_3.6e-07
|
|
23
|
|
1 0 0 1 1
|
|
0.1591098999 1.0000000000
|
|
2 0 0 1 1
|
|
0.2199754595 1.0000000000
|
|
3 0 0 1 1
|
|
0.3041243996 1.0000000000
|
|
4 0 0 1 1
|
|
0.4204634946 1.0000000000
|
|
5 0 0 1 1
|
|
0.5813066972 1.0000000000
|
|
6 0 0 1 1
|
|
0.8036785133 1.0000000000
|
|
7 0 0 1 1
|
|
1.1111159666 1.0000000000
|
|
8 1 1 1 1
|
|
0.1591099000 1.0000000000
|
|
9 1 1 1 1
|
|
0.2199754596 1.0000000000
|
|
10 1 1 1 1
|
|
0.3041243997 1.0000000000
|
|
11 1 1 1 1
|
|
0.4204634947 1.0000000000
|
|
12 1 1 1 1
|
|
0.5813066973 1.0000000000
|
|
13 1 1 1 1
|
|
0.8036785134 1.0000000000
|
|
14 1 1 1 1
|
|
1.1111159667 1.0000000000
|
|
15 2 2 1 1
|
|
0.1591098996 1.0000000000
|
|
16 2 2 1 1
|
|
0.2586501585 1.0000000000
|
|
17 2 2 1 1
|
|
0.4204634946 1.0000000000
|
|
18 2 2 1 1
|
|
0.6835083773 1.0000000000
|
|
19 2 2 1 1
|
|
1.1111159661 1.0000000000
|
|
20 3 3 1 1
|
|
0.1591098977 1.0000000000
|
|
21 3 3 1 1
|
|
0.4204634903 1.0000000000
|
|
22 3 3 1 1
|
|
1.1111159661 1.0000000000
|
|
23 4 4 1 1
|
|
0.6351129319 1.0000000000
|
|
|
|
# RI basis set for Sn, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.8e-07
|
|
Sn RI_120_7_7_6_5_3_0_0_1.8e-07
|
|
28
|
|
1 0 0 1 1
|
|
0.1591098998 1.0000000000
|
|
2 0 0 1 1
|
|
0.2199754594 1.0000000000
|
|
3 0 0 1 1
|
|
0.3041243995 1.0000000000
|
|
4 0 0 1 1
|
|
0.4204634945 1.0000000000
|
|
5 0 0 1 1
|
|
0.5813066972 1.0000000000
|
|
6 0 0 1 1
|
|
0.8036785133 1.0000000000
|
|
7 0 0 1 1
|
|
1.1111159665 1.0000000000
|
|
8 1 1 1 1
|
|
0.1591099000 1.0000000000
|
|
9 1 1 1 1
|
|
0.2199754596 1.0000000000
|
|
10 1 1 1 1
|
|
0.3041243997 1.0000000000
|
|
11 1 1 1 1
|
|
0.4204634947 1.0000000000
|
|
12 1 1 1 1
|
|
0.5813066973 1.0000000000
|
|
13 1 1 1 1
|
|
0.8036785134 1.0000000000
|
|
14 1 1 1 1
|
|
1.1111159667 1.0000000000
|
|
15 2 2 1 1
|
|
0.1591099000 1.0000000000
|
|
16 2 2 1 1
|
|
0.2346981358 1.0000000000
|
|
17 2 2 1 1
|
|
0.3461960250 1.0000000000
|
|
18 2 2 1 1
|
|
0.5106631434 1.0000000000
|
|
19 2 2 1 1
|
|
0.7532635476 1.0000000000
|
|
20 2 2 1 1
|
|
1.1111159667 1.0000000000
|
|
21 3 3 1 1
|
|
0.1591099000 1.0000000000
|
|
22 3 3 1 1
|
|
0.2586501587 1.0000000000
|
|
23 3 3 1 1
|
|
0.4204634947 1.0000000000
|
|
24 3 3 1 1
|
|
0.6835083776 1.0000000000
|
|
25 3 3 1 1
|
|
1.1111159666 1.0000000000
|
|
26 4 4 1 1
|
|
0.1591099000 1.0000000000
|
|
27 4 4 1 1
|
|
0.4204634947 1.0000000000
|
|
28 4 4 1 1
|
|
1.1111159667 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.0e-02
|
|
Sb RI_20_2_2_1_1_0_0_0_1.0e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.1407669903 1.0000000000
|
|
2 0 0 1 1
|
|
0.2246879486 1.0000000000
|
|
3 1 1 1 1
|
|
0.1571104620 1.0000000000
|
|
4 1 1 1 1
|
|
0.2928656357 1.0000000000
|
|
5 2 2 1 1
|
|
0.4097259420 1.0000000000
|
|
6 3 3 1 1
|
|
0.3560857727 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 3.1e-03
|
|
Sb RI_26_3_2_2_1_0_0_0_3.1e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1803691833 1.0000000000
|
|
2 0 0 1 1
|
|
0.3204499207 1.0000000000
|
|
3 0 0 1 1
|
|
0.8187584075 1.0000000000
|
|
4 1 1 1 1
|
|
0.1297888143 1.0000000000
|
|
5 1 1 1 1
|
|
0.2851968168 1.0000000000
|
|
6 2 2 1 1
|
|
0.2319770576 1.0000000000
|
|
7 2 2 1 1
|
|
0.4440172341 1.0000000000
|
|
8 3 3 1 1
|
|
0.3163999200 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.5e-03
|
|
Sb RI_27_4_2_2_1_0_0_0_1.5e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.1698664115 1.0000000000
|
|
2 0 0 1 1
|
|
0.3120013347 1.0000000000
|
|
3 0 0 1 1
|
|
0.5905445592 1.0000000000
|
|
4 0 0 1 1
|
|
1.1332893497 1.0000000000
|
|
5 1 1 1 1
|
|
0.1957807320 1.0000000000
|
|
6 1 1 1 1
|
|
0.3475080874 1.0000000000
|
|
7 2 2 1 1
|
|
0.2324824313 1.0000000000
|
|
8 2 2 1 1
|
|
0.4249225129 1.0000000000
|
|
9 3 3 1 1
|
|
0.3177851891 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 5.8e-04
|
|
Sb RI_36_3_3_2_2_0_0_0_5.8e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.2182797782 1.0000000000
|
|
2 0 0 1 1
|
|
0.3107331664 1.0000000000
|
|
3 0 0 1 1
|
|
0.5647641702 1.0000000000
|
|
4 1 1 1 1
|
|
0.2056194418 1.0000000000
|
|
5 1 1 1 1
|
|
0.3374792048 1.0000000000
|
|
6 1 1 1 1
|
|
0.7845608937 1.0000000000
|
|
7 2 2 1 1
|
|
0.2318715658 1.0000000000
|
|
8 2 2 1 1
|
|
0.4220613519 1.0000000000
|
|
9 3 3 1 1
|
|
0.2482487717 1.0000000000
|
|
10 3 3 1 1
|
|
0.4758584370 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
Sb RI_40_4_4_2_2_0_0_0_1.3e-04
|
|
12
|
|
1 0 0 1 1
|
|
0.1852318482 1.0000000000
|
|
2 0 0 1 1
|
|
0.2803582179 1.0000000000
|
|
3 0 0 1 1
|
|
0.4970811950 1.0000000000
|
|
4 0 0 1 1
|
|
0.9363174780 1.0000000000
|
|
5 1 1 1 1
|
|
0.1485155591 1.0000000000
|
|
6 1 1 1 1
|
|
0.2997669974 1.0000000000
|
|
7 1 1 1 1
|
|
0.5866449162 1.0000000000
|
|
8 1 1 1 1
|
|
1.1745171379 1.0000000000
|
|
9 2 2 1 1
|
|
0.2277590053 1.0000000000
|
|
10 2 2 1 1
|
|
0.3723911428 1.0000000000
|
|
11 3 3 1 1
|
|
0.1541908829 1.0000000000
|
|
12 3 3 1 1
|
|
0.3965642806 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 6.1e-05
|
|
Sb RI_45_4_4_3_2_0_0_0_6.1e-05
|
|
13
|
|
1 0 0 1 1
|
|
0.1821388693 1.0000000000
|
|
2 0 0 1 1
|
|
0.2801146250 1.0000000000
|
|
3 0 0 1 1
|
|
0.4187512685 1.0000000000
|
|
4 0 0 1 1
|
|
0.6190542615 1.0000000000
|
|
5 1 1 1 1
|
|
0.1769171425 1.0000000000
|
|
6 1 1 1 1
|
|
0.3195186821 1.0000000000
|
|
7 1 1 1 1
|
|
0.5653460507 1.0000000000
|
|
8 1 1 1 1
|
|
1.1340664867 1.0000000000
|
|
9 2 2 1 1
|
|
0.2332653092 1.0000000000
|
|
10 2 2 1 1
|
|
0.5266415214 1.0000000000
|
|
11 2 2 1 1
|
|
0.6516963628 1.0000000000
|
|
12 3 3 1 1
|
|
0.2264447118 1.0000000000
|
|
13 3 3 1 1
|
|
0.3587239896 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.7e-05
|
|
Sb RI_47_6_4_3_2_0_0_0_1.7e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.2054083267 1.0000000000
|
|
2 0 0 1 1
|
|
0.2988227633 1.0000000000
|
|
3 0 0 1 1
|
|
0.4286983138 1.0000000000
|
|
4 0 0 1 1
|
|
0.6087246416 1.0000000000
|
|
5 0 0 1 1
|
|
0.8699665080 1.0000000000
|
|
6 0 0 1 1
|
|
1.2622288169 1.0000000000
|
|
7 1 1 1 1
|
|
0.1585860141 1.0000000000
|
|
8 1 1 1 1
|
|
0.2868518198 1.0000000000
|
|
9 1 1 1 1
|
|
0.5344674306 1.0000000000
|
|
10 1 1 1 1
|
|
1.0455037838 1.0000000000
|
|
11 2 2 1 1
|
|
0.1776809601 1.0000000000
|
|
12 2 2 1 1
|
|
0.2470271103 1.0000000000
|
|
13 2 2 1 1
|
|
0.3244664050 1.0000000000
|
|
14 3 3 1 1
|
|
0.2117450012 1.0000000000
|
|
15 3 3 1 1
|
|
0.3870225587 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 6.3e-06
|
|
Sb RI_50_4_4_4_2_0_0_0_6.3e-06
|
|
14
|
|
1 0 0 1 1
|
|
0.1373222109 1.0000000000
|
|
2 0 0 1 1
|
|
0.2284257777 1.0000000000
|
|
3 0 0 1 1
|
|
0.3551574702 1.0000000000
|
|
4 0 0 1 1
|
|
0.4862311418 1.0000000000
|
|
5 1 1 1 1
|
|
0.1501083410 1.0000000000
|
|
6 1 1 1 1
|
|
0.3314045440 1.0000000000
|
|
7 1 1 1 1
|
|
0.5205815369 1.0000000000
|
|
8 1 1 1 1
|
|
0.9826484580 1.0000000000
|
|
9 2 2 1 1
|
|
0.1407053215 1.0000000000
|
|
10 2 2 1 1
|
|
0.3117650557 1.0000000000
|
|
11 2 2 1 1
|
|
0.6074765460 1.0000000000
|
|
12 2 2 1 1
|
|
1.1469040040 1.0000000000
|
|
13 3 3 1 1
|
|
0.1893822976 1.0000000000
|
|
14 3 3 1 1
|
|
0.4235148699 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 9.8e-07
|
|
Sb RI_51_5_4_4_2_0_0_0_9.8e-07
|
|
15
|
|
1 0 0 1 1
|
|
0.1299276937 1.0000000000
|
|
2 0 0 1 1
|
|
0.2318573621 1.0000000000
|
|
3 0 0 1 1
|
|
0.4149110318 1.0000000000
|
|
4 0 0 1 1
|
|
0.7099277911 1.0000000000
|
|
5 0 0 1 1
|
|
1.1755215959 1.0000000000
|
|
6 1 1 1 1
|
|
0.1617226091 1.0000000000
|
|
7 1 1 1 1
|
|
0.3055578977 1.0000000000
|
|
8 1 1 1 1
|
|
0.4923782710 1.0000000000
|
|
9 1 1 1 1
|
|
0.9281084039 1.0000000000
|
|
10 2 2 1 1
|
|
0.1628596263 1.0000000000
|
|
11 2 2 1 1
|
|
0.2904515421 1.0000000000
|
|
12 2 2 1 1
|
|
0.5091928692 1.0000000000
|
|
13 2 2 1 1
|
|
1.0409196824 1.0000000000
|
|
14 3 3 1 1
|
|
0.2137756310 1.0000000000
|
|
15 3 3 1 1
|
|
0.4320844032 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 4.9e-07
|
|
Sb RI_64_7_6_5_2_0_0_0_4.9e-07
|
|
20
|
|
1 0 0 1 1
|
|
0.1674605584 1.0000000000
|
|
2 0 0 1 1
|
|
0.2369330747 1.0000000000
|
|
3 0 0 1 1
|
|
0.3347549858 1.0000000000
|
|
4 0 0 1 1
|
|
0.4692664916 1.0000000000
|
|
5 0 0 1 1
|
|
0.6529319890 1.0000000000
|
|
6 0 0 1 1
|
|
0.9044699306 1.0000000000
|
|
7 0 0 1 1
|
|
1.2503161154 1.0000000000
|
|
8 1 1 1 1
|
|
0.1933644019 1.0000000000
|
|
9 1 1 1 1
|
|
0.2756581588 1.0000000000
|
|
10 1 1 1 1
|
|
0.4070466669 1.0000000000
|
|
11 1 1 1 1
|
|
0.6166747265 1.0000000000
|
|
12 1 1 1 1
|
|
0.9093688413 1.0000000000
|
|
13 1 1 1 1
|
|
1.3083021151 1.0000000000
|
|
14 2 2 1 1
|
|
0.1654092601 1.0000000000
|
|
15 2 2 1 1
|
|
0.3069708505 1.0000000000
|
|
16 2 2 1 1
|
|
0.4777516895 1.0000000000
|
|
17 2 2 1 1
|
|
0.7385135764 1.0000000000
|
|
18 2 2 1 1
|
|
1.1959352610 1.0000000000
|
|
19 3 3 1 1
|
|
0.2026786595 1.0000000000
|
|
20 3 3 1 1
|
|
0.4311657710 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.0e-07
|
|
Sb RI_69_7_7_4_3_0_0_0_2.0e-07
|
|
21
|
|
1 0 0 1 1
|
|
0.1686333848 1.0000000000
|
|
2 0 0 1 1
|
|
0.2384029052 1.0000000000
|
|
3 0 0 1 1
|
|
0.3360241894 1.0000000000
|
|
4 0 0 1 1
|
|
0.4701790943 1.0000000000
|
|
5 0 0 1 1
|
|
0.6537451324 1.0000000000
|
|
6 0 0 1 1
|
|
0.9052966948 1.0000000000
|
|
7 0 0 1 1
|
|
1.2507927196 1.0000000000
|
|
8 1 1 1 1
|
|
0.1896780364 1.0000000000
|
|
9 1 1 1 1
|
|
0.2575118191 1.0000000000
|
|
10 1 1 1 1
|
|
0.3527425742 1.0000000000
|
|
11 1 1 1 1
|
|
0.4848990023 1.0000000000
|
|
12 1 1 1 1
|
|
0.6668723538 1.0000000000
|
|
13 1 1 1 1
|
|
0.9173981923 1.0000000000
|
|
14 1 1 1 1
|
|
1.2630220292 1.0000000000
|
|
15 2 2 1 1
|
|
0.1369059897 1.0000000000
|
|
16 2 2 1 1
|
|
0.2589069518 1.0000000000
|
|
17 2 2 1 1
|
|
0.5437441806 1.0000000000
|
|
18 2 2 1 1
|
|
1.3054712959 1.0000000000
|
|
19 3 3 1 1
|
|
0.1909298216 1.0000000000
|
|
20 3 3 1 1
|
|
0.5108255935 1.0000000000
|
|
21 3 3 1 1
|
|
1.1199775570 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 7.1e-08
|
|
Sb RI_88_7_8_4_4_1_0_0_7.1e-08
|
|
24
|
|
1 0 0 1 1
|
|
0.1844038098 1.0000000000
|
|
2 0 0 1 1
|
|
0.2539639610 1.0000000000
|
|
3 0 0 1 1
|
|
0.3497977971 1.0000000000
|
|
4 0 0 1 1
|
|
0.4819758674 1.0000000000
|
|
5 0 0 1 1
|
|
0.6643631041 1.0000000000
|
|
6 0 0 1 1
|
|
0.9159786093 1.0000000000
|
|
7 0 0 1 1
|
|
1.2629513932 1.0000000000
|
|
8 1 1 1 1
|
|
0.1836656932 1.0000000000
|
|
9 1 1 1 1
|
|
0.2418827505 1.0000000000
|
|
10 1 1 1 1
|
|
0.3185539406 1.0000000000
|
|
11 1 1 1 1
|
|
0.4195274091 1.0000000000
|
|
12 1 1 1 1
|
|
0.5525074932 1.0000000000
|
|
13 1 1 1 1
|
|
0.7276400892 1.0000000000
|
|
14 1 1 1 1
|
|
0.9582849642 1.0000000000
|
|
15 1 1 1 1
|
|
1.2620357850 1.0000000000
|
|
16 2 2 1 1
|
|
0.1628757294 1.0000000000
|
|
17 2 2 1 1
|
|
0.3036301737 1.0000000000
|
|
18 2 2 1 1
|
|
0.5488415846 1.0000000000
|
|
19 2 2 1 1
|
|
1.0986017346 1.0000000000
|
|
20 3 3 1 1
|
|
0.1833823425 1.0000000000
|
|
21 3 3 1 1
|
|
0.3491694124 1.0000000000
|
|
22 3 3 1 1
|
|
0.6641701776 1.0000000000
|
|
23 3 3 1 1
|
|
1.2623366508 1.0000000000
|
|
24 4 4 1 1
|
|
0.7190857501 1.0000000000
|
|
|
|
# RI basis set for Sb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 3.1e-08
|
|
Sb RI_113_7_7_6_4_3_0_0_3.1e-08
|
|
27
|
|
1 0 0 1 1
|
|
0.1836649499 1.0000000000
|
|
2 0 0 1 1
|
|
0.2532405045 1.0000000000
|
|
3 0 0 1 1
|
|
0.3491725186 1.0000000000
|
|
4 0 0 1 1
|
|
0.4814452883 1.0000000000
|
|
5 0 0 1 1
|
|
0.6638253393 1.0000000000
|
|
6 0 0 1 1
|
|
0.9152942023 1.0000000000
|
|
7 0 0 1 1
|
|
1.2620239500 1.0000000000
|
|
8 1 1 1 1
|
|
0.1836649500 1.0000000000
|
|
9 1 1 1 1
|
|
0.2532405046 1.0000000000
|
|
10 1 1 1 1
|
|
0.3491725186 1.0000000000
|
|
11 1 1 1 1
|
|
0.4814452884 1.0000000000
|
|
12 1 1 1 1
|
|
0.6638253394 1.0000000000
|
|
13 1 1 1 1
|
|
0.9152942024 1.0000000000
|
|
14 1 1 1 1
|
|
1.2620239500 1.0000000000
|
|
15 2 2 1 1
|
|
0.1836649500 1.0000000000
|
|
16 2 2 1 1
|
|
0.2700440093 1.0000000000
|
|
17 2 2 1 1
|
|
0.3970478143 1.0000000000
|
|
18 2 2 1 1
|
|
0.5837825000 1.0000000000
|
|
19 2 2 1 1
|
|
0.8583399656 1.0000000000
|
|
20 2 2 1 1
|
|
1.2620239500 1.0000000000
|
|
21 3 3 1 1
|
|
0.1836649499 1.0000000000
|
|
22 3 3 1 1
|
|
0.3491725187 1.0000000000
|
|
23 3 3 1 1
|
|
0.6638253393 1.0000000000
|
|
24 3 3 1 1
|
|
1.2620239499 1.0000000000
|
|
25 4 4 1 1
|
|
0.1836649500 1.0000000000
|
|
26 4 4 1 1
|
|
0.4814452883 1.0000000000
|
|
27 4 4 1 1
|
|
1.2620239500 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 7.6e-03
|
|
Te RI_20_2_2_1_1_0_0_0_7.6e-03
|
|
6
|
|
1 0 0 1 1
|
|
0.1314785608 1.0000000000
|
|
2 0 0 1 1
|
|
0.2161462832 1.0000000000
|
|
3 1 1 1 1
|
|
0.1766355273 1.0000000000
|
|
4 1 1 1 1
|
|
0.3126674881 1.0000000000
|
|
5 2 2 1 1
|
|
0.4676410098 1.0000000000
|
|
6 3 3 1 1
|
|
0.4290766774 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.2e-03
|
|
Te RI_26_3_2_2_1_0_0_0_2.2e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1696818309 1.0000000000
|
|
2 0 0 1 1
|
|
0.3769487478 1.0000000000
|
|
3 0 0 1 1
|
|
1.0412408341 1.0000000000
|
|
4 1 1 1 1
|
|
0.1657724417 1.0000000000
|
|
5 1 1 1 1
|
|
0.3288074413 1.0000000000
|
|
6 2 2 1 1
|
|
0.1902940779 1.0000000000
|
|
7 2 2 1 1
|
|
0.4948857106 1.0000000000
|
|
8 3 3 1 1
|
|
0.5241898607 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Te RI_32_3_4_2_1_0_0_0_1.1e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.2293541114 1.0000000000
|
|
2 0 0 1 1
|
|
0.4210768602 1.0000000000
|
|
3 0 0 1 1
|
|
0.7872749762 1.0000000000
|
|
4 1 1 1 1
|
|
0.2003180431 1.0000000000
|
|
5 1 1 1 1
|
|
0.3535221976 1.0000000000
|
|
6 1 1 1 1
|
|
0.6330021875 1.0000000000
|
|
7 1 1 1 1
|
|
1.2160513136 1.0000000000
|
|
8 2 2 1 1
|
|
0.2405318190 1.0000000000
|
|
9 2 2 1 1
|
|
0.4936409190 1.0000000000
|
|
10 3 3 1 1
|
|
0.4679910222 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 4.9e-04
|
|
Te RI_36_3_3_2_2_0_0_0_4.9e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.1824512211 1.0000000000
|
|
2 0 0 1 1
|
|
0.3940468051 1.0000000000
|
|
3 0 0 1 1
|
|
0.8082338236 1.0000000000
|
|
4 1 1 1 1
|
|
0.2636642518 1.0000000000
|
|
5 1 1 1 1
|
|
0.3412658593 1.0000000000
|
|
6 1 1 1 1
|
|
0.9525215806 1.0000000000
|
|
7 2 2 1 1
|
|
0.2420451332 1.0000000000
|
|
8 2 2 1 1
|
|
0.4369007433 1.0000000000
|
|
9 3 3 1 1
|
|
0.2355545515 1.0000000000
|
|
10 3 3 1 1
|
|
0.4993230836 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 2.2e-04
|
|
Te RI_44_3_4_3_2_0_0_0_2.2e-04
|
|
12
|
|
1 0 0 1 1
|
|
0.2149812021 1.0000000000
|
|
2 0 0 1 1
|
|
0.4258787154 1.0000000000
|
|
3 0 0 1 1
|
|
0.7496359098 1.0000000000
|
|
4 1 1 1 1
|
|
0.1696833231 1.0000000000
|
|
5 1 1 1 1
|
|
0.2802779530 1.0000000000
|
|
6 1 1 1 1
|
|
0.6069673117 1.0000000000
|
|
7 1 1 1 1
|
|
1.1492821554 1.0000000000
|
|
8 2 2 1 1
|
|
0.2465194685 1.0000000000
|
|
9 2 2 1 1
|
|
0.4696731060 1.0000000000
|
|
10 2 2 1 1
|
|
0.5303493783 1.0000000000
|
|
11 3 3 1 1
|
|
0.2185549523 1.0000000000
|
|
12 3 3 1 1
|
|
0.4670343361 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.1e-04
|
|
Te RI_50_4_4_4_2_0_0_0_1.1e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.2504365156 1.0000000000
|
|
2 0 0 1 1
|
|
0.4753868355 1.0000000000
|
|
3 0 0 1 1
|
|
0.8636008964 1.0000000000
|
|
4 0 0 1 1
|
|
1.5028388678 1.0000000000
|
|
5 1 1 1 1
|
|
0.1588288355 1.0000000000
|
|
6 1 1 1 1
|
|
0.3442492270 1.0000000000
|
|
7 1 1 1 1
|
|
0.5604906558 1.0000000000
|
|
8 1 1 1 1
|
|
0.8570061481 1.0000000000
|
|
9 2 2 1 1
|
|
0.1787144521 1.0000000000
|
|
10 2 2 1 1
|
|
0.3528906457 1.0000000000
|
|
11 2 2 1 1
|
|
0.6252364011 1.0000000000
|
|
12 2 2 1 1
|
|
1.1680388223 1.0000000000
|
|
13 3 3 1 1
|
|
0.2296530083 1.0000000000
|
|
14 3 3 1 1
|
|
0.4753500250 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 3.0e-05
|
|
Te RI_58_3_4_4_2_1_0_0_3.0e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.2704099326 1.0000000000
|
|
2 0 0 1 1
|
|
0.4143947371 1.0000000000
|
|
3 0 0 1 1
|
|
0.5386727015 1.0000000000
|
|
4 1 1 1 1
|
|
0.1615702697 1.0000000000
|
|
5 1 1 1 1
|
|
0.2982968608 1.0000000000
|
|
6 1 1 1 1
|
|
0.5806954318 1.0000000000
|
|
7 1 1 1 1
|
|
1.0849530736 1.0000000000
|
|
8 2 2 1 1
|
|
0.1859348609 1.0000000000
|
|
9 2 2 1 1
|
|
0.3250572384 1.0000000000
|
|
10 2 2 1 1
|
|
0.6540633388 1.0000000000
|
|
11 2 2 1 1
|
|
1.3049661635 1.0000000000
|
|
12 3 3 1 1
|
|
0.2036085974 1.0000000000
|
|
13 3 3 1 1
|
|
0.5075231944 1.0000000000
|
|
14 4 4 1 1
|
|
0.4998371252 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.4e-05
|
|
Te RI_59_4_4_4_2_1_0_0_1.4e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.2525348539 1.0000000000
|
|
2 0 0 1 1
|
|
0.4827713257 1.0000000000
|
|
3 0 0 1 1
|
|
0.8852556170 1.0000000000
|
|
4 0 0 1 1
|
|
1.5484550846 1.0000000000
|
|
5 1 1 1 1
|
|
0.1517185344 1.0000000000
|
|
6 1 1 1 1
|
|
0.3026094875 1.0000000000
|
|
7 1 1 1 1
|
|
0.5474889264 1.0000000000
|
|
8 1 1 1 1
|
|
0.9654832423 1.0000000000
|
|
9 2 2 1 1
|
|
0.1807113090 1.0000000000
|
|
10 2 2 1 1
|
|
0.3448761487 1.0000000000
|
|
11 2 2 1 1
|
|
0.6352648568 1.0000000000
|
|
12 2 2 1 1
|
|
1.1898261004 1.0000000000
|
|
13 3 3 1 1
|
|
0.2155521141 1.0000000000
|
|
14 3 3 1 1
|
|
0.5078890697 1.0000000000
|
|
15 4 4 1 1
|
|
0.5134825356 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 6.7e-06
|
|
Te RI_68_4_4_4_2_2_0_0_6.7e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.2400236076 1.0000000000
|
|
2 0 0 1 1
|
|
0.4720919827 1.0000000000
|
|
3 0 0 1 1
|
|
0.8732604647 1.0000000000
|
|
4 0 0 1 1
|
|
1.5396833112 1.0000000000
|
|
5 1 1 1 1
|
|
0.1564168924 1.0000000000
|
|
6 1 1 1 1
|
|
0.3057867950 1.0000000000
|
|
7 1 1 1 1
|
|
0.5510212112 1.0000000000
|
|
8 1 1 1 1
|
|
0.9747457826 1.0000000000
|
|
9 2 2 1 1
|
|
0.1729572288 1.0000000000
|
|
10 2 2 1 1
|
|
0.3474489078 1.0000000000
|
|
11 2 2 1 1
|
|
0.6488779130 1.0000000000
|
|
12 2 2 1 1
|
|
1.2286863251 1.0000000000
|
|
13 3 3 1 1
|
|
0.2214164149 1.0000000000
|
|
14 3 3 1 1
|
|
0.4824625193 1.0000000000
|
|
15 4 4 1 1
|
|
0.2662504204 1.0000000000
|
|
16 4 4 1 1
|
|
0.5569806556 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 3.1e-06
|
|
Te RI_79_5_5_4_3_2_0_0_3.1e-06
|
|
19
|
|
1 0 0 1 1
|
|
0.1641172772 1.0000000000
|
|
2 0 0 1 1
|
|
0.2800952377 1.0000000000
|
|
3 0 0 1 1
|
|
0.4937629893 1.0000000000
|
|
4 0 0 1 1
|
|
0.8299132512 1.0000000000
|
|
5 0 0 1 1
|
|
1.3524726657 1.0000000000
|
|
6 1 1 1 1
|
|
0.1594055389 1.0000000000
|
|
7 1 1 1 1
|
|
0.2994922461 1.0000000000
|
|
8 1 1 1 1
|
|
0.5362678844 1.0000000000
|
|
9 1 1 1 1
|
|
0.8455325653 1.0000000000
|
|
10 1 1 1 1
|
|
1.2316936219 1.0000000000
|
|
11 2 2 1 1
|
|
0.1527479474 1.0000000000
|
|
12 2 2 1 1
|
|
0.4203756525 1.0000000000
|
|
13 2 2 1 1
|
|
0.6218368076 1.0000000000
|
|
14 2 2 1 1
|
|
1.0758387580 1.0000000000
|
|
15 3 3 1 1
|
|
0.2141149837 1.0000000000
|
|
16 3 3 1 1
|
|
0.5107818855 1.0000000000
|
|
17 3 3 1 1
|
|
0.7218937891 1.0000000000
|
|
18 4 4 1 1
|
|
0.2409247109 1.0000000000
|
|
19 4 4 1 1
|
|
0.5426354342 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.5e-06
|
|
Te RI_85_4_5_4_4_2_0_0_1.5e-06
|
|
19
|
|
1 0 0 1 1
|
|
0.2567896413 1.0000000000
|
|
2 0 0 1 1
|
|
0.4949602412 1.0000000000
|
|
3 0 0 1 1
|
|
0.9208151212 1.0000000000
|
|
4 0 0 1 1
|
|
1.5336671307 1.0000000000
|
|
5 1 1 1 1
|
|
0.1632260825 1.0000000000
|
|
6 1 1 1 1
|
|
0.2744668026 1.0000000000
|
|
7 1 1 1 1
|
|
0.6497705269 1.0000000000
|
|
8 1 1 1 1
|
|
1.0318459297 1.0000000000
|
|
9 1 1 1 1
|
|
1.4472913898 1.0000000000
|
|
10 2 2 1 1
|
|
0.1564992456 1.0000000000
|
|
11 2 2 1 1
|
|
0.3894328451 1.0000000000
|
|
12 2 2 1 1
|
|
0.6349811631 1.0000000000
|
|
13 2 2 1 1
|
|
1.1175300449 1.0000000000
|
|
14 3 3 1 1
|
|
0.1781955570 1.0000000000
|
|
15 3 3 1 1
|
|
0.4009137874 1.0000000000
|
|
16 3 3 1 1
|
|
0.6759404131 1.0000000000
|
|
17 3 3 1 1
|
|
1.2773283837 1.0000000000
|
|
18 4 4 1 1
|
|
0.2148096184 1.0000000000
|
|
19 4 4 1 1
|
|
0.5425787319 1.0000000000
|
|
|
|
# RI basis set for Te, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 4.9e-07
|
|
Te RI_99_7_7_5_4_2_0_0_4.9e-07
|
|
25
|
|
1 0 0 1 1
|
|
0.1989432845 1.0000000000
|
|
2 0 0 1 1
|
|
0.2794307520 1.0000000000
|
|
3 0 0 1 1
|
|
0.3910996648 1.0000000000
|
|
4 0 0 1 1
|
|
0.5449186351 1.0000000000
|
|
5 0 0 1 1
|
|
0.7566117902 1.0000000000
|
|
6 0 0 1 1
|
|
1.0483856083 1.0000000000
|
|
7 0 0 1 1
|
|
1.4513287043 1.0000000000
|
|
8 1 1 1 1
|
|
0.1974332052 1.0000000000
|
|
9 1 1 1 1
|
|
0.2791048827 1.0000000000
|
|
10 1 1 1 1
|
|
0.3896774083 1.0000000000
|
|
11 1 1 1 1
|
|
0.5418990117 1.0000000000
|
|
12 1 1 1 1
|
|
0.7531276422 1.0000000000
|
|
13 1 1 1 1
|
|
1.0460270319 1.0000000000
|
|
14 1 1 1 1
|
|
1.4509845926 1.0000000000
|
|
15 2 2 1 1
|
|
0.1790428395 1.0000000000
|
|
16 2 2 1 1
|
|
0.3567230324 1.0000000000
|
|
17 2 2 1 1
|
|
0.6051386559 1.0000000000
|
|
18 2 2 1 1
|
|
0.8323558502 1.0000000000
|
|
19 2 2 1 1
|
|
1.2199254281 1.0000000000
|
|
20 3 3 1 1
|
|
0.1599139331 1.0000000000
|
|
21 3 3 1 1
|
|
0.4428839738 1.0000000000
|
|
22 3 3 1 1
|
|
0.7560676226 1.0000000000
|
|
23 3 3 1 1
|
|
1.2236475535 1.0000000000
|
|
24 4 4 1 1
|
|
0.2579704952 1.0000000000
|
|
25 4 4 1 1
|
|
0.5492882746 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
I RI_21_3_2_1_1_0_0_0_1.1e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.1477365120 1.0000000000
|
|
2 0 0 1 1
|
|
0.5001365930 1.0000000000
|
|
3 0 0 1 1
|
|
1.6904738080 1.0000000000
|
|
4 1 1 1 1
|
|
0.1730759144 1.0000000000
|
|
5 1 1 1 1
|
|
0.3663542504 1.0000000000
|
|
6 2 2 1 1
|
|
0.6743461414 1.0000000000
|
|
7 3 3 1 1
|
|
0.5020557727 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 4.1e-03
|
|
I RI_26_3_2_2_1_0_0_0_4.1e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1824805012 1.0000000000
|
|
2 0 0 1 1
|
|
0.4046842779 1.0000000000
|
|
3 0 0 1 1
|
|
1.1731554967 1.0000000000
|
|
4 1 1 1 1
|
|
0.2359520156 1.0000000000
|
|
5 1 1 1 1
|
|
0.3526423341 1.0000000000
|
|
6 2 2 1 1
|
|
0.2258113994 1.0000000000
|
|
7 2 2 1 1
|
|
0.5928685332 1.0000000000
|
|
8 3 3 1 1
|
|
0.5042556733 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.7e-03
|
|
I RI_34_4_2_2_2_0_0_0_1.7e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.2159690293 1.0000000000
|
|
2 0 0 1 1
|
|
0.3426648615 1.0000000000
|
|
3 0 0 1 1
|
|
0.6064352483 1.0000000000
|
|
4 0 0 1 1
|
|
1.1765579907 1.0000000000
|
|
5 1 1 1 1
|
|
0.1593312420 1.0000000000
|
|
6 1 1 1 1
|
|
0.3454130748 1.0000000000
|
|
7 2 2 1 1
|
|
0.3234039031 1.0000000000
|
|
8 2 2 1 1
|
|
0.4536553664 1.0000000000
|
|
9 3 3 1 1
|
|
0.2705062853 1.0000000000
|
|
10 3 3 1 1
|
|
0.6679924873 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 6.4e-04
|
|
I RI_36_3_3_2_2_0_0_0_6.4e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.2310323538 1.0000000000
|
|
2 0 0 1 1
|
|
0.4257881510 1.0000000000
|
|
3 0 0 1 1
|
|
0.8244619306 1.0000000000
|
|
4 1 1 1 1
|
|
0.2763043149 1.0000000000
|
|
5 1 1 1 1
|
|
0.4382055211 1.0000000000
|
|
6 1 1 1 1
|
|
1.0381301114 1.0000000000
|
|
7 2 2 1 1
|
|
0.3222362784 1.0000000000
|
|
8 2 2 1 1
|
|
0.4926293784 1.0000000000
|
|
9 3 3 1 1
|
|
0.3165394103 1.0000000000
|
|
10 3 3 1 1
|
|
0.6290842719 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.7e-04
|
|
I RI_37_4_3_2_2_0_0_0_2.7e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.2265693482 1.0000000000
|
|
2 0 0 1 1
|
|
0.3563357319 1.0000000000
|
|
3 0 0 1 1
|
|
0.5726867907 1.0000000000
|
|
4 0 0 1 1
|
|
0.9381354945 1.0000000000
|
|
5 1 1 1 1
|
|
0.2803512357 1.0000000000
|
|
6 1 1 1 1
|
|
0.5203320277 1.0000000000
|
|
7 1 1 1 1
|
|
0.8170077546 1.0000000000
|
|
8 2 2 1 1
|
|
0.3387928976 1.0000000000
|
|
9 2 2 1 1
|
|
0.4944594245 1.0000000000
|
|
10 3 3 1 1
|
|
0.3213161294 1.0000000000
|
|
11 3 3 1 1
|
|
0.5900908431 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.2e-04
|
|
I RI_45_4_4_3_2_0_0_0_1.2e-04
|
|
13
|
|
1 0 0 1 1
|
|
0.2431350286 1.0000000000
|
|
2 0 0 1 1
|
|
0.3394145799 1.0000000000
|
|
3 0 0 1 1
|
|
0.4675182486 1.0000000000
|
|
4 0 0 1 1
|
|
0.7188764862 1.0000000000
|
|
5 1 1 1 1
|
|
0.2334135487 1.0000000000
|
|
6 1 1 1 1
|
|
0.4291157638 1.0000000000
|
|
7 1 1 1 1
|
|
0.6733000714 1.0000000000
|
|
8 1 1 1 1
|
|
1.3007665670 1.0000000000
|
|
9 2 2 1 1
|
|
0.3331310012 1.0000000000
|
|
10 2 2 1 1
|
|
0.5715380598 1.0000000000
|
|
11 2 2 1 1
|
|
0.9686419950 1.0000000000
|
|
12 3 3 1 1
|
|
0.2906995253 1.0000000000
|
|
13 3 3 1 1
|
|
0.5815723014 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.0e-05
|
|
I RI_50_4_4_4_2_0_0_0_1.0e-05
|
|
14
|
|
1 0 0 1 1
|
|
0.1829500844 1.0000000000
|
|
2 0 0 1 1
|
|
0.2809096275 1.0000000000
|
|
3 0 0 1 1
|
|
0.4350353260 1.0000000000
|
|
4 0 0 1 1
|
|
0.6949070819 1.0000000000
|
|
5 1 1 1 1
|
|
0.2208998141 1.0000000000
|
|
6 1 1 1 1
|
|
0.3993816819 1.0000000000
|
|
7 1 1 1 1
|
|
0.6432690845 1.0000000000
|
|
8 1 1 1 1
|
|
1.2579135356 1.0000000000
|
|
9 2 2 1 1
|
|
0.2113249658 1.0000000000
|
|
10 2 2 1 1
|
|
0.4290982257 1.0000000000
|
|
11 2 2 1 1
|
|
0.7203258245 1.0000000000
|
|
12 2 2 1 1
|
|
1.4229047530 1.0000000000
|
|
13 3 3 1 1
|
|
0.3013869857 1.0000000000
|
|
14 3 3 1 1
|
|
0.5165810287 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.2e-06
|
|
I RI_51_5_4_4_2_0_0_0_1.2e-06
|
|
15
|
|
1 0 0 1 1
|
|
0.1763663719 1.0000000000
|
|
2 0 0 1 1
|
|
0.3086341865 1.0000000000
|
|
3 0 0 1 1
|
|
0.5449278895 1.0000000000
|
|
4 0 0 1 1
|
|
0.9355518927 1.0000000000
|
|
5 0 0 1 1
|
|
1.5782575582 1.0000000000
|
|
6 1 1 1 1
|
|
0.2308795790 1.0000000000
|
|
7 1 1 1 1
|
|
0.4048483536 1.0000000000
|
|
8 1 1 1 1
|
|
0.6418910126 1.0000000000
|
|
9 1 1 1 1
|
|
1.0157992022 1.0000000000
|
|
10 2 2 1 1
|
|
0.2049629005 1.0000000000
|
|
11 2 2 1 1
|
|
0.3737676247 1.0000000000
|
|
12 2 2 1 1
|
|
0.7070175747 1.0000000000
|
|
13 2 2 1 1
|
|
1.4414892201 1.0000000000
|
|
14 3 3 1 1
|
|
0.3069981071 1.0000000000
|
|
15 3 3 1 1
|
|
0.5705585968 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 4.9e-07
|
|
I RI_59_6_4_4_3_0_0_0_4.9e-07
|
|
17
|
|
1 0 0 1 1
|
|
0.1935897208 1.0000000000
|
|
2 0 0 1 1
|
|
0.3006544596 1.0000000000
|
|
3 0 0 1 1
|
|
0.4625524917 1.0000000000
|
|
4 0 0 1 1
|
|
0.7030203521 1.0000000000
|
|
5 0 0 1 1
|
|
1.0635096338 1.0000000000
|
|
6 0 0 1 1
|
|
1.6072903384 1.0000000000
|
|
7 1 1 1 1
|
|
0.2144008406 1.0000000000
|
|
8 1 1 1 1
|
|
0.4424620983 1.0000000000
|
|
9 1 1 1 1
|
|
0.6213626293 1.0000000000
|
|
10 1 1 1 1
|
|
0.9278787796 1.0000000000
|
|
11 2 2 1 1
|
|
0.2057772395 1.0000000000
|
|
12 2 2 1 1
|
|
0.3858793518 1.0000000000
|
|
13 2 2 1 1
|
|
0.6925207914 1.0000000000
|
|
14 2 2 1 1
|
|
1.4054809804 1.0000000000
|
|
15 3 3 1 1
|
|
0.2709274269 1.0000000000
|
|
16 3 3 1 1
|
|
0.6895590945 1.0000000000
|
|
17 3 3 1 1
|
|
1.4457397409 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.6e-07
|
|
I RI_64_5_6_4_3_0_0_0_1.6e-07
|
|
18
|
|
1 0 0 1 1
|
|
0.1693490783 1.0000000000
|
|
2 0 0 1 1
|
|
0.2993351615 1.0000000000
|
|
3 0 0 1 1
|
|
0.5496296805 1.0000000000
|
|
4 0 0 1 1
|
|
0.9583758552 1.0000000000
|
|
5 0 0 1 1
|
|
1.6050287460 1.0000000000
|
|
6 1 1 1 1
|
|
0.2074941784 1.0000000000
|
|
7 1 1 1 1
|
|
0.3127898703 1.0000000000
|
|
8 1 1 1 1
|
|
0.4724461392 1.0000000000
|
|
9 1 1 1 1
|
|
0.7127885277 1.0000000000
|
|
10 1 1 1 1
|
|
1.0731890967 1.0000000000
|
|
11 1 1 1 1
|
|
1.6133155384 1.0000000000
|
|
12 2 2 1 1
|
|
0.2063760650 1.0000000000
|
|
13 2 2 1 1
|
|
0.3767508394 1.0000000000
|
|
14 2 2 1 1
|
|
0.6550065861 1.0000000000
|
|
15 2 2 1 1
|
|
1.3332356134 1.0000000000
|
|
16 3 3 1 1
|
|
0.2809283129 1.0000000000
|
|
17 3 3 1 1
|
|
0.7209402160 1.0000000000
|
|
18 3 3 1 1
|
|
1.4771140447 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 6.0e-08
|
|
I RI_80_5_6_4_4_1_0_0_6.0e-08
|
|
20
|
|
1 0 0 1 1
|
|
0.1621142295 1.0000000000
|
|
2 0 0 1 1
|
|
0.2988435707 1.0000000000
|
|
3 0 0 1 1
|
|
0.5467688240 1.0000000000
|
|
4 0 0 1 1
|
|
0.9784051346 1.0000000000
|
|
5 0 0 1 1
|
|
1.7303473222 1.0000000000
|
|
6 1 1 1 1
|
|
0.2050042835 1.0000000000
|
|
7 1 1 1 1
|
|
0.3134704060 1.0000000000
|
|
8 1 1 1 1
|
|
0.4770233898 1.0000000000
|
|
9 1 1 1 1
|
|
0.7225269629 1.0000000000
|
|
10 1 1 1 1
|
|
1.0867493071 1.0000000000
|
|
11 1 1 1 1
|
|
1.6237544739 1.0000000000
|
|
12 2 2 1 1
|
|
0.1897819472 1.0000000000
|
|
13 2 2 1 1
|
|
0.4067283564 1.0000000000
|
|
14 2 2 1 1
|
|
0.6648445603 1.0000000000
|
|
15 2 2 1 1
|
|
1.3170289372 1.0000000000
|
|
16 3 3 1 1
|
|
0.2236480945 1.0000000000
|
|
17 3 3 1 1
|
|
0.4218830105 1.0000000000
|
|
18 3 3 1 1
|
|
0.6593890152 1.0000000000
|
|
19 3 3 1 1
|
|
1.4289566550 1.0000000000
|
|
20 4 4 1 1
|
|
0.9082058330 1.0000000000
|
|
|
|
# RI basis set for I, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 3.0e-08
|
|
I RI_93_7_7_6_5_0_0_0_3.0e-08
|
|
25
|
|
1 0 0 1 1
|
|
0.2075376749 1.0000000000
|
|
2 0 0 1 1
|
|
0.2920102125 1.0000000000
|
|
3 0 0 1 1
|
|
0.4108649875 1.0000000000
|
|
4 0 0 1 1
|
|
0.5780963497 1.0000000000
|
|
5 0 0 1 1
|
|
0.8133946666 1.0000000000
|
|
6 0 0 1 1
|
|
1.1444647315 1.0000000000
|
|
7 0 0 1 1
|
|
1.6102878166 1.0000000000
|
|
8 1 1 1 1
|
|
0.2075376750 1.0000000000
|
|
9 1 1 1 1
|
|
0.2920102126 1.0000000000
|
|
10 1 1 1 1
|
|
0.4108649875 1.0000000000
|
|
11 1 1 1 1
|
|
0.5780963497 1.0000000000
|
|
12 1 1 1 1
|
|
0.8133946666 1.0000000000
|
|
13 1 1 1 1
|
|
1.1444647316 1.0000000000
|
|
14 1 1 1 1
|
|
1.6102878167 1.0000000000
|
|
15 2 2 1 1
|
|
0.2075376750 1.0000000000
|
|
16 2 2 1 1
|
|
0.3126498748 1.0000000000
|
|
17 2 2 1 1
|
|
0.4709985511 1.0000000000
|
|
18 2 2 1 1
|
|
0.7095465344 1.0000000000
|
|
19 2 2 1 1
|
|
1.0689125969 1.0000000000
|
|
20 2 2 1 1
|
|
1.6102878165 1.0000000000
|
|
21 3 3 1 1
|
|
0.2075376750 1.0000000000
|
|
22 3 3 1 1
|
|
0.3463766337 1.0000000000
|
|
23 3 3 1 1
|
|
0.5780963498 1.0000000000
|
|
24 3 3 1 1
|
|
0.9648323734 1.0000000000
|
|
25 3 3 1 1
|
|
1.6102878165 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.0e-03
|
|
Xe RI_21_3_2_1_1_0_0_0_3.0e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.3184743336 1.0000000000
|
|
2 0 0 1 1
|
|
0.5757603185 1.0000000000
|
|
3 0 0 1 1
|
|
1.0436422806 1.0000000000
|
|
4 1 1 1 1
|
|
0.1788826824 1.0000000000
|
|
5 1 1 1 1
|
|
0.3104580827 1.0000000000
|
|
6 2 2 1 1
|
|
0.6820334476 1.0000000000
|
|
7 3 3 1 1
|
|
0.5611628913 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 4.1e-04
|
|
Xe RI_26_3_2_2_1_0_0_0_4.1e-04
|
|
8
|
|
1 0 0 1 1
|
|
0.1649448423 1.0000000000
|
|
2 0 0 1 1
|
|
0.4312354333 1.0000000000
|
|
3 0 0 1 1
|
|
1.2850116824 1.0000000000
|
|
4 1 1 1 1
|
|
0.1333804338 1.0000000000
|
|
5 1 1 1 1
|
|
0.2792234390 1.0000000000
|
|
6 2 2 1 1
|
|
0.2850327951 1.0000000000
|
|
7 2 2 1 1
|
|
0.5062451088 1.0000000000
|
|
8 3 3 1 1
|
|
0.5203653727 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 6.2e-06
|
|
Xe RI_29_3_3_2_1_0_0_0_6.2e-06
|
|
9
|
|
1 0 0 1 1
|
|
0.1698744261 1.0000000000
|
|
2 0 0 1 1
|
|
0.4266638379 1.0000000000
|
|
3 0 0 1 1
|
|
1.0451863193 1.0000000000
|
|
4 1 1 1 1
|
|
0.3338731344 1.0000000000
|
|
5 1 1 1 1
|
|
0.4967233956 1.0000000000
|
|
6 1 1 1 1
|
|
1.0919685798 1.0000000000
|
|
7 2 2 1 1
|
|
0.2545066339 1.0000000000
|
|
8 2 2 1 1
|
|
0.5156217742 1.0000000000
|
|
9 3 3 1 1
|
|
0.4799053275 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 2.2e-06
|
|
Xe RI_35_4_3_3_1_0_0_0_2.2e-06
|
|
11
|
|
1 0 0 1 1
|
|
0.1850307411 1.0000000000
|
|
2 0 0 1 1
|
|
0.4740945423 1.0000000000
|
|
3 0 0 1 1
|
|
1.0194785495 1.0000000000
|
|
4 0 0 1 1
|
|
1.8293153160 1.0000000000
|
|
5 1 1 1 1
|
|
0.3479502961 1.0000000000
|
|
6 1 1 1 1
|
|
0.5582174567 1.0000000000
|
|
7 1 1 1 1
|
|
0.8872571624 1.0000000000
|
|
8 2 2 1 1
|
|
0.2347020732 1.0000000000
|
|
9 2 2 1 1
|
|
0.6114888902 1.0000000000
|
|
10 2 2 1 1
|
|
1.7347828946 1.0000000000
|
|
11 3 3 1 1
|
|
0.4885288251 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 8.8e-07
|
|
Xe RI_39_5_4_3_1_0_0_0_8.8e-07
|
|
13
|
|
1 0 0 1 1
|
|
0.1690446652 1.0000000000
|
|
2 0 0 1 1
|
|
0.3263360243 1.0000000000
|
|
3 0 0 1 1
|
|
0.6222050610 1.0000000000
|
|
4 0 0 1 1
|
|
1.1077723039 1.0000000000
|
|
5 0 0 1 1
|
|
1.9014293191 1.0000000000
|
|
6 1 1 1 1
|
|
0.2743331265 1.0000000000
|
|
7 1 1 1 1
|
|
0.3755793032 1.0000000000
|
|
8 1 1 1 1
|
|
0.7237959060 1.0000000000
|
|
9 1 1 1 1
|
|
1.4226302782 1.0000000000
|
|
10 2 2 1 1
|
|
0.2366549058 1.0000000000
|
|
11 2 2 1 1
|
|
0.6481042056 1.0000000000
|
|
12 2 2 1 1
|
|
1.7163291491 1.0000000000
|
|
13 3 3 1 1
|
|
0.4898246283 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.1e-07
|
|
Xe RI_46_5_4_3_2_0_0_0_3.1e-07
|
|
14
|
|
1 0 0 1 1
|
|
0.1588876393 1.0000000000
|
|
2 0 0 1 1
|
|
0.3209956896 1.0000000000
|
|
3 0 0 1 1
|
|
0.6429363804 1.0000000000
|
|
4 0 0 1 1
|
|
1.1473397390 1.0000000000
|
|
5 0 0 1 1
|
|
1.9412329546 1.0000000000
|
|
6 1 1 1 1
|
|
0.2725907517 1.0000000000
|
|
7 1 1 1 1
|
|
0.4413409501 1.0000000000
|
|
8 1 1 1 1
|
|
0.7957192230 1.0000000000
|
|
9 1 1 1 1
|
|
1.3938648546 1.0000000000
|
|
10 2 2 1 1
|
|
0.2338393300 1.0000000000
|
|
11 2 2 1 1
|
|
0.6461681862 1.0000000000
|
|
12 2 2 1 1
|
|
1.6920136600 1.0000000000
|
|
13 3 3 1 1
|
|
0.3521922900 1.0000000000
|
|
14 3 3 1 1
|
|
0.6226561851 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 9.2e-08
|
|
Xe RI_58_5_4_4_3_0_0_0_9.2e-08
|
|
16
|
|
1 0 0 1 1
|
|
0.1462593616 1.0000000000
|
|
2 0 0 1 1
|
|
0.3018974057 1.0000000000
|
|
3 0 0 1 1
|
|
0.6773327678 1.0000000000
|
|
4 0 0 1 1
|
|
1.2148264597 1.0000000000
|
|
5 0 0 1 1
|
|
2.0335589421 1.0000000000
|
|
6 1 1 1 1
|
|
0.2328649804 1.0000000000
|
|
7 1 1 1 1
|
|
0.5276158228 1.0000000000
|
|
8 1 1 1 1
|
|
0.9372005575 1.0000000000
|
|
9 1 1 1 1
|
|
1.4332493847 1.0000000000
|
|
10 2 2 1 1
|
|
0.2217108235 1.0000000000
|
|
11 2 2 1 1
|
|
0.4683819503 1.0000000000
|
|
12 2 2 1 1
|
|
0.8940647027 1.0000000000
|
|
13 2 2 1 1
|
|
1.7104918867 1.0000000000
|
|
14 3 3 1 1
|
|
0.2965052953 1.0000000000
|
|
15 3 3 1 1
|
|
0.6215673749 1.0000000000
|
|
16 3 3 1 1
|
|
1.7662039827 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.9e-08
|
|
Xe RI_61_5_5_4_3_0_0_0_1.9e-08
|
|
17
|
|
1 0 0 1 1
|
|
0.1455310369 1.0000000000
|
|
2 0 0 1 1
|
|
0.3070861559 1.0000000000
|
|
3 0 0 1 1
|
|
0.6950079760 1.0000000000
|
|
4 0 0 1 1
|
|
1.2447556093 1.0000000000
|
|
5 0 0 1 1
|
|
2.1025757115 1.0000000000
|
|
6 1 1 1 1
|
|
0.2008147005 1.0000000000
|
|
7 1 1 1 1
|
|
0.3717303091 1.0000000000
|
|
8 1 1 1 1
|
|
0.7415451389 1.0000000000
|
|
9 1 1 1 1
|
|
1.1949344172 1.0000000000
|
|
10 1 1 1 1
|
|
1.7552613931 1.0000000000
|
|
11 2 2 1 1
|
|
0.1787003524 1.0000000000
|
|
12 2 2 1 1
|
|
0.4545748009 1.0000000000
|
|
13 2 2 1 1
|
|
0.8149262735 1.0000000000
|
|
14 2 2 1 1
|
|
1.4975590808 1.0000000000
|
|
15 3 3 1 1
|
|
0.3262367380 1.0000000000
|
|
16 3 3 1 1
|
|
0.6614524522 1.0000000000
|
|
17 3 3 1 1
|
|
1.7220284939 1.0000000000
|
|
|
|
# RI basis set for Xe, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.2e-09
|
|
Xe RI_82_7_5_5_5_0_0_0_3.2e-09
|
|
22
|
|
1 0 0 1 1
|
|
0.2290029199 1.0000000000
|
|
2 0 0 1 1
|
|
0.3261106643 1.0000000000
|
|
3 0 0 1 1
|
|
0.4597457852 1.0000000000
|
|
4 0 0 1 1
|
|
0.6442714018 1.0000000000
|
|
5 0 0 1 1
|
|
0.9016789823 1.0000000000
|
|
6 0 0 1 1
|
|
1.2607630220 1.0000000000
|
|
7 0 0 1 1
|
|
1.7602675325 1.0000000000
|
|
8 1 1 1 1
|
|
0.2019293297 1.0000000000
|
|
9 1 1 1 1
|
|
0.3435731783 1.0000000000
|
|
10 1 1 1 1
|
|
0.7677812970 1.0000000000
|
|
11 1 1 1 1
|
|
1.2521060067 1.0000000000
|
|
12 1 1 1 1
|
|
1.8803451035 1.0000000000
|
|
13 2 2 1 1
|
|
0.1901847089 1.0000000000
|
|
14 2 2 1 1
|
|
0.3177399022 1.0000000000
|
|
15 2 2 1 1
|
|
0.5334051304 1.0000000000
|
|
16 2 2 1 1
|
|
0.8986012153 1.0000000000
|
|
17 2 2 1 1
|
|
1.5101570946 1.0000000000
|
|
18 3 3 1 1
|
|
0.2361779177 1.0000000000
|
|
19 3 3 1 1
|
|
0.3911157757 1.0000000000
|
|
20 3 3 1 1
|
|
0.6401690912 1.0000000000
|
|
21 3 3 1 1
|
|
1.0543412295 1.0000000000
|
|
22 3 3 1 1
|
|
1.7299183398 1.0000000000
|
|
|
|
# RI basis set for Cs, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.3e-02
|
|
Cs RI_21_3_2_1_1_0_0_0_1.3e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.1465861208 1.0000000000
|
|
2 0 0 1 1
|
|
0.4605529423 1.0000000000
|
|
3 0 0 1 1
|
|
1.2261169844 1.0000000000
|
|
4 1 1 1 1
|
|
0.1947037353 1.0000000000
|
|
5 1 1 1 1
|
|
0.3656706801 1.0000000000
|
|
6 2 2 1 1
|
|
0.7212432065 1.0000000000
|
|
7 3 3 1 1
|
|
0.6699199754 1.0000000000
|
|
|
|
# RI basis set for Cs, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 4.1e-03
|
|
Cs RI_26_3_2_2_1_0_0_0_4.1e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1573796835 1.0000000000
|
|
2 0 0 1 1
|
|
0.5960253743 1.0000000000
|
|
3 0 0 1 1
|
|
1.4537156315 1.0000000000
|
|
4 1 1 1 1
|
|
0.1948000016 1.0000000000
|
|
5 1 1 1 1
|
|
0.3467519544 1.0000000000
|
|
6 2 2 1 1
|
|
0.2849325203 1.0000000000
|
|
7 2 2 1 1
|
|
0.6312456228 1.0000000000
|
|
8 3 3 1 1
|
|
0.6248955652 1.0000000000
|
|
|
|
# RI basis set for Cs, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.2e-03
|
|
Cs RI_37_2_3_2_1_1_0_0_1.2e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.1753849474 1.0000000000
|
|
2 0 0 1 1
|
|
0.5252827721 1.0000000000
|
|
3 1 1 1 1
|
|
0.1442003549 1.0000000000
|
|
4 1 1 1 1
|
|
0.3227356891 1.0000000000
|
|
5 1 1 1 1
|
|
0.4975940534 1.0000000000
|
|
6 2 2 1 1
|
|
0.2737347567 1.0000000000
|
|
7 2 2 1 1
|
|
0.6633424931 1.0000000000
|
|
8 3 3 1 1
|
|
0.5069240440 1.0000000000
|
|
9 4 4 1 1
|
|
1.1633377927 1.0000000000
|
|
|
|
# RI basis set for Cs, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.2e-04
|
|
Cs RI_60_3_4_3_3_1_0_0_1.2e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.2442226921 1.0000000000
|
|
2 0 0 1 1
|
|
0.6161932973 1.0000000000
|
|
3 0 0 1 1
|
|
1.1782713593 1.0000000000
|
|
4 1 1 1 1
|
|
0.0977849117 1.0000000000
|
|
5 1 1 1 1
|
|
0.2338793707 1.0000000000
|
|
6 1 1 1 1
|
|
0.5332964128 1.0000000000
|
|
7 1 1 1 1
|
|
0.8884860172 1.0000000000
|
|
8 2 2 1 1
|
|
0.1199088408 1.0000000000
|
|
9 2 2 1 1
|
|
0.2800233629 1.0000000000
|
|
10 2 2 1 1
|
|
0.7806589785 1.0000000000
|
|
11 3 3 1 1
|
|
0.0743284319 1.0000000000
|
|
12 3 3 1 1
|
|
0.2083266559 1.0000000000
|
|
13 3 3 1 1
|
|
0.6101977617 1.0000000000
|
|
14 4 4 1 1
|
|
0.2059779975 1.0000000000
|
|
|
|
# RI basis set for Cs, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 1.2e-05
|
|
Cs RI_64_4_4_4_4_0_0_0_1.2e-05
|
|
16
|
|
1 0 0 1 1
|
|
0.1718888240 1.0000000000
|
|
2 0 0 1 1
|
|
0.2994812843 1.0000000000
|
|
3 0 0 1 1
|
|
0.5217851339 1.0000000000
|
|
4 0 0 1 1
|
|
0.9091042252 1.0000000000
|
|
5 1 1 1 1
|
|
0.1577464829 1.0000000000
|
|
6 1 1 1 1
|
|
0.3519766195 1.0000000000
|
|
7 1 1 1 1
|
|
0.7104437944 1.0000000000
|
|
8 1 1 1 1
|
|
1.2638717203 1.0000000000
|
|
9 2 2 1 1
|
|
0.0852133618 1.0000000000
|
|
10 2 2 1 1
|
|
0.2778112203 1.0000000000
|
|
11 2 2 1 1
|
|
0.8118319760 1.0000000000
|
|
12 2 2 1 1
|
|
1.0622719358 1.0000000000
|
|
13 3 3 1 1
|
|
0.0803167639 1.0000000000
|
|
14 3 3 1 1
|
|
0.2580950516 1.0000000000
|
|
15 3 3 1 1
|
|
0.6852076806 1.0000000000
|
|
16 3 3 1 1
|
|
0.9975105515 1.0000000000
|
|
|
|
# RI basis set for Cs, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 4.8e-06
|
|
Cs RI_66_6_4_4_4_0_0_0_4.8e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.0721736742 1.0000000000
|
|
2 0 0 1 1
|
|
0.1429562350 1.0000000000
|
|
3 0 0 1 1
|
|
0.2945748524 1.0000000000
|
|
4 0 0 1 1
|
|
0.5741760143 1.0000000000
|
|
5 0 0 1 1
|
|
1.0766599992 1.0000000000
|
|
6 0 0 1 1
|
|
1.9169962137 1.0000000000
|
|
7 1 1 1 1
|
|
0.1699368973 1.0000000000
|
|
8 1 1 1 1
|
|
0.3799295239 1.0000000000
|
|
9 1 1 1 1
|
|
0.7699901497 1.0000000000
|
|
10 1 1 1 1
|
|
1.0162525770 1.0000000000
|
|
11 2 2 1 1
|
|
0.0901450459 1.0000000000
|
|
12 2 2 1 1
|
|
0.1948358229 1.0000000000
|
|
13 2 2 1 1
|
|
0.4098017645 1.0000000000
|
|
14 2 2 1 1
|
|
0.5458083357 1.0000000000
|
|
15 3 3 1 1
|
|
0.0777051432 1.0000000000
|
|
16 3 3 1 1
|
|
0.2575141078 1.0000000000
|
|
17 3 3 1 1
|
|
0.6330208428 1.0000000000
|
|
18 3 3 1 1
|
|
0.9794016522 1.0000000000
|
|
|
|
# RI basis set for Cs, GTH-PBE-q9 pseudo, relative accuracy of RI-MP2: 2.3e-06
|
|
Cs RI_104_6_7_7_6_0_0_0_2.3e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.2153887447 1.0000000000
|
|
2 0 0 1 1
|
|
0.2880486302 1.0000000000
|
|
3 0 0 1 1
|
|
0.3852198197 1.0000000000
|
|
4 0 0 1 1
|
|
0.5151710297 1.0000000000
|
|
5 0 0 1 1
|
|
0.6889603701 1.0000000000
|
|
6 0 0 1 1
|
|
0.9213763267 1.0000000000
|
|
7 1 1 1 1
|
|
0.1526871119 1.0000000000
|
|
8 1 1 1 1
|
|
0.2514209727 1.0000000000
|
|
9 1 1 1 1
|
|
0.4140002664 1.0000000000
|
|
10 1 1 1 1
|
|
0.6817101174 1.0000000000
|
|
11 1 1 1 1
|
|
1.1225323351 1.0000000000
|
|
12 1 1 1 1
|
|
1.8484085970 1.0000000000
|
|
13 1 1 1 1
|
|
3.0436667438 1.0000000000
|
|
14 2 2 1 1
|
|
0.0824422935 1.0000000000
|
|
15 2 2 1 1
|
|
0.1466617969 1.0000000000
|
|
16 2 2 1 1
|
|
0.2256130236 1.0000000000
|
|
17 2 2 1 1
|
|
0.3863932867 1.0000000000
|
|
18 2 2 1 1
|
|
0.6134584148 1.0000000000
|
|
19 2 2 1 1
|
|
1.0629986441 1.0000000000
|
|
20 2 2 1 1
|
|
1.6561290931 1.0000000000
|
|
21 3 3 1 1
|
|
0.1000026052 1.0000000000
|
|
22 3 3 1 1
|
|
0.1366042819 1.0000000000
|
|
23 3 3 1 1
|
|
0.1919454786 1.0000000000
|
|
24 3 3 1 1
|
|
0.2823541612 1.0000000000
|
|
25 3 3 1 1
|
|
0.4132017383 1.0000000000
|
|
26 3 3 1 1
|
|
0.6453818938 1.0000000000
|
|
|
|
# RI basis set for Ba, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 3.1e-05
|
|
Ba RI_60_4_5_4_3_0_0_0_3.1e-05
|
|
16
|
|
1 0 0 1 1
|
|
0.0701872930 1.0000000000
|
|
2 0 0 1 1
|
|
0.2072274795 1.0000000000
|
|
3 0 0 1 1
|
|
0.4926631942 1.0000000000
|
|
4 0 0 1 1
|
|
0.9557139429 1.0000000000
|
|
5 1 1 1 1
|
|
0.0752474217 1.0000000000
|
|
6 1 1 1 1
|
|
0.1950707970 1.0000000000
|
|
7 1 1 1 1
|
|
0.4799120686 1.0000000000
|
|
8 1 1 1 1
|
|
0.7106070766 1.0000000000
|
|
9 1 1 1 1
|
|
1.3778144637 1.0000000000
|
|
10 2 2 1 1
|
|
0.1071419197 1.0000000000
|
|
11 2 2 1 1
|
|
0.2679919730 1.0000000000
|
|
12 2 2 1 1
|
|
0.7869926699 1.0000000000
|
|
13 2 2 1 1
|
|
1.9815967362 1.0000000000
|
|
14 3 3 1 1
|
|
0.1225493779 1.0000000000
|
|
15 3 3 1 1
|
|
0.4122368014 1.0000000000
|
|
16 3 3 1 1
|
|
0.6900090000 1.0000000000
|
|
|
|
# RI basis set for Ba, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 8.3e-06
|
|
Ba RI_61_5_5_4_3_0_0_0_8.3e-06
|
|
17
|
|
1 0 0 1 1
|
|
0.1118079392 1.0000000000
|
|
2 0 0 1 1
|
|
0.1829179310 1.0000000000
|
|
3 0 0 1 1
|
|
0.2999404039 1.0000000000
|
|
4 0 0 1 1
|
|
0.4852860302 1.0000000000
|
|
5 0 0 1 1
|
|
0.7546237172 1.0000000000
|
|
6 1 1 1 1
|
|
0.0840453011 1.0000000000
|
|
7 1 1 1 1
|
|
0.1861613354 1.0000000000
|
|
8 1 1 1 1
|
|
0.3872214502 1.0000000000
|
|
9 1 1 1 1
|
|
0.7448979567 1.0000000000
|
|
10 1 1 1 1
|
|
1.1664065701 1.0000000000
|
|
11 2 2 1 1
|
|
0.0979599023 1.0000000000
|
|
12 2 2 1 1
|
|
0.3033436958 1.0000000000
|
|
13 2 2 1 1
|
|
0.8160311280 1.0000000000
|
|
14 2 2 1 1
|
|
2.0710562123 1.0000000000
|
|
15 3 3 1 1
|
|
0.1429849543 1.0000000000
|
|
16 3 3 1 1
|
|
0.3736673653 1.0000000000
|
|
17 3 3 1 1
|
|
0.7062792893 1.0000000000
|
|
|
|
# RI basis set for Ba, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 1.5e-06
|
|
Ba RI_62_6_5_4_3_0_0_0_1.5e-06
|
|
18
|
|
1 0 0 1 1
|
|
0.0997230113 1.0000000000
|
|
2 0 0 1 1
|
|
0.1814594968 1.0000000000
|
|
3 0 0 1 1
|
|
0.3310559175 1.0000000000
|
|
4 0 0 1 1
|
|
0.5998739728 1.0000000000
|
|
5 0 0 1 1
|
|
1.0639058688 1.0000000000
|
|
6 0 0 1 1
|
|
1.8472494836 1.0000000000
|
|
7 1 1 1 1
|
|
0.0856626609 1.0000000000
|
|
8 1 1 1 1
|
|
0.1922864305 1.0000000000
|
|
9 1 1 1 1
|
|
0.3985941367 1.0000000000
|
|
10 1 1 1 1
|
|
0.7636709544 1.0000000000
|
|
11 1 1 1 1
|
|
1.1047840277 1.0000000000
|
|
12 2 2 1 1
|
|
0.0991906332 1.0000000000
|
|
13 2 2 1 1
|
|
0.3085773174 1.0000000000
|
|
14 2 2 1 1
|
|
0.7532519612 1.0000000000
|
|
15 2 2 1 1
|
|
1.7882444050 1.0000000000
|
|
16 3 3 1 1
|
|
0.1415479191 1.0000000000
|
|
17 3 3 1 1
|
|
0.3217972542 1.0000000000
|
|
18 3 3 1 1
|
|
0.6856420081 1.0000000000
|
|
|
|
# RI basis set for Ba, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 6.7e-07
|
|
Ba RI_70_6_6_5_3_0_0_0_6.7e-07
|
|
20
|
|
1 0 0 1 1
|
|
0.1061128760 1.0000000000
|
|
2 0 0 1 1
|
|
0.1979912317 1.0000000000
|
|
3 0 0 1 1
|
|
0.3639815716 1.0000000000
|
|
4 0 0 1 1
|
|
0.6547783947 1.0000000000
|
|
5 0 0 1 1
|
|
1.1230035858 1.0000000000
|
|
6 0 0 1 1
|
|
1.7775935175 1.0000000000
|
|
7 1 1 1 1
|
|
0.0810790908 1.0000000000
|
|
8 1 1 1 1
|
|
0.2047527500 1.0000000000
|
|
9 1 1 1 1
|
|
0.3849466696 1.0000000000
|
|
10 1 1 1 1
|
|
0.6890138230 1.0000000000
|
|
11 1 1 1 1
|
|
0.9987700329 1.0000000000
|
|
12 1 1 1 1
|
|
1.3928450888 1.0000000000
|
|
13 2 2 1 1
|
|
0.0729862389 1.0000000000
|
|
14 2 2 1 1
|
|
0.2112601034 1.0000000000
|
|
15 2 2 1 1
|
|
0.4821615012 1.0000000000
|
|
16 2 2 1 1
|
|
0.7340198613 1.0000000000
|
|
17 2 2 1 1
|
|
1.4637284817 1.0000000000
|
|
18 3 3 1 1
|
|
0.1190916989 1.0000000000
|
|
19 3 3 1 1
|
|
0.3792045220 1.0000000000
|
|
20 3 3 1 1
|
|
0.6843699534 1.0000000000
|
|
|
|
# RI basis set for Ba, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 3.3e-07
|
|
Ba RI_78_7_6_5_4_0_0_0_3.3e-07
|
|
22
|
|
1 0 0 1 1
|
|
0.0952936915 1.0000000000
|
|
2 0 0 1 1
|
|
0.1610047153 1.0000000000
|
|
3 0 0 1 1
|
|
0.2748945691 1.0000000000
|
|
4 0 0 1 1
|
|
0.4556806494 1.0000000000
|
|
5 0 0 1 1
|
|
0.7276617212 1.0000000000
|
|
6 0 0 1 1
|
|
1.1408855212 1.0000000000
|
|
7 0 0 1 1
|
|
1.8025842338 1.0000000000
|
|
8 1 1 1 1
|
|
0.0848229608 1.0000000000
|
|
9 1 1 1 1
|
|
0.1414769245 1.0000000000
|
|
10 1 1 1 1
|
|
0.2388422924 1.0000000000
|
|
11 1 1 1 1
|
|
0.4085677461 1.0000000000
|
|
12 1 1 1 1
|
|
0.6862308158 1.0000000000
|
|
13 1 1 1 1
|
|
1.1083907206 1.0000000000
|
|
14 2 2 1 1
|
|
0.0702259845 1.0000000000
|
|
15 2 2 1 1
|
|
0.1829308440 1.0000000000
|
|
16 2 2 1 1
|
|
0.4236538306 1.0000000000
|
|
17 2 2 1 1
|
|
0.7308535609 1.0000000000
|
|
18 2 2 1 1
|
|
1.4155254242 1.0000000000
|
|
19 3 3 1 1
|
|
0.1000157982 1.0000000000
|
|
20 3 3 1 1
|
|
0.3483108133 1.0000000000
|
|
21 3 3 1 1
|
|
0.8051386192 1.0000000000
|
|
22 3 3 1 1
|
|
1.7089409785 1.0000000000
|
|
|
|
# RI basis set for Ba, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 1.5e-07
|
|
Ba RI_81_7_7_5_4_0_0_0_1.5e-07
|
|
23
|
|
1 0 0 1 1
|
|
0.0970233070 1.0000000000
|
|
2 0 0 1 1
|
|
0.1586706351 1.0000000000
|
|
3 0 0 1 1
|
|
0.2596439640 1.0000000000
|
|
4 0 0 1 1
|
|
0.4243550655 1.0000000000
|
|
5 0 0 1 1
|
|
0.6920744286 1.0000000000
|
|
6 0 0 1 1
|
|
1.1271016173 1.0000000000
|
|
7 0 0 1 1
|
|
1.8347819805 1.0000000000
|
|
8 1 1 1 1
|
|
0.0956292826 1.0000000000
|
|
9 1 1 1 1
|
|
0.1578181393 1.0000000000
|
|
10 1 1 1 1
|
|
0.2591701574 1.0000000000
|
|
11 1 1 1 1
|
|
0.4255229366 1.0000000000
|
|
12 1 1 1 1
|
|
0.6977677046 1.0000000000
|
|
13 1 1 1 1
|
|
1.1347373107 1.0000000000
|
|
14 1 1 1 1
|
|
1.8338075573 1.0000000000
|
|
15 2 2 1 1
|
|
0.0832213124 1.0000000000
|
|
16 2 2 1 1
|
|
0.2077235610 1.0000000000
|
|
17 2 2 1 1
|
|
0.4110812865 1.0000000000
|
|
18 2 2 1 1
|
|
0.7459047211 1.0000000000
|
|
19 2 2 1 1
|
|
1.5737799108 1.0000000000
|
|
20 3 3 1 1
|
|
0.0986877012 1.0000000000
|
|
21 3 3 1 1
|
|
0.2912470719 1.0000000000
|
|
22 3 3 1 1
|
|
0.7512453072 1.0000000000
|
|
23 3 3 1 1
|
|
1.7867482648 1.0000000000
|
|
|
|
# RI basis set for Ba, GTH-PBE-q10 pseudo, relative accuracy of RI-MP2: 6.8e-08
|
|
Ba RI_98_7_7_7_5_0_0_0_6.8e-08
|
|
26
|
|
1 0 0 1 1
|
|
0.0958162207 1.0000000000
|
|
2 0 0 1 1
|
|
0.1601287837 1.0000000000
|
|
3 0 0 1 1
|
|
0.2690253677 1.0000000000
|
|
4 0 0 1 1
|
|
0.4453376556 1.0000000000
|
|
5 0 0 1 1
|
|
0.7202810665 1.0000000000
|
|
6 0 0 1 1
|
|
1.1485102564 1.0000000000
|
|
7 0 0 1 1
|
|
1.8299479888 1.0000000000
|
|
8 1 1 1 1
|
|
0.0845325499 1.0000000000
|
|
9 1 1 1 1
|
|
0.1521712673 1.0000000000
|
|
10 1 1 1 1
|
|
0.2645985160 1.0000000000
|
|
11 1 1 1 1
|
|
0.4552551929 1.0000000000
|
|
12 1 1 1 1
|
|
0.7733805195 1.0000000000
|
|
13 1 1 1 1
|
|
1.2388647440 1.0000000000
|
|
14 1 1 1 1
|
|
1.8599165956 1.0000000000
|
|
15 2 2 1 1
|
|
0.0935496326 1.0000000000
|
|
16 2 2 1 1
|
|
0.1573200664 1.0000000000
|
|
17 2 2 1 1
|
|
0.2570011278 1.0000000000
|
|
18 2 2 1 1
|
|
0.4222528478 1.0000000000
|
|
19 2 2 1 1
|
|
0.6956950288 1.0000000000
|
|
20 2 2 1 1
|
|
1.1256383220 1.0000000000
|
|
21 2 2 1 1
|
|
1.8146355037 1.0000000000
|
|
22 3 3 1 1
|
|
0.0968289416 1.0000000000
|
|
23 3 3 1 1
|
|
0.2023997921 1.0000000000
|
|
24 3 3 1 1
|
|
0.4238876100 1.0000000000
|
|
25 3 3 1 1
|
|
0.8352652674 1.0000000000
|
|
26 3 3 1 1
|
|
1.7975477208 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.5e-02
|
|
La RI_33_1_2_2_1_1_0_0_1.5e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.5087900171 1.0000000000
|
|
2 1 1 1 1
|
|
0.2204601001 1.0000000000
|
|
3 1 1 1 1
|
|
0.5101197173 1.0000000000
|
|
4 2 2 1 1
|
|
0.2834658734 1.0000000000
|
|
5 2 2 1 1
|
|
0.7042653823 1.0000000000
|
|
6 3 3 1 1
|
|
0.8069409543 1.0000000000
|
|
7 4 4 1 1
|
|
0.5624537871 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 7.2e-03
|
|
La RI_38_3_3_2_1_1_0_0_7.2e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.1474658612 1.0000000000
|
|
2 0 0 1 1
|
|
0.4572950185 1.0000000000
|
|
3 0 0 1 1
|
|
1.3378864236 1.0000000000
|
|
4 1 1 1 1
|
|
0.1886339848 1.0000000000
|
|
5 1 1 1 1
|
|
0.6385697865 1.0000000000
|
|
6 1 1 1 1
|
|
1.0351597675 1.0000000000
|
|
7 2 2 1 1
|
|
0.1981351093 1.0000000000
|
|
8 2 2 1 1
|
|
0.7997654381 1.0000000000
|
|
9 3 3 1 1
|
|
0.9341120709 1.0000000000
|
|
10 4 4 1 1
|
|
1.1407510178 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.5e-03
|
|
La RI_56_3_3_2_2_1_1_0_2.5e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.1887017682 1.0000000000
|
|
2 0 0 1 1
|
|
0.4924540874 1.0000000000
|
|
3 0 0 1 1
|
|
0.7816105967 1.0000000000
|
|
4 1 1 1 1
|
|
0.1802080318 1.0000000000
|
|
5 1 1 1 1
|
|
0.4697480882 1.0000000000
|
|
6 1 1 1 1
|
|
0.9166637000 1.0000000000
|
|
7 2 2 1 1
|
|
0.3270019684 1.0000000000
|
|
8 2 2 1 1
|
|
0.7404117144 1.0000000000
|
|
9 3 3 1 1
|
|
0.2006011763 1.0000000000
|
|
10 3 3 1 1
|
|
0.8783544166 1.0000000000
|
|
11 4 4 1 1
|
|
1.2041912318 1.0000000000
|
|
12 5 5 1 1
|
|
0.4698810520 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
La RI_58_4_3_3_3_1_0_0_1.1e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1395541009 1.0000000000
|
|
2 0 0 1 1
|
|
0.3324696552 1.0000000000
|
|
3 0 0 1 1
|
|
0.5368551145 1.0000000000
|
|
4 0 0 1 1
|
|
1.3864272078 1.0000000000
|
|
5 1 1 1 1
|
|
0.1910082344 1.0000000000
|
|
6 1 1 1 1
|
|
0.3984908870 1.0000000000
|
|
7 1 1 1 1
|
|
0.5260095365 1.0000000000
|
|
8 2 2 1 1
|
|
0.2117240230 1.0000000000
|
|
9 2 2 1 1
|
|
0.4618511468 1.0000000000
|
|
10 2 2 1 1
|
|
0.7827677861 1.0000000000
|
|
11 3 3 1 1
|
|
0.1610369439 1.0000000000
|
|
12 3 3 1 1
|
|
0.4170601334 1.0000000000
|
|
13 3 3 1 1
|
|
1.1161781505 1.0000000000
|
|
14 4 4 1 1
|
|
1.1182962940 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.9e-04
|
|
La RI_70_4_4_3_3_2_0_0_3.9e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1546726360 1.0000000000
|
|
2 0 0 1 1
|
|
0.3571620915 1.0000000000
|
|
3 0 0 1 1
|
|
0.5492464872 1.0000000000
|
|
4 0 0 1 1
|
|
1.4333505112 1.0000000000
|
|
5 1 1 1 1
|
|
0.1257765834 1.0000000000
|
|
6 1 1 1 1
|
|
0.3786840571 1.0000000000
|
|
7 1 1 1 1
|
|
0.6586748527 1.0000000000
|
|
8 1 1 1 1
|
|
1.3520125995 1.0000000000
|
|
9 2 2 1 1
|
|
0.1690157442 1.0000000000
|
|
10 2 2 1 1
|
|
0.4461675397 1.0000000000
|
|
11 2 2 1 1
|
|
0.7932595036 1.0000000000
|
|
12 3 3 1 1
|
|
0.1680362586 1.0000000000
|
|
13 3 3 1 1
|
|
0.5800995398 1.0000000000
|
|
14 3 3 1 1
|
|
1.0351953138 1.0000000000
|
|
15 4 4 1 1
|
|
0.1790990882 1.0000000000
|
|
16 4 4 1 1
|
|
1.2797832204 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.7e-04
|
|
La RI_90_4_4_3_3_3_1_0_1.7e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.1368300100 1.0000000000
|
|
2 0 0 1 1
|
|
0.3654019334 1.0000000000
|
|
3 0 0 1 1
|
|
0.6559284750 1.0000000000
|
|
4 0 0 1 1
|
|
1.5014498262 1.0000000000
|
|
5 1 1 1 1
|
|
0.1478850216 1.0000000000
|
|
6 1 1 1 1
|
|
0.3757428202 1.0000000000
|
|
7 1 1 1 1
|
|
0.6858874386 1.0000000000
|
|
8 1 1 1 1
|
|
1.3438164697 1.0000000000
|
|
9 2 2 1 1
|
|
0.1847988328 1.0000000000
|
|
10 2 2 1 1
|
|
0.4912573787 1.0000000000
|
|
11 2 2 1 1
|
|
0.8800925703 1.0000000000
|
|
12 3 3 1 1
|
|
0.2015805733 1.0000000000
|
|
13 3 3 1 1
|
|
0.4900854745 1.0000000000
|
|
14 3 3 1 1
|
|
0.9662369778 1.0000000000
|
|
15 4 4 1 1
|
|
0.1266750005 1.0000000000
|
|
16 4 4 1 1
|
|
0.4378714782 1.0000000000
|
|
17 4 4 1 1
|
|
1.3671040250 1.0000000000
|
|
18 5 5 1 1
|
|
0.4070775150 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 7.5e-05
|
|
La RI_99_7_5_4_4_2_1_0_7.5e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.0860771896 1.0000000000
|
|
2 0 0 1 1
|
|
0.1630350789 1.0000000000
|
|
3 0 0 1 1
|
|
0.3073155762 1.0000000000
|
|
4 0 0 1 1
|
|
0.5929070355 1.0000000000
|
|
5 0 0 1 1
|
|
1.1529886845 1.0000000000
|
|
6 0 0 1 1
|
|
2.2417753043 1.0000000000
|
|
7 0 0 1 1
|
|
4.3591643094 1.0000000000
|
|
8 1 1 1 1
|
|
0.0906266026 1.0000000000
|
|
9 1 1 1 1
|
|
0.2688158743 1.0000000000
|
|
10 1 1 1 1
|
|
0.6748622882 1.0000000000
|
|
11 1 1 1 1
|
|
1.2234043117 1.0000000000
|
|
12 1 1 1 1
|
|
3.4651483501 1.0000000000
|
|
13 2 2 1 1
|
|
0.1454773833 1.0000000000
|
|
14 2 2 1 1
|
|
0.3036680198 1.0000000000
|
|
15 2 2 1 1
|
|
0.9062568424 1.0000000000
|
|
16 2 2 1 1
|
|
1.3809719597 1.0000000000
|
|
17 3 3 1 1
|
|
0.1218464433 1.0000000000
|
|
18 3 3 1 1
|
|
0.3766212478 1.0000000000
|
|
19 3 3 1 1
|
|
0.8864489444 1.0000000000
|
|
20 3 3 1 1
|
|
2.5787662955 1.0000000000
|
|
21 4 4 1 1
|
|
0.3462426621 1.0000000000
|
|
22 4 4 1 1
|
|
1.2409402552 1.0000000000
|
|
23 5 5 1 1
|
|
0.5438863595 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.3e-05
|
|
La RI_113_7_5_5_4_3_1_0_3.3e-05
|
|
25
|
|
1 0 0 1 1
|
|
0.0732605958 1.0000000000
|
|
2 0 0 1 1
|
|
0.1520821202 1.0000000000
|
|
3 0 0 1 1
|
|
0.3063533795 1.0000000000
|
|
4 0 0 1 1
|
|
0.6483014020 1.0000000000
|
|
5 0 0 1 1
|
|
1.1666411017 1.0000000000
|
|
6 0 0 1 1
|
|
2.0855246712 1.0000000000
|
|
7 0 0 1 1
|
|
4.0883818323 1.0000000000
|
|
8 1 1 1 1
|
|
0.1047437016 1.0000000000
|
|
9 1 1 1 1
|
|
0.2654459453 1.0000000000
|
|
10 1 1 1 1
|
|
0.6295002699 1.0000000000
|
|
11 1 1 1 1
|
|
1.1130130034 1.0000000000
|
|
12 1 1 1 1
|
|
1.9238701294 1.0000000000
|
|
13 2 2 1 1
|
|
0.1160159276 1.0000000000
|
|
14 2 2 1 1
|
|
0.2017157154 1.0000000000
|
|
15 2 2 1 1
|
|
0.4749336019 1.0000000000
|
|
16 2 2 1 1
|
|
1.1115231067 1.0000000000
|
|
17 2 2 1 1
|
|
2.2827708064 1.0000000000
|
|
18 3 3 1 1
|
|
0.1263186570 1.0000000000
|
|
19 3 3 1 1
|
|
0.4186228149 1.0000000000
|
|
20 3 3 1 1
|
|
0.8824667145 1.0000000000
|
|
21 3 3 1 1
|
|
1.9619246205 1.0000000000
|
|
22 4 4 1 1
|
|
0.2118854694 1.0000000000
|
|
23 4 4 1 1
|
|
0.5133646862 1.0000000000
|
|
24 4 4 1 1
|
|
1.4769159456 1.0000000000
|
|
25 5 5 1 1
|
|
0.5310026286 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.4e-05
|
|
La RI_126_5_5_4_4_4_2_0_1.4e-05
|
|
24
|
|
1 0 0 1 1
|
|
0.1054402064 1.0000000000
|
|
2 0 0 1 1
|
|
0.2932374090 1.0000000000
|
|
3 0 0 1 1
|
|
0.7634927123 1.0000000000
|
|
4 0 0 1 1
|
|
1.4171374148 1.0000000000
|
|
5 0 0 1 1
|
|
3.2693113682 1.0000000000
|
|
6 1 1 1 1
|
|
0.0925293809 1.0000000000
|
|
7 1 1 1 1
|
|
0.2914330339 1.0000000000
|
|
8 1 1 1 1
|
|
0.6884470328 1.0000000000
|
|
9 1 1 1 1
|
|
0.9937553058 1.0000000000
|
|
10 1 1 1 1
|
|
2.8367451881 1.0000000000
|
|
11 2 2 1 1
|
|
0.1604383484 1.0000000000
|
|
12 2 2 1 1
|
|
0.3859914572 1.0000000000
|
|
13 2 2 1 1
|
|
0.9932239902 1.0000000000
|
|
14 2 2 1 1
|
|
1.7318560648 1.0000000000
|
|
15 3 3 1 1
|
|
0.1263276552 1.0000000000
|
|
16 3 3 1 1
|
|
0.3362748463 1.0000000000
|
|
17 3 3 1 1
|
|
0.8365648923 1.0000000000
|
|
18 3 3 1 1
|
|
2.0832633082 1.0000000000
|
|
19 4 4 1 1
|
|
0.1194616584 1.0000000000
|
|
20 4 4 1 1
|
|
0.3440949673 1.0000000000
|
|
21 4 4 1 1
|
|
0.5973087779 1.0000000000
|
|
22 4 4 1 1
|
|
1.5690278911 1.0000000000
|
|
23 5 5 1 1
|
|
0.1642370167 1.0000000000
|
|
24 5 5 1 1
|
|
1.0687733186 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 5.4e-06
|
|
La RI_132_7_6_6_4_3_2_0_5.4e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.0773506802 1.0000000000
|
|
2 0 0 1 1
|
|
0.1541796674 1.0000000000
|
|
3 0 0 1 1
|
|
0.3046800044 1.0000000000
|
|
4 0 0 1 1
|
|
0.6089665917 1.0000000000
|
|
5 0 0 1 1
|
|
1.1470996858 1.0000000000
|
|
6 0 0 1 1
|
|
2.1670282119 1.0000000000
|
|
7 0 0 1 1
|
|
4.2378080346 1.0000000000
|
|
8 1 1 1 1
|
|
0.0992217933 1.0000000000
|
|
9 1 1 1 1
|
|
0.1921476083 1.0000000000
|
|
10 1 1 1 1
|
|
0.4475371601 1.0000000000
|
|
11 1 1 1 1
|
|
0.8089784946 1.0000000000
|
|
12 1 1 1 1
|
|
1.6236263217 1.0000000000
|
|
13 1 1 1 1
|
|
3.8018816596 1.0000000000
|
|
14 2 2 1 1
|
|
0.0853146908 1.0000000000
|
|
15 2 2 1 1
|
|
0.1790927188 1.0000000000
|
|
16 2 2 1 1
|
|
0.3896337938 1.0000000000
|
|
17 2 2 1 1
|
|
1.0618591228 1.0000000000
|
|
18 2 2 1 1
|
|
1.8271137466 1.0000000000
|
|
19 2 2 1 1
|
|
3.9754892293 1.0000000000
|
|
20 3 3 1 1
|
|
0.1380457383 1.0000000000
|
|
21 3 3 1 1
|
|
0.4310993370 1.0000000000
|
|
22 3 3 1 1
|
|
0.8531018259 1.0000000000
|
|
23 3 3 1 1
|
|
1.8739567025 1.0000000000
|
|
24 4 4 1 1
|
|
0.1896998921 1.0000000000
|
|
25 4 4 1 1
|
|
0.5251822980 1.0000000000
|
|
26 4 4 1 1
|
|
1.4878645126 1.0000000000
|
|
27 5 5 1 1
|
|
0.1808895517 1.0000000000
|
|
28 5 5 1 1
|
|
1.0265054869 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.5e-06
|
|
La RI_136_7_6_5_4_4_2_0_2.5e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.0776901772 1.0000000000
|
|
2 0 0 1 1
|
|
0.1542216458 1.0000000000
|
|
3 0 0 1 1
|
|
0.3038015817 1.0000000000
|
|
4 0 0 1 1
|
|
0.5896714729 1.0000000000
|
|
5 0 0 1 1
|
|
1.1406750006 1.0000000000
|
|
6 0 0 1 1
|
|
2.2114982827 1.0000000000
|
|
7 0 0 1 1
|
|
4.3092632966 1.0000000000
|
|
8 1 1 1 1
|
|
0.0929534016 1.0000000000
|
|
9 1 1 1 1
|
|
0.2062661787 1.0000000000
|
|
10 1 1 1 1
|
|
0.4754243898 1.0000000000
|
|
11 1 1 1 1
|
|
0.7926602457 1.0000000000
|
|
12 1 1 1 1
|
|
1.5437430362 1.0000000000
|
|
13 1 1 1 1
|
|
3.7093563771 1.0000000000
|
|
14 2 2 1 1
|
|
0.0884363639 1.0000000000
|
|
15 2 2 1 1
|
|
0.2697226013 1.0000000000
|
|
16 2 2 1 1
|
|
0.7481124467 1.0000000000
|
|
17 2 2 1 1
|
|
0.9616470849 1.0000000000
|
|
18 2 2 1 1
|
|
2.7811365759 1.0000000000
|
|
19 3 3 1 1
|
|
0.1463631841 1.0000000000
|
|
20 3 3 1 1
|
|
0.3785899293 1.0000000000
|
|
21 3 3 1 1
|
|
0.8983476172 1.0000000000
|
|
22 3 3 1 1
|
|
1.8176239942 1.0000000000
|
|
23 4 4 1 1
|
|
0.1114865738 1.0000000000
|
|
24 4 4 1 1
|
|
0.3536416810 1.0000000000
|
|
25 4 4 1 1
|
|
0.9963679801 1.0000000000
|
|
26 4 4 1 1
|
|
2.3073341492 1.0000000000
|
|
27 5 5 1 1
|
|
0.1964976825 1.0000000000
|
|
28 5 5 1 1
|
|
1.0145816676 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 9.4e-07
|
|
La RI_143_7_6_5_5_4_2_0_9.4e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.0755657661 1.0000000000
|
|
2 0 0 1 1
|
|
0.1519505015 1.0000000000
|
|
3 0 0 1 1
|
|
0.3070824607 1.0000000000
|
|
4 0 0 1 1
|
|
0.5947650278 1.0000000000
|
|
5 0 0 1 1
|
|
1.1504134206 1.0000000000
|
|
6 0 0 1 1
|
|
2.2075517239 1.0000000000
|
|
7 0 0 1 1
|
|
4.2558808888 1.0000000000
|
|
8 1 1 1 1
|
|
0.0864524709 1.0000000000
|
|
9 1 1 1 1
|
|
0.1835037691 1.0000000000
|
|
10 1 1 1 1
|
|
0.4798912091 1.0000000000
|
|
11 1 1 1 1
|
|
0.8299745403 1.0000000000
|
|
12 1 1 1 1
|
|
1.4858571135 1.0000000000
|
|
13 1 1 1 1
|
|
3.4351713527 1.0000000000
|
|
14 2 2 1 1
|
|
0.0936615373 1.0000000000
|
|
15 2 2 1 1
|
|
0.2396997594 1.0000000000
|
|
16 2 2 1 1
|
|
0.5651930193 1.0000000000
|
|
17 2 2 1 1
|
|
1.1047659155 1.0000000000
|
|
18 2 2 1 1
|
|
1.5181608992 1.0000000000
|
|
19 3 3 1 1
|
|
0.1107235729 1.0000000000
|
|
20 3 3 1 1
|
|
0.1933212874 1.0000000000
|
|
21 3 3 1 1
|
|
0.6583008582 1.0000000000
|
|
22 3 3 1 1
|
|
0.9726215185 1.0000000000
|
|
23 3 3 1 1
|
|
2.6730262286 1.0000000000
|
|
24 4 4 1 1
|
|
0.1170390379 1.0000000000
|
|
25 4 4 1 1
|
|
0.3334600194 1.0000000000
|
|
26 4 4 1 1
|
|
0.9626773965 1.0000000000
|
|
27 4 4 1 1
|
|
2.2630033091 1.0000000000
|
|
28 5 5 1 1
|
|
0.2289909324 1.0000000000
|
|
29 5 5 1 1
|
|
0.9853106087 1.0000000000
|
|
|
|
# RI basis set for La, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 4.2e-07
|
|
La RI_154_7_8_6_5_4_2_0_4.2e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.0709802645 1.0000000000
|
|
2 0 0 1 1
|
|
0.1462517466 1.0000000000
|
|
3 0 0 1 1
|
|
0.3052462016 1.0000000000
|
|
4 0 0 1 1
|
|
0.5956788715 1.0000000000
|
|
5 0 0 1 1
|
|
1.1420254228 1.0000000000
|
|
6 0 0 1 1
|
|
2.1865522757 1.0000000000
|
|
7 0 0 1 1
|
|
4.2296240970 1.0000000000
|
|
8 1 1 1 1
|
|
0.0791537360 1.0000000000
|
|
9 1 1 1 1
|
|
0.1411513490 1.0000000000
|
|
10 1 1 1 1
|
|
0.2504537111 1.0000000000
|
|
11 1 1 1 1
|
|
0.4406168518 1.0000000000
|
|
12 1 1 1 1
|
|
0.7832529251 1.0000000000
|
|
13 1 1 1 1
|
|
1.3908249565 1.0000000000
|
|
14 1 1 1 1
|
|
2.4672525087 1.0000000000
|
|
15 1 1 1 1
|
|
4.3737059510 1.0000000000
|
|
16 2 2 1 1
|
|
0.0940193968 1.0000000000
|
|
17 2 2 1 1
|
|
0.2076108373 1.0000000000
|
|
18 2 2 1 1
|
|
0.4749343543 1.0000000000
|
|
19 2 2 1 1
|
|
0.7727471157 1.0000000000
|
|
20 2 2 1 1
|
|
1.5177314362 1.0000000000
|
|
21 2 2 1 1
|
|
3.4326246478 1.0000000000
|
|
22 3 3 1 1
|
|
0.0968706919 1.0000000000
|
|
23 3 3 1 1
|
|
0.1902331968 1.0000000000
|
|
24 3 3 1 1
|
|
0.5447246110 1.0000000000
|
|
25 3 3 1 1
|
|
0.7974706199 1.0000000000
|
|
26 3 3 1 1
|
|
2.0530670935 1.0000000000
|
|
27 4 4 1 1
|
|
0.1137010999 1.0000000000
|
|
28 4 4 1 1
|
|
0.3132040146 1.0000000000
|
|
29 4 4 1 1
|
|
0.9014427276 1.0000000000
|
|
30 4 4 1 1
|
|
2.1710710442 1.0000000000
|
|
31 5 5 1 1
|
|
0.2354550806 1.0000000000
|
|
32 5 5 1 1
|
|
1.0293242340 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.0e-02
|
|
Ce RI_37_2_3_2_1_1_0_0_2.0e-02
|
|
9
|
|
1 0 0 1 1
|
|
0.2304116982 1.0000000000
|
|
2 0 0 1 1
|
|
0.5112769622 1.0000000000
|
|
3 1 1 1 1
|
|
0.3103738854 1.0000000000
|
|
4 1 1 1 1
|
|
0.6244673142 1.0000000000
|
|
5 1 1 1 1
|
|
0.9668836414 1.0000000000
|
|
6 2 2 1 1
|
|
0.2857257003 1.0000000000
|
|
7 2 2 1 1
|
|
0.8589285549 1.0000000000
|
|
8 3 3 1 1
|
|
0.9151740812 1.0000000000
|
|
9 4 4 1 1
|
|
1.1991038252 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 8.5e-03
|
|
Ce RI_46_4_3_2_2_1_0_0_8.5e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.1412657328 1.0000000000
|
|
2 0 0 1 1
|
|
0.4919054836 1.0000000000
|
|
3 0 0 1 1
|
|
0.8053217706 1.0000000000
|
|
4 0 0 1 1
|
|
3.5445026312 1.0000000000
|
|
5 1 1 1 1
|
|
0.2934855664 1.0000000000
|
|
6 1 1 1 1
|
|
0.5570154848 1.0000000000
|
|
7 1 1 1 1
|
|
0.7780231402 1.0000000000
|
|
8 2 2 1 1
|
|
0.5437379040 1.0000000000
|
|
9 2 2 1 1
|
|
0.8880795067 1.0000000000
|
|
10 3 3 1 1
|
|
0.4956903858 1.0000000000
|
|
11 3 3 1 1
|
|
1.2082967000 1.0000000000
|
|
12 4 4 1 1
|
|
1.0138106742 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.6e-03
|
|
Ce RI_67_5_3_2_2_2_1_0_3.6e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1208624726 1.0000000000
|
|
2 0 0 1 1
|
|
0.3356090628 1.0000000000
|
|
3 0 0 1 1
|
|
0.5992395081 1.0000000000
|
|
4 0 0 1 1
|
|
1.7005875063 1.0000000000
|
|
5 0 0 1 1
|
|
6.0569152903 1.0000000000
|
|
6 1 1 1 1
|
|
0.3075796136 1.0000000000
|
|
7 1 1 1 1
|
|
0.5559989196 1.0000000000
|
|
8 1 1 1 1
|
|
0.8041024336 1.0000000000
|
|
9 2 2 1 1
|
|
0.5481969300 1.0000000000
|
|
10 2 2 1 1
|
|
0.9106306070 1.0000000000
|
|
11 3 3 1 1
|
|
0.5015566535 1.0000000000
|
|
12 3 3 1 1
|
|
1.0641498354 1.0000000000
|
|
13 4 4 1 1
|
|
0.2909016747 1.0000000000
|
|
14 4 4 1 1
|
|
1.1800935247 1.0000000000
|
|
15 5 5 1 1
|
|
0.8290722040 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.4e-03
|
|
Ce RI_79_5_3_3_3_2_1_0_1.4e-03
|
|
17
|
|
1 0 0 1 1
|
|
0.1270703902 1.0000000000
|
|
2 0 0 1 1
|
|
0.3453511015 1.0000000000
|
|
3 0 0 1 1
|
|
0.6676457388 1.0000000000
|
|
4 0 0 1 1
|
|
1.8042087894 1.0000000000
|
|
5 0 0 1 1
|
|
6.1546385098 1.0000000000
|
|
6 1 1 1 1
|
|
0.2164734545 1.0000000000
|
|
7 1 1 1 1
|
|
0.4484599116 1.0000000000
|
|
8 1 1 1 1
|
|
0.7445168130 1.0000000000
|
|
9 2 2 1 1
|
|
0.2348238798 1.0000000000
|
|
10 2 2 1 1
|
|
0.5487736321 1.0000000000
|
|
11 2 2 1 1
|
|
1.1240169244 1.0000000000
|
|
12 3 3 1 1
|
|
0.2289594827 1.0000000000
|
|
13 3 3 1 1
|
|
0.6242099165 1.0000000000
|
|
14 3 3 1 1
|
|
1.6179238217 1.0000000000
|
|
15 4 4 1 1
|
|
0.5580507188 1.0000000000
|
|
16 4 4 1 1
|
|
1.6533834605 1.0000000000
|
|
17 5 5 1 1
|
|
0.6792836380 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 7.0e-04
|
|
Ce RI_92_6_4_3_3_3_1_0_7.0e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.1203561272 1.0000000000
|
|
2 0 0 1 1
|
|
0.2736174092 1.0000000000
|
|
3 0 0 1 1
|
|
0.5410248512 1.0000000000
|
|
4 0 0 1 1
|
|
1.0575260244 1.0000000000
|
|
5 0 0 1 1
|
|
2.5586110595 1.0000000000
|
|
6 0 0 1 1
|
|
6.6517389019 1.0000000000
|
|
7 1 1 1 1
|
|
0.1944726021 1.0000000000
|
|
8 1 1 1 1
|
|
0.4800729968 1.0000000000
|
|
9 1 1 1 1
|
|
0.7248861992 1.0000000000
|
|
10 1 1 1 1
|
|
1.6562410481 1.0000000000
|
|
11 2 2 1 1
|
|
0.4183109283 1.0000000000
|
|
12 2 2 1 1
|
|
0.6493906871 1.0000000000
|
|
13 2 2 1 1
|
|
1.0598717086 1.0000000000
|
|
14 3 3 1 1
|
|
0.2805706958 1.0000000000
|
|
15 3 3 1 1
|
|
0.6348648981 1.0000000000
|
|
16 3 3 1 1
|
|
1.4197110860 1.0000000000
|
|
17 4 4 1 1
|
|
0.1475760688 1.0000000000
|
|
18 4 4 1 1
|
|
0.6618191665 1.0000000000
|
|
19 4 4 1 1
|
|
1.8090433939 1.0000000000
|
|
20 5 5 1 1
|
|
0.7703831391 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.4e-04
|
|
Ce RI_112_5_5_4_3_3_1_1_2.4e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.1201892861 1.0000000000
|
|
2 0 0 1 1
|
|
0.3898387655 1.0000000000
|
|
3 0 0 1 1
|
|
0.7111639105 1.0000000000
|
|
4 0 0 1 1
|
|
1.5161024421 1.0000000000
|
|
5 0 0 1 1
|
|
4.8844112849 1.0000000000
|
|
6 1 1 1 1
|
|
0.2349222570 1.0000000000
|
|
7 1 1 1 1
|
|
0.4988744714 1.0000000000
|
|
8 1 1 1 1
|
|
0.7654828085 1.0000000000
|
|
9 1 1 1 1
|
|
1.7898443840 1.0000000000
|
|
10 1 1 1 1
|
|
4.6066647223 1.0000000000
|
|
11 2 2 1 1
|
|
0.1823500361 1.0000000000
|
|
12 2 2 1 1
|
|
0.5528783557 1.0000000000
|
|
13 2 2 1 1
|
|
0.9613745674 1.0000000000
|
|
14 2 2 1 1
|
|
1.9443001669 1.0000000000
|
|
15 3 3 1 1
|
|
0.3399000978 1.0000000000
|
|
16 3 3 1 1
|
|
0.7752052965 1.0000000000
|
|
17 3 3 1 1
|
|
1.5685589166 1.0000000000
|
|
18 4 4 1 1
|
|
0.3027619518 1.0000000000
|
|
19 4 4 1 1
|
|
0.6767946018 1.0000000000
|
|
20 4 4 1 1
|
|
2.1193397172 1.0000000000
|
|
21 5 5 1 1
|
|
0.8115211494 1.0000000000
|
|
22 6 6 1 1
|
|
0.6670116932 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 9.9e-05
|
|
Ce RI_136_6_5_5_4_3_2_1_9.9e-05
|
|
26
|
|
1 0 0 1 1
|
|
0.1003655499 1.0000000000
|
|
2 0 0 1 1
|
|
0.2412247620 1.0000000000
|
|
3 0 0 1 1
|
|
0.4849022082 1.0000000000
|
|
4 0 0 1 1
|
|
1.0493305382 1.0000000000
|
|
5 0 0 1 1
|
|
2.6140947972 1.0000000000
|
|
6 0 0 1 1
|
|
6.7233493821 1.0000000000
|
|
7 1 1 1 1
|
|
0.1280673690 1.0000000000
|
|
8 1 1 1 1
|
|
0.3961815440 1.0000000000
|
|
9 1 1 1 1
|
|
0.8336998980 1.0000000000
|
|
10 1 1 1 1
|
|
1.6870393960 1.0000000000
|
|
11 1 1 1 1
|
|
6.4812200289 1.0000000000
|
|
12 2 2 1 1
|
|
0.1243592592 1.0000000000
|
|
13 2 2 1 1
|
|
0.3907440946 1.0000000000
|
|
14 2 2 1 1
|
|
0.6641001689 1.0000000000
|
|
15 2 2 1 1
|
|
1.4371730551 1.0000000000
|
|
16 2 2 1 1
|
|
5.1732459982 1.0000000000
|
|
17 3 3 1 1
|
|
0.1743771652 1.0000000000
|
|
18 3 3 1 1
|
|
0.5215481761 1.0000000000
|
|
19 3 3 1 1
|
|
1.0805134563 1.0000000000
|
|
20 3 3 1 1
|
|
3.0832171078 1.0000000000
|
|
21 4 4 1 1
|
|
0.2531266899 1.0000000000
|
|
22 4 4 1 1
|
|
0.7603180298 1.0000000000
|
|
23 4 4 1 1
|
|
2.1603525930 1.0000000000
|
|
24 5 5 1 1
|
|
0.6315314538 1.0000000000
|
|
25 5 5 1 1
|
|
2.3182113218 1.0000000000
|
|
26 6 6 1 1
|
|
0.9071050211 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 4.1e-05
|
|
Ce RI_146_7_5_5_4_4_2_1_4.1e-05
|
|
28
|
|
1 0 0 1 1
|
|
0.0927523162 1.0000000000
|
|
2 0 0 1 1
|
|
0.1965963411 1.0000000000
|
|
3 0 0 1 1
|
|
0.4006117481 1.0000000000
|
|
4 0 0 1 1
|
|
0.8094431425 1.0000000000
|
|
5 0 0 1 1
|
|
1.6751054542 1.0000000000
|
|
6 0 0 1 1
|
|
3.4827083091 1.0000000000
|
|
7 0 0 1 1
|
|
7.2044271503 1.0000000000
|
|
8 1 1 1 1
|
|
0.1235969611 1.0000000000
|
|
9 1 1 1 1
|
|
0.3723502366 1.0000000000
|
|
10 1 1 1 1
|
|
0.6953243226 1.0000000000
|
|
11 1 1 1 1
|
|
1.5207770886 1.0000000000
|
|
12 1 1 1 1
|
|
5.1821609291 1.0000000000
|
|
13 2 2 1 1
|
|
0.1168446282 1.0000000000
|
|
14 2 2 1 1
|
|
0.3710011548 1.0000000000
|
|
15 2 2 1 1
|
|
0.7623231642 1.0000000000
|
|
16 2 2 1 1
|
|
1.5651360435 1.0000000000
|
|
17 2 2 1 1
|
|
5.1609466310 1.0000000000
|
|
18 3 3 1 1
|
|
0.1810025501 1.0000000000
|
|
19 3 3 1 1
|
|
0.4113667540 1.0000000000
|
|
20 3 3 1 1
|
|
0.9057401638 1.0000000000
|
|
21 3 3 1 1
|
|
2.3699019415 1.0000000000
|
|
22 4 4 1 1
|
|
0.1550633524 1.0000000000
|
|
23 4 4 1 1
|
|
0.4629303207 1.0000000000
|
|
24 4 4 1 1
|
|
1.0691511394 1.0000000000
|
|
25 4 4 1 1
|
|
2.2526179339 1.0000000000
|
|
26 5 5 1 1
|
|
0.4046467313 1.0000000000
|
|
27 5 5 1 1
|
|
1.0603304595 1.0000000000
|
|
28 6 6 1 1
|
|
0.5704349242 1.0000000000
|
|
|
|
# RI basis set for Ce, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 7.6e-06
|
|
Ce RI_156_6_5_5_4_4_3_1_7.6e-06
|
|
28
|
|
1 0 0 1 1
|
|
0.0879127961 1.0000000000
|
|
2 0 0 1 1
|
|
0.2552097441 1.0000000000
|
|
3 0 0 1 1
|
|
0.6756744232 1.0000000000
|
|
4 0 0 1 1
|
|
1.0600912014 1.0000000000
|
|
5 0 0 1 1
|
|
2.3056564960 1.0000000000
|
|
6 0 0 1 1
|
|
6.0444370401 1.0000000000
|
|
7 1 1 1 1
|
|
0.1198560052 1.0000000000
|
|
8 1 1 1 1
|
|
0.3953646342 1.0000000000
|
|
9 1 1 1 1
|
|
0.8057052758 1.0000000000
|
|
10 1 1 1 1
|
|
1.4671635767 1.0000000000
|
|
11 1 1 1 1
|
|
3.5292900615 1.0000000000
|
|
12 2 2 1 1
|
|
0.1275675673 1.0000000000
|
|
13 2 2 1 1
|
|
0.3906851515 1.0000000000
|
|
14 2 2 1 1
|
|
0.8157267506 1.0000000000
|
|
15 2 2 1 1
|
|
1.5904803287 1.0000000000
|
|
16 2 2 1 1
|
|
3.7354858813 1.0000000000
|
|
17 3 3 1 1
|
|
0.1653284071 1.0000000000
|
|
18 3 3 1 1
|
|
0.5176638128 1.0000000000
|
|
19 3 3 1 1
|
|
1.0885320631 1.0000000000
|
|
20 3 3 1 1
|
|
2.1890035524 1.0000000000
|
|
21 4 4 1 1
|
|
0.1691639481 1.0000000000
|
|
22 4 4 1 1
|
|
0.4604071432 1.0000000000
|
|
23 4 4 1 1
|
|
1.0445691935 1.0000000000
|
|
24 4 4 1 1
|
|
2.1993993583 1.0000000000
|
|
25 5 5 1 1
|
|
0.2065275561 1.0000000000
|
|
26 5 5 1 1
|
|
0.6386263084 1.0000000000
|
|
27 5 5 1 1
|
|
1.4573366209 1.0000000000
|
|
28 6 6 1 1
|
|
0.5819327746 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.4e-02
|
|
Pr RI_34_2_2_2_1_1_0_0_2.4e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.1221787616 1.0000000000
|
|
2 0 0 1 1
|
|
0.7902413440 1.0000000000
|
|
3 1 1 1 1
|
|
0.3614380704 1.0000000000
|
|
4 1 1 1 1
|
|
0.6407725768 1.0000000000
|
|
5 2 2 1 1
|
|
0.5653389261 1.0000000000
|
|
6 2 2 1 1
|
|
0.9236610448 1.0000000000
|
|
7 3 3 1 1
|
|
1.0064429304 1.0000000000
|
|
8 4 4 1 1
|
|
0.7711346616 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
Pr RI_44_2_3_2_2_1_0_0_1.1e-02
|
|
10
|
|
1 0 0 1 1
|
|
0.2122042466 1.0000000000
|
|
2 0 0 1 1
|
|
0.7396303610 1.0000000000
|
|
3 1 1 1 1
|
|
0.2325636937 1.0000000000
|
|
4 1 1 1 1
|
|
0.5050391517 1.0000000000
|
|
5 1 1 1 1
|
|
1.0479704251 1.0000000000
|
|
6 2 2 1 1
|
|
0.5925136274 1.0000000000
|
|
7 2 2 1 1
|
|
1.0087181529 1.0000000000
|
|
8 3 3 1 1
|
|
0.3864581312 1.0000000000
|
|
9 3 3 1 1
|
|
1.3874583421 1.0000000000
|
|
10 4 4 1 1
|
|
1.0713192289 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 5.3e-03
|
|
Pr RI_56_3_3_2_2_1_1_0_5.3e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.2629565253 1.0000000000
|
|
2 0 0 1 1
|
|
0.4925234197 1.0000000000
|
|
3 0 0 1 1
|
|
0.7838371641 1.0000000000
|
|
4 1 1 1 1
|
|
0.2944055976 1.0000000000
|
|
5 1 1 1 1
|
|
0.5725806432 1.0000000000
|
|
6 1 1 1 1
|
|
0.7913762979 1.0000000000
|
|
7 2 2 1 1
|
|
0.6093019326 1.0000000000
|
|
8 2 2 1 1
|
|
1.0740825076 1.0000000000
|
|
9 3 3 1 1
|
|
0.5117138075 1.0000000000
|
|
10 3 3 1 1
|
|
1.3822711060 1.0000000000
|
|
11 4 4 1 1
|
|
1.1004042496 1.0000000000
|
|
12 5 5 1 1
|
|
0.6836122550 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.5e-03
|
|
Pr RI_78_3_3_2_2_2_1_1_2.5e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1935801846 1.0000000000
|
|
2 0 0 1 1
|
|
0.6317546769 1.0000000000
|
|
3 0 0 1 1
|
|
2.1911937908 1.0000000000
|
|
4 1 1 1 1
|
|
0.2653049607 1.0000000000
|
|
5 1 1 1 1
|
|
0.5676622432 1.0000000000
|
|
6 1 1 1 1
|
|
0.7431422078 1.0000000000
|
|
7 2 2 1 1
|
|
0.2425130357 1.0000000000
|
|
8 2 2 1 1
|
|
1.1711408575 1.0000000000
|
|
9 3 3 1 1
|
|
0.4452470485 1.0000000000
|
|
10 3 3 1 1
|
|
1.3243985900 1.0000000000
|
|
11 4 4 1 1
|
|
0.2881637728 1.0000000000
|
|
12 4 4 1 1
|
|
1.6910005121 1.0000000000
|
|
13 5 5 1 1
|
|
0.8133538505 1.0000000000
|
|
14 6 6 1 1
|
|
1.0886400718 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 9.8e-04
|
|
Pr RI_86_6_5_3_3_2_1_0_9.8e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.0990164465 1.0000000000
|
|
2 0 0 1 1
|
|
0.2366949834 1.0000000000
|
|
3 0 0 1 1
|
|
0.5433296675 1.0000000000
|
|
4 0 0 1 1
|
|
1.1875690254 1.0000000000
|
|
5 0 0 1 1
|
|
2.8798979853 1.0000000000
|
|
6 0 0 1 1
|
|
7.2146968030 1.0000000000
|
|
7 1 1 1 1
|
|
0.1227261077 1.0000000000
|
|
8 1 1 1 1
|
|
0.3706436404 1.0000000000
|
|
9 1 1 1 1
|
|
0.5299635949 1.0000000000
|
|
10 1 1 1 1
|
|
1.4601476535 1.0000000000
|
|
11 1 1 1 1
|
|
5.1263112310 1.0000000000
|
|
12 2 2 1 1
|
|
0.2837767081 1.0000000000
|
|
13 2 2 1 1
|
|
0.5745643065 1.0000000000
|
|
14 2 2 1 1
|
|
1.1851649904 1.0000000000
|
|
15 3 3 1 1
|
|
0.2461479627 1.0000000000
|
|
16 3 3 1 1
|
|
0.6603016073 1.0000000000
|
|
17 3 3 1 1
|
|
1.5082367213 1.0000000000
|
|
18 4 4 1 1
|
|
0.6174555117 1.0000000000
|
|
19 4 4 1 1
|
|
1.8211808669 1.0000000000
|
|
20 5 5 1 1
|
|
0.8555117061 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.6e-04
|
|
Pr RI_109_5_4_4_3_3_1_1_3.6e-04
|
|
21
|
|
1 0 0 1 1
|
|
0.1142584838 1.0000000000
|
|
2 0 0 1 1
|
|
0.3635013552 1.0000000000
|
|
3 0 0 1 1
|
|
0.8562392999 1.0000000000
|
|
4 0 0 1 1
|
|
1.8165698638 1.0000000000
|
|
5 0 0 1 1
|
|
5.8203351621 1.0000000000
|
|
6 1 1 1 1
|
|
0.1821835236 1.0000000000
|
|
7 1 1 1 1
|
|
0.5342788927 1.0000000000
|
|
8 1 1 1 1
|
|
0.8436391697 1.0000000000
|
|
9 1 1 1 1
|
|
1.9320694340 1.0000000000
|
|
10 2 2 1 1
|
|
0.1730883283 1.0000000000
|
|
11 2 2 1 1
|
|
0.5276057010 1.0000000000
|
|
12 2 2 1 1
|
|
1.3334932575 1.0000000000
|
|
13 2 2 1 1
|
|
2.5111476102 1.0000000000
|
|
14 3 3 1 1
|
|
0.2580920807 1.0000000000
|
|
15 3 3 1 1
|
|
0.6837554526 1.0000000000
|
|
16 3 3 1 1
|
|
1.7050228174 1.0000000000
|
|
17 4 4 1 1
|
|
0.2380996004 1.0000000000
|
|
18 4 4 1 1
|
|
0.7421477883 1.0000000000
|
|
19 4 4 1 1
|
|
2.4883745552 1.0000000000
|
|
20 5 5 1 1
|
|
0.8560948361 1.0000000000
|
|
21 6 6 1 1
|
|
0.8165492739 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.1e-04
|
|
Pr RI_130_5_5_4_4_3_2_1_1.1e-04
|
|
24
|
|
1 0 0 1 1
|
|
0.1258836148 1.0000000000
|
|
2 0 0 1 1
|
|
0.3576654469 1.0000000000
|
|
3 0 0 1 1
|
|
0.6785577860 1.0000000000
|
|
4 0 0 1 1
|
|
1.5007106162 1.0000000000
|
|
5 0 0 1 1
|
|
4.6064006946 1.0000000000
|
|
6 1 1 1 1
|
|
0.1266842466 1.0000000000
|
|
7 1 1 1 1
|
|
0.3864960493 1.0000000000
|
|
8 1 1 1 1
|
|
0.6411968477 1.0000000000
|
|
9 1 1 1 1
|
|
1.4706960853 1.0000000000
|
|
10 1 1 1 1
|
|
5.2580113163 1.0000000000
|
|
11 2 2 1 1
|
|
0.2134481286 1.0000000000
|
|
12 2 2 1 1
|
|
0.4369628352 1.0000000000
|
|
13 2 2 1 1
|
|
0.7737495118 1.0000000000
|
|
14 2 2 1 1
|
|
1.3416623411 1.0000000000
|
|
15 3 3 1 1
|
|
0.1965514183 1.0000000000
|
|
16 3 3 1 1
|
|
0.5395444085 1.0000000000
|
|
17 3 3 1 1
|
|
0.8867634852 1.0000000000
|
|
18 3 3 1 1
|
|
2.4951717757 1.0000000000
|
|
19 4 4 1 1
|
|
0.2355482922 1.0000000000
|
|
20 4 4 1 1
|
|
0.7487523406 1.0000000000
|
|
21 4 4 1 1
|
|
2.3553583521 1.0000000000
|
|
22 5 5 1 1
|
|
0.4581731131 1.0000000000
|
|
23 5 5 1 1
|
|
1.1453054459 1.0000000000
|
|
24 6 6 1 1
|
|
0.7050243503 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 5.1e-05
|
|
Pr RI_131_6_5_4_4_3_2_1_5.1e-05
|
|
25
|
|
1 0 0 1 1
|
|
0.1207352280 1.0000000000
|
|
2 0 0 1 1
|
|
0.2782394646 1.0000000000
|
|
3 0 0 1 1
|
|
0.4815844336 1.0000000000
|
|
4 0 0 1 1
|
|
1.0451606359 1.0000000000
|
|
5 0 0 1 1
|
|
2.5003650870 1.0000000000
|
|
6 0 0 1 1
|
|
6.3221304327 1.0000000000
|
|
7 1 1 1 1
|
|
0.1300636697 1.0000000000
|
|
8 1 1 1 1
|
|
0.3839238714 1.0000000000
|
|
9 1 1 1 1
|
|
0.8475358052 1.0000000000
|
|
10 1 1 1 1
|
|
1.4488326922 1.0000000000
|
|
11 1 1 1 1
|
|
4.7961825109 1.0000000000
|
|
12 2 2 1 1
|
|
0.2293619696 1.0000000000
|
|
13 2 2 1 1
|
|
0.3611330717 1.0000000000
|
|
14 2 2 1 1
|
|
0.7487875935 1.0000000000
|
|
15 2 2 1 1
|
|
1.3044746579 1.0000000000
|
|
16 3 3 1 1
|
|
0.1950090328 1.0000000000
|
|
17 3 3 1 1
|
|
0.5302683265 1.0000000000
|
|
18 3 3 1 1
|
|
0.9801774160 1.0000000000
|
|
19 3 3 1 1
|
|
2.2858494002 1.0000000000
|
|
20 4 4 1 1
|
|
0.4347974026 1.0000000000
|
|
21 4 4 1 1
|
|
0.7899402950 1.0000000000
|
|
22 4 4 1 1
|
|
2.3968208297 1.0000000000
|
|
23 5 5 1 1
|
|
0.5992283104 1.0000000000
|
|
24 5 5 1 1
|
|
1.4734727122 1.0000000000
|
|
25 6 6 1 1
|
|
0.5591243650 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.5e-05
|
|
Pr RI_146_7_5_5_4_4_2_1_2.5e-05
|
|
28
|
|
1 0 0 1 1
|
|
0.0858735020 1.0000000000
|
|
2 0 0 1 1
|
|
0.2240531009 1.0000000000
|
|
3 0 0 1 1
|
|
0.4769119381 1.0000000000
|
|
4 0 0 1 1
|
|
0.7716841514 1.0000000000
|
|
5 0 0 1 1
|
|
1.4925464571 1.0000000000
|
|
6 0 0 1 1
|
|
3.2401412841 1.0000000000
|
|
7 0 0 1 1
|
|
7.0574265092 1.0000000000
|
|
8 1 1 1 1
|
|
0.1475978237 1.0000000000
|
|
9 1 1 1 1
|
|
0.3437594815 1.0000000000
|
|
10 1 1 1 1
|
|
0.8494306495 1.0000000000
|
|
11 1 1 1 1
|
|
1.4798781306 1.0000000000
|
|
12 1 1 1 1
|
|
3.5429638594 1.0000000000
|
|
13 2 2 1 1
|
|
0.1342517943 1.0000000000
|
|
14 2 2 1 1
|
|
0.3433483283 1.0000000000
|
|
15 2 2 1 1
|
|
0.7772238209 1.0000000000
|
|
16 2 2 1 1
|
|
1.5768762641 1.0000000000
|
|
17 2 2 1 1
|
|
3.5874652027 1.0000000000
|
|
18 3 3 1 1
|
|
0.1928975725 1.0000000000
|
|
19 3 3 1 1
|
|
0.4546439345 1.0000000000
|
|
20 3 3 1 1
|
|
1.0434355874 1.0000000000
|
|
21 3 3 1 1
|
|
2.2622742809 1.0000000000
|
|
22 4 4 1 1
|
|
0.1780134530 1.0000000000
|
|
23 4 4 1 1
|
|
0.4408670466 1.0000000000
|
|
24 4 4 1 1
|
|
1.0161022310 1.0000000000
|
|
25 4 4 1 1
|
|
2.4787046458 1.0000000000
|
|
26 5 5 1 1
|
|
0.5548903140 1.0000000000
|
|
27 5 5 1 1
|
|
1.5470345610 1.0000000000
|
|
28 6 6 1 1
|
|
0.5545086153 1.0000000000
|
|
|
|
# RI basis set for Pr, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.1e-05
|
|
Pr RI_157_7_5_5_4_4_3_1_1.1e-05
|
|
29
|
|
1 0 0 1 1
|
|
0.0898801464 1.0000000000
|
|
2 0 0 1 1
|
|
0.1927196385 1.0000000000
|
|
3 0 0 1 1
|
|
0.4007730098 1.0000000000
|
|
4 0 0 1 1
|
|
0.8212107853 1.0000000000
|
|
5 0 0 1 1
|
|
1.6877845880 1.0000000000
|
|
6 0 0 1 1
|
|
3.5287692490 1.0000000000
|
|
7 0 0 1 1
|
|
7.4254462809 1.0000000000
|
|
8 1 1 1 1
|
|
0.1098288236 1.0000000000
|
|
9 1 1 1 1
|
|
0.3795987001 1.0000000000
|
|
10 1 1 1 1
|
|
0.8317047414 1.0000000000
|
|
11 1 1 1 1
|
|
1.5398840447 1.0000000000
|
|
12 1 1 1 1
|
|
5.3509661415 1.0000000000
|
|
13 2 2 1 1
|
|
0.1135439576 1.0000000000
|
|
14 2 2 1 1
|
|
0.3472748855 1.0000000000
|
|
15 2 2 1 1
|
|
0.7243999540 1.0000000000
|
|
16 2 2 1 1
|
|
1.5192447333 1.0000000000
|
|
17 2 2 1 1
|
|
4.4931520953 1.0000000000
|
|
18 3 3 1 1
|
|
0.1463489370 1.0000000000
|
|
19 3 3 1 1
|
|
0.4960970546 1.0000000000
|
|
20 3 3 1 1
|
|
1.1456977686 1.0000000000
|
|
21 3 3 1 1
|
|
2.3240409365 1.0000000000
|
|
22 4 4 1 1
|
|
0.1547248523 1.0000000000
|
|
23 4 4 1 1
|
|
0.5002184081 1.0000000000
|
|
24 4 4 1 1
|
|
0.9761455902 1.0000000000
|
|
25 4 4 1 1
|
|
2.6265522657 1.0000000000
|
|
26 5 5 1 1
|
|
0.1860692058 1.0000000000
|
|
27 5 5 1 1
|
|
0.6223884638 1.0000000000
|
|
28 5 5 1 1
|
|
1.6003220993 1.0000000000
|
|
29 6 6 1 1
|
|
0.5761621962 1.0000000000
|
|
|
|
# RI basis set for Nd, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 2.4e-02
|
|
Nd RI_32_2_2_2_2_0_0_0_2.4e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.3865120618 1.0000000000
|
|
2 0 0 1 1
|
|
0.7128163986 1.0000000000
|
|
3 1 1 1 1
|
|
0.3968494012 1.0000000000
|
|
4 1 1 1 1
|
|
0.7267087132 1.0000000000
|
|
5 2 2 1 1
|
|
0.6024215602 1.0000000000
|
|
6 2 2 1 1
|
|
1.1702430654 1.0000000000
|
|
7 3 3 1 1
|
|
0.6435150550 1.0000000000
|
|
8 3 3 1 1
|
|
1.5656641566 1.0000000000
|
|
|
|
# RI basis set for Nd, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.2e-02
|
|
Nd RI_42_3_2_2_2_1_0_0_1.2e-02
|
|
10
|
|
1 0 0 1 1
|
|
0.2321524073 1.0000000000
|
|
2 0 0 1 1
|
|
0.4930525450 1.0000000000
|
|
3 0 0 1 1
|
|
1.1032708867 1.0000000000
|
|
4 1 1 1 1
|
|
0.4442055975 1.0000000000
|
|
5 1 1 1 1
|
|
0.6644952606 1.0000000000
|
|
6 2 2 1 1
|
|
0.6150660903 1.0000000000
|
|
7 2 2 1 1
|
|
1.0023041879 1.0000000000
|
|
8 3 3 1 1
|
|
0.5731515282 1.0000000000
|
|
9 3 3 1 1
|
|
1.4525851560 1.0000000000
|
|
10 4 4 1 1
|
|
0.9558986579 1.0000000000
|
|
|
|
# RI basis set for Nd, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 5.6e-03
|
|
Nd RI_57_6_3_2_2_2_0_0_5.6e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.0979473372 1.0000000000
|
|
2 0 0 1 1
|
|
0.2486097130 1.0000000000
|
|
3 0 0 1 1
|
|
0.5262397543 1.0000000000
|
|
4 0 0 1 1
|
|
1.0605794600 1.0000000000
|
|
5 0 0 1 1
|
|
3.0047595650 1.0000000000
|
|
6 0 0 1 1
|
|
8.2870955092 1.0000000000
|
|
7 1 1 1 1
|
|
0.2333714874 1.0000000000
|
|
8 1 1 1 1
|
|
0.6937983448 1.0000000000
|
|
9 1 1 1 1
|
|
1.1091909011 1.0000000000
|
|
10 2 2 1 1
|
|
0.7421531988 1.0000000000
|
|
11 2 2 1 1
|
|
1.1446338360 1.0000000000
|
|
12 3 3 1 1
|
|
0.5892586251 1.0000000000
|
|
13 3 3 1 1
|
|
1.5142236469 1.0000000000
|
|
14 4 4 1 1
|
|
0.8513156285 1.0000000000
|
|
15 4 4 1 1
|
|
1.9422268148 1.0000000000
|
|
|
|
# RI basis set for Nd, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 2.2e-03
|
|
Nd RI_78_4_3_3_3_2_1_0_2.2e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.1331871610 1.0000000000
|
|
2 0 0 1 1
|
|
0.4870009215 1.0000000000
|
|
3 0 0 1 1
|
|
0.9411533821 1.0000000000
|
|
4 0 0 1 1
|
|
4.9044429164 1.0000000000
|
|
5 1 1 1 1
|
|
0.1923136556 1.0000000000
|
|
6 1 1 1 1
|
|
0.5244913138 1.0000000000
|
|
7 1 1 1 1
|
|
0.9781053906 1.0000000000
|
|
8 2 2 1 1
|
|
0.1813431900 1.0000000000
|
|
9 2 2 1 1
|
|
0.5449600496 1.0000000000
|
|
10 2 2 1 1
|
|
1.4133086080 1.0000000000
|
|
11 3 3 1 1
|
|
0.2247983509 1.0000000000
|
|
12 3 3 1 1
|
|
0.7111775928 1.0000000000
|
|
13 3 3 1 1
|
|
2.0186173635 1.0000000000
|
|
14 4 4 1 1
|
|
0.7629196123 1.0000000000
|
|
15 4 4 1 1
|
|
2.4169673927 1.0000000000
|
|
16 5 5 1 1
|
|
0.9008797426 1.0000000000
|
|
|
|
# RI basis set for Nd, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Nd RI_106_6_5_3_3_3_2_0_1.1e-03
|
|
22
|
|
1 0 0 1 1
|
|
0.1028220226 1.0000000000
|
|
2 0 0 1 1
|
|
0.2575344680 1.0000000000
|
|
3 0 0 1 1
|
|
0.5182733133 1.0000000000
|
|
4 0 0 1 1
|
|
1.0287661106 1.0000000000
|
|
5 0 0 1 1
|
|
3.0172307206 1.0000000000
|
|
6 0 0 1 1
|
|
8.5343486483 1.0000000000
|
|
7 1 1 1 1
|
|
0.1156078755 1.0000000000
|
|
8 1 1 1 1
|
|
0.3479327047 1.0000000000
|
|
9 1 1 1 1
|
|
0.5992055669 1.0000000000
|
|
10 1 1 1 1
|
|
1.5116517917 1.0000000000
|
|
11 1 1 1 1
|
|
5.4335233191 1.0000000000
|
|
12 2 2 1 1
|
|
0.2905845035 1.0000000000
|
|
13 2 2 1 1
|
|
0.6644557378 1.0000000000
|
|
14 2 2 1 1
|
|
1.3599552381 1.0000000000
|
|
15 3 3 1 1
|
|
0.2365010911 1.0000000000
|
|
16 3 3 1 1
|
|
0.8549456728 1.0000000000
|
|
17 3 3 1 1
|
|
2.1103143365 1.0000000000
|
|
18 4 4 1 1
|
|
0.1537665347 1.0000000000
|
|
19 4 4 1 1
|
|
0.7400289324 1.0000000000
|
|
20 4 4 1 1
|
|
2.3651405249 1.0000000000
|
|
21 5 5 1 1
|
|
0.2612580316 1.0000000000
|
|
22 5 5 1 1
|
|
1.0359880863 1.0000000000
|
|
|
|
# RI basis set for Nd, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 5.3e-04
|
|
Nd RI_120_5_4_4_3_3_2_1_5.3e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.1277661839 1.0000000000
|
|
2 0 0 1 1
|
|
0.3927391047 1.0000000000
|
|
3 0 0 1 1
|
|
0.6480946257 1.0000000000
|
|
4 0 0 1 1
|
|
1.4792191478 1.0000000000
|
|
5 0 0 1 1
|
|
4.7469708456 1.0000000000
|
|
6 1 1 1 1
|
|
0.1801410078 1.0000000000
|
|
7 1 1 1 1
|
|
0.7131880454 1.0000000000
|
|
8 1 1 1 1
|
|
0.9487368290 1.0000000000
|
|
9 1 1 1 1
|
|
3.8028018704 1.0000000000
|
|
10 2 2 1 1
|
|
0.2285761421 1.0000000000
|
|
11 2 2 1 1
|
|
0.4981529822 1.0000000000
|
|
12 2 2 1 1
|
|
0.9951179692 1.0000000000
|
|
13 2 2 1 1
|
|
2.0575104001 1.0000000000
|
|
14 3 3 1 1
|
|
0.2985954685 1.0000000000
|
|
15 3 3 1 1
|
|
0.9087823778 1.0000000000
|
|
16 3 3 1 1
|
|
2.0749022882 1.0000000000
|
|
17 4 4 1 1
|
|
0.3304969746 1.0000000000
|
|
18 4 4 1 1
|
|
0.9211126211 1.0000000000
|
|
19 4 4 1 1
|
|
3.6229417440 1.0000000000
|
|
20 5 5 1 1
|
|
0.4270371145 1.0000000000
|
|
21 5 5 1 1
|
|
1.3556856173 1.0000000000
|
|
22 6 6 1 1
|
|
4.9652499205 1.0000000000
|
|
|
|
# RI basis set for Pm, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.5e-02
|
|
Pm RI_40_1_2_2_2_1_0_0_1.5e-02
|
|
8
|
|
1 0 0 1 1
|
|
1.1946637553 1.0000000000
|
|
2 1 1 1 1
|
|
0.4623025116 1.0000000000
|
|
3 1 1 1 1
|
|
0.9781707646 1.0000000000
|
|
4 2 2 1 1
|
|
0.6820410861 1.0000000000
|
|
5 2 2 1 1
|
|
1.5669468404 1.0000000000
|
|
6 3 3 1 1
|
|
0.5780146127 1.0000000000
|
|
7 3 3 1 1
|
|
1.7212160895 1.0000000000
|
|
8 4 4 1 1
|
|
0.9509342847 1.0000000000
|
|
|
|
# RI basis set for Pm, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 6.8e-03
|
|
Pm RI_65_2_2_2_2_1_1_1_6.8e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.1623504211 1.0000000000
|
|
2 0 0 1 1
|
|
1.7088975464 1.0000000000
|
|
3 1 1 1 1
|
|
0.2529424251 1.0000000000
|
|
4 1 1 1 1
|
|
1.1638892800 1.0000000000
|
|
5 2 2 1 1
|
|
0.1622952530 1.0000000000
|
|
6 2 2 1 1
|
|
2.2498118809 1.0000000000
|
|
7 3 3 1 1
|
|
0.4665851696 1.0000000000
|
|
8 3 3 1 1
|
|
1.7118117351 1.0000000000
|
|
9 4 4 1 1
|
|
3.5255572216 1.0000000000
|
|
10 5 5 1 1
|
|
1.2389024240 1.0000000000
|
|
11 6 6 1 1
|
|
0.9738425137 1.0000000000
|
|
|
|
# RI basis set for Pm, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.1e-03
|
|
Pm RI_80_3_4_3_3_2_1_0_2.1e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.1623513109 1.0000000000
|
|
2 0 0 1 1
|
|
1.5006327984 1.0000000000
|
|
3 0 0 1 1
|
|
2.8854670121 1.0000000000
|
|
4 1 1 1 1
|
|
0.1391128724 1.0000000000
|
|
5 1 1 1 1
|
|
0.6206694517 1.0000000000
|
|
6 1 1 1 1
|
|
1.3106218638 1.0000000000
|
|
7 1 1 1 1
|
|
4.1910278958 1.0000000000
|
|
8 2 2 1 1
|
|
0.2107924626 1.0000000000
|
|
9 2 2 1 1
|
|
0.8707045749 1.0000000000
|
|
10 2 2 1 1
|
|
2.0739859382 1.0000000000
|
|
11 3 3 1 1
|
|
0.2108807861 1.0000000000
|
|
12 3 3 1 1
|
|
0.8268457474 1.0000000000
|
|
13 3 3 1 1
|
|
2.0187533619 1.0000000000
|
|
14 4 4 1 1
|
|
1.0531531876 1.0000000000
|
|
15 4 4 1 1
|
|
3.3535349892 1.0000000000
|
|
16 5 5 1 1
|
|
1.9998058982 1.0000000000
|
|
|
|
# RI basis set for Pm, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 8.0e-04
|
|
Pm RI_95_5_4_3_3_2_1_1_8.0e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1000785754 1.0000000000
|
|
2 0 0 1 1
|
|
0.3087487844 1.0000000000
|
|
3 0 0 1 1
|
|
0.9405161346 1.0000000000
|
|
4 0 0 1 1
|
|
2.8495807255 1.0000000000
|
|
5 0 0 1 1
|
|
8.5028138233 1.0000000000
|
|
6 1 1 1 1
|
|
0.1753471693 1.0000000000
|
|
7 1 1 1 1
|
|
0.6688556720 1.0000000000
|
|
8 1 1 1 1
|
|
1.2820743709 1.0000000000
|
|
9 1 1 1 1
|
|
4.9612520894 1.0000000000
|
|
10 2 2 1 1
|
|
0.1673849628 1.0000000000
|
|
11 2 2 1 1
|
|
0.7744474415 1.0000000000
|
|
12 2 2 1 1
|
|
2.2718682873 1.0000000000
|
|
13 3 3 1 1
|
|
0.1901067684 1.0000000000
|
|
14 3 3 1 1
|
|
0.8268312330 1.0000000000
|
|
15 3 3 1 1
|
|
2.2446290334 1.0000000000
|
|
16 4 4 1 1
|
|
0.9084142000 1.0000000000
|
|
17 4 4 1 1
|
|
3.4943879717 1.0000000000
|
|
18 5 5 1 1
|
|
1.2302706591 1.0000000000
|
|
19 6 6 1 1
|
|
6.4263172031 1.0000000000
|
|
|
|
# RI basis set for Pm, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 3.4e-04
|
|
Pm RI_115_4_4_4_4_3_1_1_3.4e-04
|
|
21
|
|
1 0 0 1 1
|
|
0.1205150127 1.0000000000
|
|
2 0 0 1 1
|
|
0.5444850308 1.0000000000
|
|
3 0 0 1 1
|
|
1.0784746669 1.0000000000
|
|
4 0 0 1 1
|
|
5.2334328773 1.0000000000
|
|
5 1 1 1 1
|
|
0.2217764142 1.0000000000
|
|
6 1 1 1 1
|
|
0.4651706609 1.0000000000
|
|
7 1 1 1 1
|
|
0.9416366872 1.0000000000
|
|
8 1 1 1 1
|
|
1.8553438004 1.0000000000
|
|
9 2 2 1 1
|
|
0.1518370659 1.0000000000
|
|
10 2 2 1 1
|
|
0.5422732075 1.0000000000
|
|
11 2 2 1 1
|
|
1.4177367701 1.0000000000
|
|
12 2 2 1 1
|
|
2.2622719788 1.0000000000
|
|
13 3 3 1 1
|
|
0.1351353893 1.0000000000
|
|
14 3 3 1 1
|
|
0.4984390760 1.0000000000
|
|
15 3 3 1 1
|
|
1.1960888687 1.0000000000
|
|
16 3 3 1 1
|
|
3.4325963717 1.0000000000
|
|
17 4 4 1 1
|
|
0.1114473676 1.0000000000
|
|
18 4 4 1 1
|
|
0.8778268424 1.0000000000
|
|
19 4 4 1 1
|
|
4.0636154700 1.0000000000
|
|
20 5 5 1 1
|
|
1.6694770870 1.0000000000
|
|
21 6 6 1 1
|
|
5.3168220287 1.0000000000
|
|
|
|
# RI basis set for Pm, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.2e-04
|
|
Pm RI_140_6_5_5_3_3_3_1_1.2e-04
|
|
26
|
|
1 0 0 1 1
|
|
0.0973218880 1.0000000000
|
|
2 0 0 1 1
|
|
0.2410216000 1.0000000000
|
|
3 0 0 1 1
|
|
0.5839917358 1.0000000000
|
|
4 0 0 1 1
|
|
1.4570628458 1.0000000000
|
|
5 0 0 1 1
|
|
3.4116108529 1.0000000000
|
|
6 0 0 1 1
|
|
8.1700544509 1.0000000000
|
|
7 1 1 1 1
|
|
0.1105385094 1.0000000000
|
|
8 1 1 1 1
|
|
0.3680217097 1.0000000000
|
|
9 1 1 1 1
|
|
0.8388189141 1.0000000000
|
|
10 1 1 1 1
|
|
1.6381443912 1.0000000000
|
|
11 1 1 1 1
|
|
5.4508101197 1.0000000000
|
|
12 2 2 1 1
|
|
0.1106407478 1.0000000000
|
|
13 2 2 1 1
|
|
0.3954415516 1.0000000000
|
|
14 2 2 1 1
|
|
0.8788303966 1.0000000000
|
|
15 2 2 1 1
|
|
3.1141500248 1.0000000000
|
|
16 2 2 1 1
|
|
5.6067792584 1.0000000000
|
|
17 3 3 1 1
|
|
0.3607062039 1.0000000000
|
|
18 3 3 1 1
|
|
1.0950104192 1.0000000000
|
|
19 3 3 1 1
|
|
2.2786889104 1.0000000000
|
|
20 4 4 1 1
|
|
0.1131873941 1.0000000000
|
|
21 4 4 1 1
|
|
0.9370957304 1.0000000000
|
|
22 4 4 1 1
|
|
3.8587532520 1.0000000000
|
|
23 5 5 1 1
|
|
0.1228885449 1.0000000000
|
|
24 5 5 1 1
|
|
0.7351553143 1.0000000000
|
|
25 5 5 1 1
|
|
3.0767697741 1.0000000000
|
|
26 6 6 1 1
|
|
5.3306103591 1.0000000000
|
|
|
|
# RI basis set for Sm, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 9.9e-03
|
|
Sm RI_40_1_2_2_2_1_0_0_9.9e-03
|
|
8
|
|
1 0 0 1 1
|
|
1.0285486169 1.0000000000
|
|
2 1 1 1 1
|
|
0.4433505978 1.0000000000
|
|
3 1 1 1 1
|
|
0.8261655063 1.0000000000
|
|
4 2 2 1 1
|
|
0.6573002804 1.0000000000
|
|
5 2 2 1 1
|
|
1.0311454430 1.0000000000
|
|
6 3 3 1 1
|
|
0.6283573327 1.0000000000
|
|
7 3 3 1 1
|
|
1.5857277848 1.0000000000
|
|
8 4 4 1 1
|
|
0.6517772269 1.0000000000
|
|
|
|
# RI basis set for Sm, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 4.8e-03
|
|
Sm RI_65_4_4_3_2_1_1_0_4.8e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1491419402 1.0000000000
|
|
2 0 0 1 1
|
|
0.5352511880 1.0000000000
|
|
3 0 0 1 1
|
|
2.9833177129 1.0000000000
|
|
4 0 0 1 1
|
|
13.1795864246 1.0000000000
|
|
5 1 1 1 1
|
|
0.1323183124 1.0000000000
|
|
6 1 1 1 1
|
|
0.5247579444 1.0000000000
|
|
7 1 1 1 1
|
|
0.8454953079 1.0000000000
|
|
8 1 1 1 1
|
|
2.4890165920 1.0000000000
|
|
9 2 2 1 1
|
|
0.3150211158 1.0000000000
|
|
10 2 2 1 1
|
|
0.5754775505 1.0000000000
|
|
11 2 2 1 1
|
|
1.0274847878 1.0000000000
|
|
12 3 3 1 1
|
|
0.7624338376 1.0000000000
|
|
13 3 3 1 1
|
|
1.4577474658 1.0000000000
|
|
14 4 4 1 1
|
|
0.8286692600 1.0000000000
|
|
15 5 5 1 1
|
|
1.6351690312 1.0000000000
|
|
|
|
# RI basis set for Sm, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 2.1e-03
|
|
Sm RI_75_5_2_2_2_2_2_0_2.1e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1164621298 1.0000000000
|
|
2 0 0 1 1
|
|
0.3463496087 1.0000000000
|
|
3 0 0 1 1
|
|
0.9424449757 1.0000000000
|
|
4 0 0 1 1
|
|
3.9226114747 1.0000000000
|
|
5 0 0 1 1
|
|
12.0185595279 1.0000000000
|
|
6 1 1 1 1
|
|
0.5144928624 1.0000000000
|
|
7 1 1 1 1
|
|
1.1013736759 1.0000000000
|
|
8 2 2 1 1
|
|
0.6409215354 1.0000000000
|
|
9 2 2 1 1
|
|
1.4628831425 1.0000000000
|
|
10 3 3 1 1
|
|
0.6912615500 1.0000000000
|
|
11 3 3 1 1
|
|
2.0448125720 1.0000000000
|
|
12 4 4 1 1
|
|
0.7869357567 1.0000000000
|
|
13 4 4 1 1
|
|
2.1959997936 1.0000000000
|
|
14 5 5 1 1
|
|
0.4660692557 1.0000000000
|
|
15 5 5 1 1
|
|
1.1226678370 1.0000000000
|
|
|
|
# RI basis set for Sm, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.0e-03
|
|
Sm RI_85_5_5_3_3_2_1_0_1.0e-03
|
|
19
|
|
1 0 0 1 1
|
|
0.1144293583 1.0000000000
|
|
2 0 0 1 1
|
|
0.3772983942 1.0000000000
|
|
3 0 0 1 1
|
|
1.1487699301 1.0000000000
|
|
4 0 0 1 1
|
|
3.6217641201 1.0000000000
|
|
5 0 0 1 1
|
|
10.9882529619 1.0000000000
|
|
6 1 1 1 1
|
|
0.1068653347 1.0000000000
|
|
7 1 1 1 1
|
|
0.3503166957 1.0000000000
|
|
8 1 1 1 1
|
|
0.6740825499 1.0000000000
|
|
9 1 1 1 1
|
|
1.7453448428 1.0000000000
|
|
10 1 1 1 1
|
|
6.8996860959 1.0000000000
|
|
11 2 2 1 1
|
|
0.2310706421 1.0000000000
|
|
12 2 2 1 1
|
|
0.8376043808 1.0000000000
|
|
13 2 2 1 1
|
|
1.4888280795 1.0000000000
|
|
14 3 3 1 1
|
|
0.2237939216 1.0000000000
|
|
15 3 3 1 1
|
|
0.9366179602 1.0000000000
|
|
16 3 3 1 1
|
|
2.2641329869 1.0000000000
|
|
17 4 4 1 1
|
|
0.8562991705 1.0000000000
|
|
18 4 4 1 1
|
|
2.7223346876 1.0000000000
|
|
19 5 5 1 1
|
|
1.3282397322 1.0000000000
|
|
|
|
# RI basis set for Sm, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 4.1e-04
|
|
Sm RI_115_4_5_3_3_3_3_0_4.1e-04
|
|
21
|
|
1 0 0 1 1
|
|
0.1470482704 1.0000000000
|
|
2 0 0 1 1
|
|
0.4677173178 1.0000000000
|
|
3 0 0 1 1
|
|
0.8104635105 1.0000000000
|
|
4 0 0 1 1
|
|
3.2004563415 1.0000000000
|
|
5 1 1 1 1
|
|
0.1119497148 1.0000000000
|
|
6 1 1 1 1
|
|
0.3659859294 1.0000000000
|
|
7 1 1 1 1
|
|
0.8093227088 1.0000000000
|
|
8 1 1 1 1
|
|
1.7999560895 1.0000000000
|
|
9 1 1 1 1
|
|
6.5308986926 1.0000000000
|
|
10 2 2 1 1
|
|
0.2090928551 1.0000000000
|
|
11 2 2 1 1
|
|
0.8214078255 1.0000000000
|
|
12 2 2 1 1
|
|
1.4226061350 1.0000000000
|
|
13 3 3 1 1
|
|
0.2249076386 1.0000000000
|
|
14 3 3 1 1
|
|
0.8833251782 1.0000000000
|
|
15 3 3 1 1
|
|
2.1999930041 1.0000000000
|
|
16 4 4 1 1
|
|
0.1548454800 1.0000000000
|
|
17 4 4 1 1
|
|
0.7724920645 1.0000000000
|
|
18 4 4 1 1
|
|
2.7536915315 1.0000000000
|
|
19 5 5 1 1
|
|
0.1305157002 1.0000000000
|
|
20 5 5 1 1
|
|
1.0040610790 1.0000000000
|
|
21 5 5 1 1
|
|
3.1613680102 1.0000000000
|
|
|
|
# RI basis set for Sm, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.4e-04
|
|
Sm RI_135_5_5_5_4_3_2_1_1.4e-04
|
|
25
|
|
1 0 0 1 1
|
|
0.1110481464 1.0000000000
|
|
2 0 0 1 1
|
|
0.4090648446 1.0000000000
|
|
3 0 0 1 1
|
|
1.0962224110 1.0000000000
|
|
4 0 0 1 1
|
|
1.8654441125 1.0000000000
|
|
5 0 0 1 1
|
|
6.2697693184 1.0000000000
|
|
6 1 1 1 1
|
|
0.1256230964 1.0000000000
|
|
7 1 1 1 1
|
|
0.3750576966 1.0000000000
|
|
8 1 1 1 1
|
|
1.0347308185 1.0000000000
|
|
9 1 1 1 1
|
|
1.7919404015 1.0000000000
|
|
10 1 1 1 1
|
|
6.2581310696 1.0000000000
|
|
11 2 2 1 1
|
|
0.1296991392 1.0000000000
|
|
12 2 2 1 1
|
|
0.4057615801 1.0000000000
|
|
13 2 2 1 1
|
|
0.9422295117 1.0000000000
|
|
14 2 2 1 1
|
|
3.0690592308 1.0000000000
|
|
15 2 2 1 1
|
|
6.5150398412 1.0000000000
|
|
16 3 3 1 1
|
|
0.1721355253 1.0000000000
|
|
17 3 3 1 1
|
|
0.5233190485 1.0000000000
|
|
18 3 3 1 1
|
|
1.4684503276 1.0000000000
|
|
19 3 3 1 1
|
|
2.8406023711 1.0000000000
|
|
20 4 4 1 1
|
|
0.2380408141 1.0000000000
|
|
21 4 4 1 1
|
|
0.8871820403 1.0000000000
|
|
22 4 4 1 1
|
|
4.1817261940 1.0000000000
|
|
23 5 5 1 1
|
|
0.6740651993 1.0000000000
|
|
24 5 5 1 1
|
|
2.0551731250 1.0000000000
|
|
25 6 6 1 1
|
|
5.5950659287 1.0000000000
|
|
|
|
# RI basis set for Eu, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 9.6e-03
|
|
Eu RI_60_1_2_2_2_2_1_0_9.6e-03
|
|
10
|
|
1 0 0 1 1
|
|
1.1635369383 1.0000000000
|
|
2 1 1 1 1
|
|
0.1250652287 1.0000000000
|
|
3 1 1 1 1
|
|
1.0190712682 1.0000000000
|
|
4 2 2 1 1
|
|
0.4633291563 1.0000000000
|
|
5 2 2 1 1
|
|
1.2513689371 1.0000000000
|
|
6 3 3 1 1
|
|
0.2734016740 1.0000000000
|
|
7 3 3 1 1
|
|
1.4815836462 1.0000000000
|
|
8 4 4 1 1
|
|
0.2229647455 1.0000000000
|
|
9 4 4 1 1
|
|
0.7189749262 1.0000000000
|
|
10 5 5 1 1
|
|
0.9939026100 1.0000000000
|
|
|
|
# RI basis set for Eu, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 3.8e-03
|
|
Eu RI_70_7_3_3_3_2_0_0_3.8e-03
|
|
18
|
|
1 0 0 1 1
|
|
0.0950048030 1.0000000000
|
|
2 0 0 1 1
|
|
0.2059608996 1.0000000000
|
|
3 0 0 1 1
|
|
0.4446166714 1.0000000000
|
|
4 0 0 1 1
|
|
0.9281852938 1.0000000000
|
|
5 0 0 1 1
|
|
1.8590107264 1.0000000000
|
|
6 0 0 1 1
|
|
4.0722166086 1.0000000000
|
|
7 0 0 1 1
|
|
9.2061513334 1.0000000000
|
|
8 1 1 1 1
|
|
0.1193879027 1.0000000000
|
|
9 1 1 1 1
|
|
0.5625210680 1.0000000000
|
|
10 1 1 1 1
|
|
1.2237466927 1.0000000000
|
|
11 2 2 1 1
|
|
0.1711239805 1.0000000000
|
|
12 2 2 1 1
|
|
0.6054431354 1.0000000000
|
|
13 2 2 1 1
|
|
1.8230920612 1.0000000000
|
|
14 3 3 1 1
|
|
0.1879974933 1.0000000000
|
|
15 3 3 1 1
|
|
0.7936654417 1.0000000000
|
|
16 3 3 1 1
|
|
2.3826526309 1.0000000000
|
|
17 4 4 1 1
|
|
0.6790489409 1.0000000000
|
|
18 4 4 1 1
|
|
2.7835543516 1.0000000000
|
|
|
|
# RI basis set for Eu, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.8e-03
|
|
Eu RI_80_3_4_3_3_2_1_0_1.8e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.3704930743 1.0000000000
|
|
2 0 0 1 1
|
|
1.0096695748 1.0000000000
|
|
3 0 0 1 1
|
|
1.7404454188 1.0000000000
|
|
4 1 1 1 1
|
|
0.1143490148 1.0000000000
|
|
5 1 1 1 1
|
|
0.6461731624 1.0000000000
|
|
6 1 1 1 1
|
|
1.0401157386 1.0000000000
|
|
7 1 1 1 1
|
|
2.9802037536 1.0000000000
|
|
8 2 2 1 1
|
|
0.1626264721 1.0000000000
|
|
9 2 2 1 1
|
|
0.7133063142 1.0000000000
|
|
10 2 2 1 1
|
|
1.4650603563 1.0000000000
|
|
11 3 3 1 1
|
|
0.1984085102 1.0000000000
|
|
12 3 3 1 1
|
|
0.9539224542 1.0000000000
|
|
13 3 3 1 1
|
|
1.9230668134 1.0000000000
|
|
14 4 4 1 1
|
|
0.6447022142 1.0000000000
|
|
15 4 4 1 1
|
|
2.5071499708 1.0000000000
|
|
16 5 5 1 1
|
|
1.7356283915 1.0000000000
|
|
|
|
# RI basis set for Eu, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 8.8e-04
|
|
Eu RI_100_6_5_4_3_3_1_0_8.8e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.1000728168 1.0000000000
|
|
2 0 0 1 1
|
|
0.2466519768 1.0000000000
|
|
3 0 0 1 1
|
|
0.5413160650 1.0000000000
|
|
4 0 0 1 1
|
|
1.2287455241 1.0000000000
|
|
5 0 0 1 1
|
|
3.6906014557 1.0000000000
|
|
6 0 0 1 1
|
|
9.9132297168 1.0000000000
|
|
7 1 1 1 1
|
|
0.1200690173 1.0000000000
|
|
8 1 1 1 1
|
|
0.3720800467 1.0000000000
|
|
9 1 1 1 1
|
|
0.8353846894 1.0000000000
|
|
10 1 1 1 1
|
|
1.7395964986 1.0000000000
|
|
11 1 1 1 1
|
|
6.3412083199 1.0000000000
|
|
12 2 2 1 1
|
|
0.1420686410 1.0000000000
|
|
13 2 2 1 1
|
|
0.6468620559 1.0000000000
|
|
14 2 2 1 1
|
|
1.4627202520 1.0000000000
|
|
15 2 2 1 1
|
|
4.0751590431 1.0000000000
|
|
16 3 3 1 1
|
|
0.2043182128 1.0000000000
|
|
17 3 3 1 1
|
|
0.9802252904 1.0000000000
|
|
18 3 3 1 1
|
|
1.9990869711 1.0000000000
|
|
19 4 4 1 1
|
|
0.1993424096 1.0000000000
|
|
20 4 4 1 1
|
|
0.8166066731 1.0000000000
|
|
21 4 4 1 1
|
|
3.5292403713 1.0000000000
|
|
22 5 5 1 1
|
|
1.6343208710 1.0000000000
|
|
|
|
# RI basis set for Eu, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 3.7e-04
|
|
Eu RI_120_6_5_4_4_3_1_1_3.7e-04
|
|
24
|
|
1 0 0 1 1
|
|
0.0973909567 1.0000000000
|
|
2 0 0 1 1
|
|
0.2485486278 1.0000000000
|
|
3 0 0 1 1
|
|
0.5760640065 1.0000000000
|
|
4 0 0 1 1
|
|
1.3752999142 1.0000000000
|
|
5 0 0 1 1
|
|
3.5745836341 1.0000000000
|
|
6 0 0 1 1
|
|
9.2282054539 1.0000000000
|
|
7 1 1 1 1
|
|
0.1071087607 1.0000000000
|
|
8 1 1 1 1
|
|
0.3756703141 1.0000000000
|
|
9 1 1 1 1
|
|
0.9666505437 1.0000000000
|
|
10 1 1 1 1
|
|
1.8910330699 1.0000000000
|
|
11 1 1 1 1
|
|
6.6737535361 1.0000000000
|
|
12 2 2 1 1
|
|
0.1272487221 1.0000000000
|
|
13 2 2 1 1
|
|
0.3318712331 1.0000000000
|
|
14 2 2 1 1
|
|
0.8550624277 1.0000000000
|
|
15 2 2 1 1
|
|
2.1599400595 1.0000000000
|
|
16 3 3 1 1
|
|
0.1417539770 1.0000000000
|
|
17 3 3 1 1
|
|
0.6648687402 1.0000000000
|
|
18 3 3 1 1
|
|
1.2466714812 1.0000000000
|
|
19 3 3 1 1
|
|
4.0481315020 1.0000000000
|
|
20 4 4 1 1
|
|
0.1700551329 1.0000000000
|
|
21 4 4 1 1
|
|
0.8873350665 1.0000000000
|
|
22 4 4 1 1
|
|
3.7595696617 1.0000000000
|
|
23 5 5 1 1
|
|
1.7691854672 1.0000000000
|
|
24 6 6 1 1
|
|
6.1231919584 1.0000000000
|
|
|
|
# RI basis set for Eu, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.8e-04
|
|
Eu RI_140_4_5_4_4_3_3_1_1.8e-04
|
|
24
|
|
1 0 0 1 1
|
|
0.1599952760 1.0000000000
|
|
2 0 0 1 1
|
|
0.4558771194 1.0000000000
|
|
3 0 0 1 1
|
|
1.2938861458 1.0000000000
|
|
4 0 0 1 1
|
|
3.5176871895 1.0000000000
|
|
5 1 1 1 1
|
|
0.1183808325 1.0000000000
|
|
6 1 1 1 1
|
|
0.4151042692 1.0000000000
|
|
7 1 1 1 1
|
|
0.6589232286 1.0000000000
|
|
8 1 1 1 1
|
|
1.6503221021 1.0000000000
|
|
9 1 1 1 1
|
|
6.0403809570 1.0000000000
|
|
10 2 2 1 1
|
|
0.0905898774 1.0000000000
|
|
11 2 2 1 1
|
|
0.2547996306 1.0000000000
|
|
12 2 2 1 1
|
|
0.9326455121 1.0000000000
|
|
13 2 2 1 1
|
|
1.6530787775 1.0000000000
|
|
14 3 3 1 1
|
|
0.1537587507 1.0000000000
|
|
15 3 3 1 1
|
|
0.4973876353 1.0000000000
|
|
16 3 3 1 1
|
|
1.1808282314 1.0000000000
|
|
17 3 3 1 1
|
|
2.6753967348 1.0000000000
|
|
18 4 4 1 1
|
|
0.2198836309 1.0000000000
|
|
19 4 4 1 1
|
|
1.1233150810 1.0000000000
|
|
20 4 4 1 1
|
|
2.8853879240 1.0000000000
|
|
21 5 5 1 1
|
|
0.1105619357 1.0000000000
|
|
22 5 5 1 1
|
|
0.8000941721 1.0000000000
|
|
23 5 5 1 1
|
|
3.6464169968 1.0000000000
|
|
24 6 6 1 1
|
|
0.8466045248 1.0000000000
|
|
|
|
# RI basis set for Gd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
Gd RI_60_1_2_2_2_2_1_0_1.1e-02
|
|
10
|
|
1 0 0 1 1
|
|
0.8171999114 1.0000000000
|
|
2 1 1 1 1
|
|
0.1297342018 1.0000000000
|
|
3 1 1 1 1
|
|
1.1321618885 1.0000000000
|
|
4 2 2 1 1
|
|
0.5337372122 1.0000000000
|
|
5 2 2 1 1
|
|
1.3523536989 1.0000000000
|
|
6 3 3 1 1
|
|
0.2943290748 1.0000000000
|
|
7 3 3 1 1
|
|
1.8188142944 1.0000000000
|
|
8 4 4 1 1
|
|
0.2506815038 1.0000000000
|
|
9 4 4 1 1
|
|
0.9120898260 1.0000000000
|
|
10 5 5 1 1
|
|
1.0643303892 1.0000000000
|
|
|
|
# RI basis set for Gd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 4.8e-03
|
|
Gd RI_70_3_3_3_2_2_1_0_4.8e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.5141508290 1.0000000000
|
|
2 0 0 1 1
|
|
0.8893865715 1.0000000000
|
|
3 0 0 1 1
|
|
1.6681346317 1.0000000000
|
|
4 1 1 1 1
|
|
0.2404746005 1.0000000000
|
|
5 1 1 1 1
|
|
0.5019560871 1.0000000000
|
|
6 1 1 1 1
|
|
1.0086509905 1.0000000000
|
|
7 2 2 1 1
|
|
0.2530407812 1.0000000000
|
|
8 2 2 1 1
|
|
0.7112613032 1.0000000000
|
|
9 2 2 1 1
|
|
1.6401893250 1.0000000000
|
|
10 3 3 1 1
|
|
0.7507984007 1.0000000000
|
|
11 3 3 1 1
|
|
1.9979003826 1.0000000000
|
|
12 4 4 1 1
|
|
0.6761807719 1.0000000000
|
|
13 4 4 1 1
|
|
2.7248263107 1.0000000000
|
|
14 5 5 1 1
|
|
0.1763506169 1.0000000000
|
|
|
|
# RI basis set for Gd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.2e-03
|
|
Gd RI_80_6_3_3_3_2_1_0_2.2e-03
|
|
18
|
|
1 0 0 1 1
|
|
0.1118344552 1.0000000000
|
|
2 0 0 1 1
|
|
0.2696942769 1.0000000000
|
|
3 0 0 1 1
|
|
0.6087274226 1.0000000000
|
|
4 0 0 1 1
|
|
1.3921024407 1.0000000000
|
|
5 0 0 1 1
|
|
3.6826182848 1.0000000000
|
|
6 0 0 1 1
|
|
9.4660628040 1.0000000000
|
|
7 1 1 1 1
|
|
0.1592804125 1.0000000000
|
|
8 1 1 1 1
|
|
0.5325369282 1.0000000000
|
|
9 1 1 1 1
|
|
1.3290073761 1.0000000000
|
|
10 2 2 1 1
|
|
0.2309928383 1.0000000000
|
|
11 2 2 1 1
|
|
0.7608505212 1.0000000000
|
|
12 2 2 1 1
|
|
1.6961504149 1.0000000000
|
|
13 3 3 1 1
|
|
0.2230047270 1.0000000000
|
|
14 3 3 1 1
|
|
0.9166279830 1.0000000000
|
|
15 3 3 1 1
|
|
2.2804235491 1.0000000000
|
|
16 4 4 1 1
|
|
0.7857605015 1.0000000000
|
|
17 4 4 1 1
|
|
3.1309727586 1.0000000000
|
|
18 5 5 1 1
|
|
2.9193509897 1.0000000000
|
|
|
|
# RI basis set for Gd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 7.5e-04
|
|
Gd RI_100_6_5_4_3_3_1_0_7.5e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.1155996302 1.0000000000
|
|
2 0 0 1 1
|
|
0.2782834293 1.0000000000
|
|
3 0 0 1 1
|
|
0.5878310043 1.0000000000
|
|
4 0 0 1 1
|
|
1.3379527083 1.0000000000
|
|
5 0 0 1 1
|
|
3.7158246899 1.0000000000
|
|
6 0 0 1 1
|
|
9.8136607812 1.0000000000
|
|
7 1 1 1 1
|
|
0.1504613401 1.0000000000
|
|
8 1 1 1 1
|
|
0.3811751507 1.0000000000
|
|
9 1 1 1 1
|
|
0.9051967458 1.0000000000
|
|
10 1 1 1 1
|
|
1.6666918349 1.0000000000
|
|
11 1 1 1 1
|
|
4.3809149936 1.0000000000
|
|
12 2 2 1 1
|
|
0.1634653108 1.0000000000
|
|
13 2 2 1 1
|
|
0.4014536433 1.0000000000
|
|
14 2 2 1 1
|
|
0.9607691679 1.0000000000
|
|
15 2 2 1 1
|
|
2.2270249150 1.0000000000
|
|
16 3 3 1 1
|
|
0.2323328652 1.0000000000
|
|
17 3 3 1 1
|
|
0.9875889872 1.0000000000
|
|
18 3 3 1 1
|
|
2.1658664932 1.0000000000
|
|
19 4 4 1 1
|
|
0.2459391951 1.0000000000
|
|
20 4 4 1 1
|
|
0.9788184104 1.0000000000
|
|
21 4 4 1 1
|
|
3.9384903929 1.0000000000
|
|
22 5 5 1 1
|
|
2.9788379381 1.0000000000
|
|
|
|
# RI basis set for Gd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.1e-04
|
|
Gd RI_130_4_5_5_4_4_2_0_2.1e-04
|
|
24
|
|
1 0 0 1 1
|
|
0.1016964218 1.0000000000
|
|
2 0 0 1 1
|
|
0.5098815909 1.0000000000
|
|
3 0 0 1 1
|
|
1.0507769726 1.0000000000
|
|
4 0 0 1 1
|
|
4.6629328378 1.0000000000
|
|
5 1 1 1 1
|
|
0.1289354319 1.0000000000
|
|
6 1 1 1 1
|
|
0.4205255643 1.0000000000
|
|
7 1 1 1 1
|
|
1.0405498171 1.0000000000
|
|
8 1 1 1 1
|
|
1.7790756475 1.0000000000
|
|
9 1 1 1 1
|
|
5.5902020326 1.0000000000
|
|
10 2 2 1 1
|
|
0.1281208734 1.0000000000
|
|
11 2 2 1 1
|
|
0.3963252516 1.0000000000
|
|
12 2 2 1 1
|
|
0.9048842054 1.0000000000
|
|
13 2 2 1 1
|
|
1.9079529871 1.0000000000
|
|
14 2 2 1 1
|
|
7.7627405311 1.0000000000
|
|
15 3 3 1 1
|
|
0.1749395780 1.0000000000
|
|
16 3 3 1 1
|
|
0.4624460009 1.0000000000
|
|
17 3 3 1 1
|
|
1.3245530210 1.0000000000
|
|
18 3 3 1 1
|
|
2.2351712438 1.0000000000
|
|
19 4 4 1 1
|
|
0.1686745787 1.0000000000
|
|
20 4 4 1 1
|
|
0.5560297112 1.0000000000
|
|
21 4 4 1 1
|
|
1.1638490635 1.0000000000
|
|
22 4 4 1 1
|
|
3.9170782546 1.0000000000
|
|
23 5 5 1 1
|
|
0.5387396405 1.0000000000
|
|
24 5 5 1 1
|
|
3.5765836716 1.0000000000
|
|
|
|
# RI basis set for Gd, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.0e-04
|
|
Gd RI_150_7_8_4_4_4_2_1_1.0e-04
|
|
30
|
|
1 0 0 1 1
|
|
0.1089528146 1.0000000000
|
|
2 0 0 1 1
|
|
0.2294729820 1.0000000000
|
|
3 0 0 1 1
|
|
0.4798113115 1.0000000000
|
|
4 0 0 1 1
|
|
0.9836376164 1.0000000000
|
|
5 0 0 1 1
|
|
1.9714493964 1.0000000000
|
|
6 0 0 1 1
|
|
4.1925508150 1.0000000000
|
|
7 0 0 1 1
|
|
9.1801456721 1.0000000000
|
|
8 1 1 1 1
|
|
0.1095536682 1.0000000000
|
|
9 1 1 1 1
|
|
0.2061040230 1.0000000000
|
|
10 1 1 1 1
|
|
0.3885249056 1.0000000000
|
|
11 1 1 1 1
|
|
0.7310936760 1.0000000000
|
|
12 1 1 1 1
|
|
1.3828877640 1.0000000000
|
|
13 1 1 1 1
|
|
2.5773833687 1.0000000000
|
|
14 1 1 1 1
|
|
4.8484210364 1.0000000000
|
|
15 1 1 1 1
|
|
9.1736198849 1.0000000000
|
|
16 2 2 1 1
|
|
0.1479706164 1.0000000000
|
|
17 2 2 1 1
|
|
0.6302581026 1.0000000000
|
|
18 2 2 1 1
|
|
1.4290249335 1.0000000000
|
|
19 2 2 1 1
|
|
2.7968085028 1.0000000000
|
|
20 3 3 1 1
|
|
0.1825064548 1.0000000000
|
|
21 3 3 1 1
|
|
0.5837030758 1.0000000000
|
|
22 3 3 1 1
|
|
1.9154426123 1.0000000000
|
|
23 3 3 1 1
|
|
2.4494706163 1.0000000000
|
|
24 4 4 1 1
|
|
0.1614910842 1.0000000000
|
|
25 4 4 1 1
|
|
0.6225637770 1.0000000000
|
|
26 4 4 1 1
|
|
1.0346077774 1.0000000000
|
|
27 4 4 1 1
|
|
4.5613803700 1.0000000000
|
|
28 5 5 1 1
|
|
0.7973497372 1.0000000000
|
|
29 5 5 1 1
|
|
3.8449313556 1.0000000000
|
|
30 6 6 1 1
|
|
6.4271336428 1.0000000000
|
|
|
|
# RI basis set for Tb, GTH-PBE-q19 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
Tb RI_60_1_2_2_2_2_1_0_1.1e-02
|
|
10
|
|
1 0 0 1 1
|
|
1.2863335264 1.0000000000
|
|
2 1 1 1 1
|
|
0.2118267033 1.0000000000
|
|
3 1 1 1 1
|
|
1.2434388805 1.0000000000
|
|
4 2 2 1 1
|
|
0.6312758643 1.0000000000
|
|
5 2 2 1 1
|
|
1.3875389844 1.0000000000
|
|
6 3 3 1 1
|
|
0.3183546926 1.0000000000
|
|
7 3 3 1 1
|
|
1.8662229018 1.0000000000
|
|
8 4 4 1 1
|
|
0.2758345056 1.0000000000
|
|
9 4 4 1 1
|
|
1.1392360761 1.0000000000
|
|
10 5 5 1 1
|
|
1.3822249498 1.0000000000
|
|
|
|
# RI basis set for Tb, GTH-PBE-q19 pseudo, relative accuracy of RI-MP2: 3.1e-03
|
|
Tb RI_70_4_4_3_3_2_0_0_3.1e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.2213900350 1.0000000000
|
|
2 0 0 1 1
|
|
0.5080092930 1.0000000000
|
|
3 0 0 1 1
|
|
1.0831609349 1.0000000000
|
|
4 0 0 1 1
|
|
2.3301189695 1.0000000000
|
|
5 1 1 1 1
|
|
0.2154494385 1.0000000000
|
|
6 1 1 1 1
|
|
0.6587166994 1.0000000000
|
|
7 1 1 1 1
|
|
1.2994809916 1.0000000000
|
|
8 1 1 1 1
|
|
2.8730464346 1.0000000000
|
|
9 2 2 1 1
|
|
0.2777064282 1.0000000000
|
|
10 2 2 1 1
|
|
0.8387608896 1.0000000000
|
|
11 2 2 1 1
|
|
1.7036776935 1.0000000000
|
|
12 3 3 1 1
|
|
0.3941498085 1.0000000000
|
|
13 3 3 1 1
|
|
1.0053601863 1.0000000000
|
|
14 3 3 1 1
|
|
2.2197687883 1.0000000000
|
|
15 4 4 1 1
|
|
0.8629712664 1.0000000000
|
|
16 4 4 1 1
|
|
2.9774926078 1.0000000000
|
|
|
|
# RI basis set for Tb, GTH-PBE-q19 pseudo, relative accuracy of RI-MP2: 1.5e-03
|
|
Tb RI_90_4_4_3_3_3_1_0_1.5e-03
|
|
18
|
|
1 0 0 1 1
|
|
0.1543975983 1.0000000000
|
|
2 0 0 1 1
|
|
0.6731366584 1.0000000000
|
|
3 0 0 1 1
|
|
1.0047771909 1.0000000000
|
|
4 0 0 1 1
|
|
4.4578867832 1.0000000000
|
|
5 1 1 1 1
|
|
0.1599667070 1.0000000000
|
|
6 1 1 1 1
|
|
0.7059853837 1.0000000000
|
|
7 1 1 1 1
|
|
1.4224433583 1.0000000000
|
|
8 1 1 1 1
|
|
4.7386959952 1.0000000000
|
|
9 2 2 1 1
|
|
0.2220734698 1.0000000000
|
|
10 2 2 1 1
|
|
1.0550742755 1.0000000000
|
|
11 2 2 1 1
|
|
1.7530160834 1.0000000000
|
|
12 3 3 1 1
|
|
0.2412812596 1.0000000000
|
|
13 3 3 1 1
|
|
0.9921141861 1.0000000000
|
|
14 3 3 1 1
|
|
2.2313923731 1.0000000000
|
|
15 4 4 1 1
|
|
0.1755066259 1.0000000000
|
|
16 4 4 1 1
|
|
0.9770645891 1.0000000000
|
|
17 4 4 1 1
|
|
3.1491568710 1.0000000000
|
|
18 5 5 1 1
|
|
3.0749922187 1.0000000000
|
|
|
|
# RI basis set for Tb, GTH-PBE-q19 pseudo, relative accuracy of RI-MP2: 7.6e-04
|
|
Tb RI_110_4_5_5_4_3_1_0_7.6e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.2433047625 1.0000000000
|
|
2 0 0 1 1
|
|
0.5871262808 1.0000000000
|
|
3 0 0 1 1
|
|
1.3619681305 1.0000000000
|
|
4 0 0 1 1
|
|
3.0106557705 1.0000000000
|
|
5 1 1 1 1
|
|
0.1247491447 1.0000000000
|
|
6 1 1 1 1
|
|
0.4180801541 1.0000000000
|
|
7 1 1 1 1
|
|
1.2385098794 1.0000000000
|
|
8 1 1 1 1
|
|
1.8064319314 1.0000000000
|
|
9 1 1 1 1
|
|
5.9093390032 1.0000000000
|
|
10 2 2 1 1
|
|
0.1316990594 1.0000000000
|
|
11 2 2 1 1
|
|
0.4131086135 1.0000000000
|
|
12 2 2 1 1
|
|
0.8721588264 1.0000000000
|
|
13 2 2 1 1
|
|
1.9695729424 1.0000000000
|
|
14 2 2 1 1
|
|
6.7324547822 1.0000000000
|
|
15 3 3 1 1
|
|
0.1785505713 1.0000000000
|
|
16 3 3 1 1
|
|
0.6023835597 1.0000000000
|
|
17 3 3 1 1
|
|
1.7499160833 1.0000000000
|
|
18 3 3 1 1
|
|
2.7652291350 1.0000000000
|
|
19 4 4 1 1
|
|
0.2244734302 1.0000000000
|
|
20 4 4 1 1
|
|
0.9145438748 1.0000000000
|
|
21 4 4 1 1
|
|
3.4247718637 1.0000000000
|
|
22 5 5 1 1
|
|
2.2911620860 1.0000000000
|
|
|
|
# RI basis set for Tb, GTH-PBE-q19 pseudo, relative accuracy of RI-MP2: 3.3e-04
|
|
Tb RI_120_5_6_4_4_3_2_0_3.3e-04
|
|
24
|
|
1 0 0 1 1
|
|
0.1065493533 1.0000000000
|
|
2 0 0 1 1
|
|
0.4513596316 1.0000000000
|
|
3 0 0 1 1
|
|
1.3262591818 1.0000000000
|
|
4 0 0 1 1
|
|
1.8563099954 1.0000000000
|
|
5 0 0 1 1
|
|
5.7480531455 1.0000000000
|
|
6 1 1 1 1
|
|
0.1235249985 1.0000000000
|
|
7 1 1 1 1
|
|
0.2910470983 1.0000000000
|
|
8 1 1 1 1
|
|
0.6965609266 1.0000000000
|
|
9 1 1 1 1
|
|
1.3191546825 1.0000000000
|
|
10 1 1 1 1
|
|
3.3474929823 1.0000000000
|
|
11 1 1 1 1
|
|
9.1285400502 1.0000000000
|
|
12 2 2 1 1
|
|
0.1701179092 1.0000000000
|
|
13 2 2 1 1
|
|
0.5735775836 1.0000000000
|
|
14 2 2 1 1
|
|
1.0780670133 1.0000000000
|
|
15 2 2 1 1
|
|
2.4291160530 1.0000000000
|
|
16 3 3 1 1
|
|
0.2180148338 1.0000000000
|
|
17 3 3 1 1
|
|
0.6474712821 1.0000000000
|
|
18 3 3 1 1
|
|
2.0034157330 1.0000000000
|
|
19 3 3 1 1
|
|
2.5611325348 1.0000000000
|
|
20 4 4 1 1
|
|
0.2758802330 1.0000000000
|
|
21 4 4 1 1
|
|
1.2515154262 1.0000000000
|
|
22 4 4 1 1
|
|
4.0712124486 1.0000000000
|
|
23 5 5 1 1
|
|
0.5577113336 1.0000000000
|
|
24 5 5 1 1
|
|
3.0755948522 1.0000000000
|
|
|
|
# RI basis set for Tb, GTH-PBE-q19 pseudo, relative accuracy of RI-MP2: 1.5e-04
|
|
Tb RI_140_7_6_5_4_3_2_1_1.5e-04
|
|
28
|
|
1 0 0 1 1
|
|
0.1038144349 1.0000000000
|
|
2 0 0 1 1
|
|
0.2185951938 1.0000000000
|
|
3 0 0 1 1
|
|
0.4747936601 1.0000000000
|
|
4 0 0 1 1
|
|
0.9602774684 1.0000000000
|
|
5 0 0 1 1
|
|
1.8279807253 1.0000000000
|
|
6 0 0 1 1
|
|
4.1305329314 1.0000000000
|
|
7 0 0 1 1
|
|
9.9371161310 1.0000000000
|
|
8 1 1 1 1
|
|
0.1220357611 1.0000000000
|
|
9 1 1 1 1
|
|
0.3150758168 1.0000000000
|
|
10 1 1 1 1
|
|
0.7873361981 1.0000000000
|
|
11 1 1 1 1
|
|
1.6291821259 1.0000000000
|
|
12 1 1 1 1
|
|
3.0992791855 1.0000000000
|
|
13 1 1 1 1
|
|
8.2435561809 1.0000000000
|
|
14 2 2 1 1
|
|
0.1437291112 1.0000000000
|
|
15 2 2 1 1
|
|
0.4110620494 1.0000000000
|
|
16 2 2 1 1
|
|
1.1733294237 1.0000000000
|
|
17 2 2 1 1
|
|
2.4873724107 1.0000000000
|
|
18 2 2 1 1
|
|
5.9294327263 1.0000000000
|
|
19 3 3 1 1
|
|
0.1934248134 1.0000000000
|
|
20 3 3 1 1
|
|
0.6158839789 1.0000000000
|
|
21 3 3 1 1
|
|
1.8396419924 1.0000000000
|
|
22 3 3 1 1
|
|
2.8568869576 1.0000000000
|
|
23 4 4 1 1
|
|
0.3224285021 1.0000000000
|
|
24 4 4 1 1
|
|
1.0946671235 1.0000000000
|
|
25 4 4 1 1
|
|
4.1826073698 1.0000000000
|
|
26 5 5 1 1
|
|
0.8174931694 1.0000000000
|
|
27 5 5 1 1
|
|
3.7070031066 1.0000000000
|
|
28 6 6 1 1
|
|
6.3513317801 1.0000000000
|
|
|
|
# RI basis set for Dy, GTH-PBE-q20 pseudo, relative accuracy of RI-MP2: 1.6e-02
|
|
Dy RI_60_1_2_2_2_2_1_0_1.6e-02
|
|
10
|
|
1 0 0 1 1
|
|
0.9435959551 1.0000000000
|
|
2 1 1 1 1
|
|
0.1310849380 1.0000000000
|
|
3 1 1 1 1
|
|
1.3044782687 1.0000000000
|
|
4 2 2 1 1
|
|
0.6777419757 1.0000000000
|
|
5 2 2 1 1
|
|
2.0111173685 1.0000000000
|
|
6 3 3 1 1
|
|
0.2895350242 1.0000000000
|
|
7 3 3 1 1
|
|
2.1163948196 1.0000000000
|
|
8 4 4 1 1
|
|
0.2412518456 1.0000000000
|
|
9 4 4 1 1
|
|
1.2599289235 1.0000000000
|
|
10 5 5 1 1
|
|
1.1840778959 1.0000000000
|
|
|
|
# RI basis set for Dy, GTH-PBE-q20 pseudo, relative accuracy of RI-MP2: 5.2e-03
|
|
Dy RI_70_3_3_3_2_2_1_0_5.2e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.3056394380 1.0000000000
|
|
2 0 0 1 1
|
|
0.6692507560 1.0000000000
|
|
3 0 0 1 1
|
|
1.2760468688 1.0000000000
|
|
4 1 1 1 1
|
|
0.1519788459 1.0000000000
|
|
5 1 1 1 1
|
|
0.6424260787 1.0000000000
|
|
6 1 1 1 1
|
|
1.0954750704 1.0000000000
|
|
7 2 2 1 1
|
|
0.2025701119 1.0000000000
|
|
8 2 2 1 1
|
|
0.9098313513 1.0000000000
|
|
9 2 2 1 1
|
|
2.3102323081 1.0000000000
|
|
10 3 3 1 1
|
|
0.7138859830 1.0000000000
|
|
11 3 3 1 1
|
|
2.4420940896 1.0000000000
|
|
12 4 4 1 1
|
|
0.9657173126 1.0000000000
|
|
13 4 4 1 1
|
|
4.0683975797 1.0000000000
|
|
14 5 5 1 1
|
|
2.0307851604 1.0000000000
|
|
|
|
# RI basis set for Dy, GTH-PBE-q20 pseudo, relative accuracy of RI-MP2: 2.0e-03
|
|
Dy RI_90_5_5_4_3_2_1_0_2.0e-03
|
|
20
|
|
1 0 0 1 1
|
|
0.1095748911 1.0000000000
|
|
2 0 0 1 1
|
|
0.4043479601 1.0000000000
|
|
3 0 0 1 1
|
|
1.1490984168 1.0000000000
|
|
4 0 0 1 1
|
|
2.0885905933 1.0000000000
|
|
5 0 0 1 1
|
|
6.9104394406 1.0000000000
|
|
6 1 1 1 1
|
|
0.1297970220 1.0000000000
|
|
7 1 1 1 1
|
|
0.4192343737 1.0000000000
|
|
8 1 1 1 1
|
|
1.1305355384 1.0000000000
|
|
9 1 1 1 1
|
|
1.9107630909 1.0000000000
|
|
10 1 1 1 1
|
|
6.3743869587 1.0000000000
|
|
11 2 2 1 1
|
|
0.1704383358 1.0000000000
|
|
12 2 2 1 1
|
|
0.4603903100 1.0000000000
|
|
13 2 2 1 1
|
|
1.1148767316 1.0000000000
|
|
14 2 2 1 1
|
|
2.2868384533 1.0000000000
|
|
15 3 3 1 1
|
|
0.2376633134 1.0000000000
|
|
16 3 3 1 1
|
|
1.0689669487 1.0000000000
|
|
17 3 3 1 1
|
|
2.5503435309 1.0000000000
|
|
18 4 4 1 1
|
|
0.8499213823 1.0000000000
|
|
19 4 4 1 1
|
|
4.2928201560 1.0000000000
|
|
20 5 5 1 1
|
|
3.2476118330 1.0000000000
|
|
|
|
# RI basis set for Dy, GTH-PBE-q20 pseudo, relative accuracy of RI-MP2: 9.5e-04
|
|
Dy RI_110_6_4_4_3_3_1_1_9.5e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.1168348731 1.0000000000
|
|
2 0 0 1 1
|
|
0.2657879522 1.0000000000
|
|
3 0 0 1 1
|
|
0.5874767363 1.0000000000
|
|
4 0 0 1 1
|
|
1.4534745238 1.0000000000
|
|
5 0 0 1 1
|
|
3.7456048922 1.0000000000
|
|
6 0 0 1 1
|
|
10.0162864084 1.0000000000
|
|
7 1 1 1 1
|
|
0.1649471986 1.0000000000
|
|
8 1 1 1 1
|
|
0.4922280908 1.0000000000
|
|
9 1 1 1 1
|
|
1.2560036335 1.0000000000
|
|
10 1 1 1 1
|
|
2.1760246143 1.0000000000
|
|
11 2 2 1 1
|
|
0.1692567478 1.0000000000
|
|
12 2 2 1 1
|
|
0.4917831787 1.0000000000
|
|
13 2 2 1 1
|
|
1.2333183442 1.0000000000
|
|
14 2 2 1 1
|
|
3.2009713053 1.0000000000
|
|
15 3 3 1 1
|
|
0.2633360698 1.0000000000
|
|
16 3 3 1 1
|
|
1.1337613904 1.0000000000
|
|
17 3 3 1 1
|
|
2.3865215405 1.0000000000
|
|
18 4 4 1 1
|
|
0.2719909397 1.0000000000
|
|
19 4 4 1 1
|
|
1.2119600594 1.0000000000
|
|
20 4 4 1 1
|
|
4.7451496223 1.0000000000
|
|
21 5 5 1 1
|
|
2.4467854287 1.0000000000
|
|
22 6 6 1 1
|
|
7.9975523521 1.0000000000
|
|
|
|
# RI basis set for Dy, GTH-PBE-q20 pseudo, relative accuracy of RI-MP2: 4.8e-04
|
|
Dy RI_130_7_5_4_4_4_1_1_4.8e-04
|
|
26
|
|
1 0 0 1 1
|
|
0.1033552222 1.0000000000
|
|
2 0 0 1 1
|
|
0.2255505041 1.0000000000
|
|
3 0 0 1 1
|
|
0.4805948513 1.0000000000
|
|
4 0 0 1 1
|
|
1.0204379671 1.0000000000
|
|
5 0 0 1 1
|
|
2.1693395868 1.0000000000
|
|
6 0 0 1 1
|
|
4.6240290500 1.0000000000
|
|
7 0 0 1 1
|
|
10.0464490661 1.0000000000
|
|
8 1 1 1 1
|
|
0.1329393056 1.0000000000
|
|
9 1 1 1 1
|
|
0.4357321048 1.0000000000
|
|
10 1 1 1 1
|
|
1.4607676496 1.0000000000
|
|
11 1 1 1 1
|
|
2.1020338677 1.0000000000
|
|
12 1 1 1 1
|
|
6.6300758630 1.0000000000
|
|
13 2 2 1 1
|
|
0.1526904197 1.0000000000
|
|
14 2 2 1 1
|
|
0.5437393149 1.0000000000
|
|
15 2 2 1 1
|
|
1.5059254879 1.0000000000
|
|
16 2 2 1 1
|
|
3.0573789619 1.0000000000
|
|
17 3 3 1 1
|
|
0.1902883350 1.0000000000
|
|
18 3 3 1 1
|
|
0.6084334141 1.0000000000
|
|
19 3 3 1 1
|
|
1.9561358961 1.0000000000
|
|
20 3 3 1 1
|
|
3.4096947192 1.0000000000
|
|
21 4 4 1 1
|
|
0.1619887278 1.0000000000
|
|
22 4 4 1 1
|
|
0.5760303852 1.0000000000
|
|
23 4 4 1 1
|
|
1.3978317832 1.0000000000
|
|
24 4 4 1 1
|
|
5.2615725237 1.0000000000
|
|
25 5 5 1 1
|
|
2.5037261435 1.0000000000
|
|
26 6 6 1 1
|
|
7.4789727045 1.0000000000
|
|
|
|
# RI basis set for Dy, GTH-PBE-q20 pseudo, relative accuracy of RI-MP2: 1.5e-04
|
|
Dy RI_150_5_5_4_4_4_3_1_1.5e-04
|
|
26
|
|
1 0 0 1 1
|
|
0.1315675662 1.0000000000
|
|
2 0 0 1 1
|
|
0.4739800838 1.0000000000
|
|
3 0 0 1 1
|
|
1.4722273001 1.0000000000
|
|
4 0 0 1 1
|
|
1.9342073196 1.0000000000
|
|
5 0 0 1 1
|
|
5.9818765585 1.0000000000
|
|
6 1 1 1 1
|
|
0.1545141540 1.0000000000
|
|
7 1 1 1 1
|
|
0.4698995852 1.0000000000
|
|
8 1 1 1 1
|
|
1.2382084182 1.0000000000
|
|
9 1 1 1 1
|
|
1.7403989158 1.0000000000
|
|
10 1 1 1 1
|
|
4.2737847947 1.0000000000
|
|
11 2 2 1 1
|
|
0.1768207239 1.0000000000
|
|
12 2 2 1 1
|
|
0.6448880782 1.0000000000
|
|
13 2 2 1 1
|
|
1.6428251289 1.0000000000
|
|
14 2 2 1 1
|
|
3.1044367397 1.0000000000
|
|
15 3 3 1 1
|
|
0.1973431589 1.0000000000
|
|
16 3 3 1 1
|
|
0.6620321575 1.0000000000
|
|
17 3 3 1 1
|
|
1.6864866430 1.0000000000
|
|
18 3 3 1 1
|
|
2.7806662466 1.0000000000
|
|
19 4 4 1 1
|
|
0.1342461640 1.0000000000
|
|
20 4 4 1 1
|
|
0.4033610926 1.0000000000
|
|
21 4 4 1 1
|
|
1.3151653186 1.0000000000
|
|
22 4 4 1 1
|
|
5.4025907399 1.0000000000
|
|
23 5 5 1 1
|
|
0.1139824522 1.0000000000
|
|
24 5 5 1 1
|
|
0.8672260664 1.0000000000
|
|
25 5 5 1 1
|
|
3.6855086191 1.0000000000
|
|
26 6 6 1 1
|
|
7.5629138507 1.0000000000
|
|
|
|
# RI basis set for Ho, GTH-PBE-q21 pseudo, relative accuracy of RI-MP2: 1.5e-02
|
|
Ho RI_60_1_2_2_2_2_1_0_1.5e-02
|
|
10
|
|
1 0 0 1 1
|
|
2.1146458086 1.0000000000
|
|
2 1 1 1 1
|
|
0.1311140143 1.0000000000
|
|
3 1 1 1 1
|
|
1.3562253061 1.0000000000
|
|
4 2 2 1 1
|
|
0.7667693201 1.0000000000
|
|
5 2 2 1 1
|
|
2.0715624555 1.0000000000
|
|
6 3 3 1 1
|
|
0.2922430645 1.0000000000
|
|
7 3 3 1 1
|
|
1.8992341638 1.0000000000
|
|
8 4 4 1 1
|
|
0.3264579387 1.0000000000
|
|
9 4 4 1 1
|
|
1.6596946933 1.0000000000
|
|
10 5 5 1 1
|
|
1.2656806182 1.0000000000
|
|
|
|
# RI basis set for Ho, GTH-PBE-q21 pseudo, relative accuracy of RI-MP2: 4.7e-03
|
|
Ho RI_70_4_4_3_3_2_0_0_4.7e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.1761838246 1.0000000000
|
|
2 0 0 1 1
|
|
0.5591647507 1.0000000000
|
|
3 0 0 1 1
|
|
1.6793121718 1.0000000000
|
|
4 0 0 1 1
|
|
4.5402354679 1.0000000000
|
|
5 1 1 1 1
|
|
0.1370710725 1.0000000000
|
|
6 1 1 1 1
|
|
0.7806086716 1.0000000000
|
|
7 1 1 1 1
|
|
1.5214735082 1.0000000000
|
|
8 1 1 1 1
|
|
5.1289169898 1.0000000000
|
|
9 2 2 1 1
|
|
0.2041003711 1.0000000000
|
|
10 2 2 1 1
|
|
0.9449425215 1.0000000000
|
|
11 2 2 1 1
|
|
2.4784049805 1.0000000000
|
|
12 3 3 1 1
|
|
0.2257771362 1.0000000000
|
|
13 3 3 1 1
|
|
1.1147318293 1.0000000000
|
|
14 3 3 1 1
|
|
3.2550631999 1.0000000000
|
|
15 4 4 1 1
|
|
0.9720965052 1.0000000000
|
|
16 4 4 1 1
|
|
4.2293207955 1.0000000000
|
|
|
|
# RI basis set for Ho, GTH-PBE-q21 pseudo, relative accuracy of RI-MP2: 2.2e-03
|
|
Ho RI_90_4_4_3_3_3_1_0_2.2e-03
|
|
18
|
|
1 0 0 1 1
|
|
0.1565146168 1.0000000000
|
|
2 0 0 1 1
|
|
0.7107458086 1.0000000000
|
|
3 0 0 1 1
|
|
1.5855123146 1.0000000000
|
|
4 0 0 1 1
|
|
5.9667159884 1.0000000000
|
|
5 1 1 1 1
|
|
0.1453649004 1.0000000000
|
|
6 1 1 1 1
|
|
0.7360928161 1.0000000000
|
|
7 1 1 1 1
|
|
1.4203151105 1.0000000000
|
|
8 1 1 1 1
|
|
6.0899125932 1.0000000000
|
|
9 2 2 1 1
|
|
0.2367329521 1.0000000000
|
|
10 2 2 1 1
|
|
1.0718988612 1.0000000000
|
|
11 2 2 1 1
|
|
2.7200579256 1.0000000000
|
|
12 3 3 1 1
|
|
0.2596917208 1.0000000000
|
|
13 3 3 1 1
|
|
0.9402409706 1.0000000000
|
|
14 3 3 1 1
|
|
2.7172147641 1.0000000000
|
|
15 4 4 1 1
|
|
0.1690322544 1.0000000000
|
|
16 4 4 1 1
|
|
1.0442081428 1.0000000000
|
|
17 4 4 1 1
|
|
4.3143545608 1.0000000000
|
|
18 5 5 1 1
|
|
3.2501001564 1.0000000000
|
|
|
|
# RI basis set for Ho, GTH-PBE-q21 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Ho RI_110_4_5_5_4_3_1_0_1.1e-03
|
|
22
|
|
1 0 0 1 1
|
|
0.1694785119 1.0000000000
|
|
2 0 0 1 1
|
|
0.7768459897 1.0000000000
|
|
3 0 0 1 1
|
|
1.8626433984 1.0000000000
|
|
4 0 0 1 1
|
|
4.9564993902 1.0000000000
|
|
5 1 1 1 1
|
|
0.1185697530 1.0000000000
|
|
6 1 1 1 1
|
|
0.4197437445 1.0000000000
|
|
7 1 1 1 1
|
|
1.1092712863 1.0000000000
|
|
8 1 1 1 1
|
|
2.2215139363 1.0000000000
|
|
9 1 1 1 1
|
|
8.0760333562 1.0000000000
|
|
10 2 2 1 1
|
|
0.1417368551 1.0000000000
|
|
11 2 2 1 1
|
|
0.4218919369 1.0000000000
|
|
12 2 2 1 1
|
|
1.0719996643 1.0000000000
|
|
13 2 2 1 1
|
|
2.8053751441 1.0000000000
|
|
14 2 2 1 1
|
|
7.1184064383 1.0000000000
|
|
15 3 3 1 1
|
|
0.1714458749 1.0000000000
|
|
16 3 3 1 1
|
|
0.5531683878 1.0000000000
|
|
17 3 3 1 1
|
|
1.5675175585 1.0000000000
|
|
18 3 3 1 1
|
|
3.6957545471 1.0000000000
|
|
19 4 4 1 1
|
|
0.2002669376 1.0000000000
|
|
20 4 4 1 1
|
|
1.1154834463 1.0000000000
|
|
21 4 4 1 1
|
|
4.4992625194 1.0000000000
|
|
22 5 5 1 1
|
|
2.0886020982 1.0000000000
|
|
|
|
# RI basis set for Ho, GTH-PBE-q21 pseudo, relative accuracy of RI-MP2: 5.1e-04
|
|
Ho RI_120_6_5_4_4_3_1_1_5.1e-04
|
|
24
|
|
1 0 0 1 1
|
|
0.1127975119 1.0000000000
|
|
2 0 0 1 1
|
|
0.2829052769 1.0000000000
|
|
3 0 0 1 1
|
|
0.6954764511 1.0000000000
|
|
4 0 0 1 1
|
|
1.7427040619 1.0000000000
|
|
5 0 0 1 1
|
|
3.9640108192 1.0000000000
|
|
6 0 0 1 1
|
|
9.8899304182 1.0000000000
|
|
7 1 1 1 1
|
|
0.1178535952 1.0000000000
|
|
8 1 1 1 1
|
|
0.4249158150 1.0000000000
|
|
9 1 1 1 1
|
|
1.1133109029 1.0000000000
|
|
10 1 1 1 1
|
|
2.1693247932 1.0000000000
|
|
11 1 1 1 1
|
|
8.0202723453 1.0000000000
|
|
12 2 2 1 1
|
|
0.1583454996 1.0000000000
|
|
13 2 2 1 1
|
|
0.5619556072 1.0000000000
|
|
14 2 2 1 1
|
|
1.3965709118 1.0000000000
|
|
15 2 2 1 1
|
|
2.9353448549 1.0000000000
|
|
16 3 3 1 1
|
|
0.1641204465 1.0000000000
|
|
17 3 3 1 1
|
|
0.5172964187 1.0000000000
|
|
18 3 3 1 1
|
|
1.4859430141 1.0000000000
|
|
19 3 3 1 1
|
|
4.2176504025 1.0000000000
|
|
20 4 4 1 1
|
|
0.2714273127 1.0000000000
|
|
21 4 4 1 1
|
|
1.3398468960 1.0000000000
|
|
22 4 4 1 1
|
|
5.1319120236 1.0000000000
|
|
23 5 5 1 1
|
|
2.0522770030 1.0000000000
|
|
24 6 6 1 1
|
|
7.0359850644 1.0000000000
|
|
|
|
# RI basis set for Ho, GTH-PBE-q21 pseudo, relative accuracy of RI-MP2: 2.0e-04
|
|
Ho RI_150_5_5_4_4_4_3_1_2.0e-04
|
|
26
|
|
1 0 0 1 1
|
|
0.1169782682 1.0000000000
|
|
2 0 0 1 1
|
|
0.4339869934 1.0000000000
|
|
3 0 0 1 1
|
|
1.2596278594 1.0000000000
|
|
4 0 0 1 1
|
|
3.2604283628 1.0000000000
|
|
5 0 0 1 1
|
|
9.9545025163 1.0000000000
|
|
6 1 1 1 1
|
|
0.1306715470 1.0000000000
|
|
7 1 1 1 1
|
|
0.4278265157 1.0000000000
|
|
8 1 1 1 1
|
|
1.2812475405 1.0000000000
|
|
9 1 1 1 1
|
|
2.0679666733 1.0000000000
|
|
10 1 1 1 1
|
|
7.1031321512 1.0000000000
|
|
11 2 2 1 1
|
|
0.1698576791 1.0000000000
|
|
12 2 2 1 1
|
|
0.5734557196 1.0000000000
|
|
13 2 2 1 1
|
|
1.4112747753 1.0000000000
|
|
14 2 2 1 1
|
|
3.4894174699 1.0000000000
|
|
15 3 3 1 1
|
|
0.1839502192 1.0000000000
|
|
16 3 3 1 1
|
|
0.6162408417 1.0000000000
|
|
17 3 3 1 1
|
|
2.0880640460 1.0000000000
|
|
18 3 3 1 1
|
|
3.3120427181 1.0000000000
|
|
19 4 4 1 1
|
|
0.1269807578 1.0000000000
|
|
20 4 4 1 1
|
|
0.3766057048 1.0000000000
|
|
21 4 4 1 1
|
|
1.2632739664 1.0000000000
|
|
22 4 4 1 1
|
|
5.5216179106 1.0000000000
|
|
23 5 5 1 1
|
|
0.1215223912 1.0000000000
|
|
24 5 5 1 1
|
|
0.9079016739 1.0000000000
|
|
25 5 5 1 1
|
|
4.1664146909 1.0000000000
|
|
26 6 6 1 1
|
|
7.6314761386 1.0000000000
|
|
|
|
# RI basis set for Er, GTH-PBE-q22 pseudo, relative accuracy of RI-MP2: 1.5e-02
|
|
Er RI_60_1_2_2_2_2_1_0_1.5e-02
|
|
10
|
|
1 0 0 1 1
|
|
1.9053221948 1.0000000000
|
|
2 1 1 1 1
|
|
0.1446165637 1.0000000000
|
|
3 1 1 1 1
|
|
1.2792295819 1.0000000000
|
|
4 2 2 1 1
|
|
0.8774175755 1.0000000000
|
|
5 2 2 1 1
|
|
2.1195857612 1.0000000000
|
|
6 3 3 1 1
|
|
0.4247174599 1.0000000000
|
|
7 3 3 1 1
|
|
1.9835206898 1.0000000000
|
|
8 4 4 1 1
|
|
0.3711017498 1.0000000000
|
|
9 4 4 1 1
|
|
1.4781354972 1.0000000000
|
|
10 5 5 1 1
|
|
1.0480756229 1.0000000000
|
|
|
|
# RI basis set for Er, GTH-PBE-q22 pseudo, relative accuracy of RI-MP2: 4.9e-03
|
|
Er RI_70_4_4_3_3_2_0_0_4.9e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.1687262980 1.0000000000
|
|
2 0 0 1 1
|
|
0.7546551139 1.0000000000
|
|
3 0 0 1 1
|
|
1.6750945569 1.0000000000
|
|
4 0 0 1 1
|
|
5.2222985066 1.0000000000
|
|
5 1 1 1 1
|
|
0.1435886908 1.0000000000
|
|
6 1 1 1 1
|
|
0.7855097182 1.0000000000
|
|
7 1 1 1 1
|
|
1.4612209296 1.0000000000
|
|
8 1 1 1 1
|
|
6.1245919815 1.0000000000
|
|
9 2 2 1 1
|
|
0.1897545808 1.0000000000
|
|
10 2 2 1 1
|
|
1.1199565327 1.0000000000
|
|
11 2 2 1 1
|
|
2.5010647102 1.0000000000
|
|
12 3 3 1 1
|
|
0.2194956263 1.0000000000
|
|
13 3 3 1 1
|
|
1.1194859070 1.0000000000
|
|
14 3 3 1 1
|
|
3.5728348534 1.0000000000
|
|
15 4 4 1 1
|
|
1.1984890360 1.0000000000
|
|
16 4 4 1 1
|
|
4.4249928852 1.0000000000
|
|
|
|
# RI basis set for Er, GTH-PBE-q22 pseudo, relative accuracy of RI-MP2: 2.1e-03
|
|
Er RI_90_7_3_3_3_3_1_0_2.1e-03
|
|
20
|
|
1 0 0 1 1
|
|
0.1130419244 1.0000000000
|
|
2 0 0 1 1
|
|
0.2434016178 1.0000000000
|
|
3 0 0 1 1
|
|
0.5238502249 1.0000000000
|
|
4 0 0 1 1
|
|
1.1179331238 1.0000000000
|
|
5 0 0 1 1
|
|
2.3778335834 1.0000000000
|
|
6 0 0 1 1
|
|
5.2367133597 1.0000000000
|
|
7 0 0 1 1
|
|
11.5861843488 1.0000000000
|
|
8 1 1 1 1
|
|
0.1528825473 1.0000000000
|
|
9 1 1 1 1
|
|
0.7081054052 1.0000000000
|
|
10 1 1 1 1
|
|
1.7857367467 1.0000000000
|
|
11 2 2 1 1
|
|
0.2293402398 1.0000000000
|
|
12 2 2 1 1
|
|
1.0242963104 1.0000000000
|
|
13 2 2 1 1
|
|
2.8305978512 1.0000000000
|
|
14 3 3 1 1
|
|
0.2367298971 1.0000000000
|
|
15 3 3 1 1
|
|
1.1290392980 1.0000000000
|
|
16 3 3 1 1
|
|
3.4313132664 1.0000000000
|
|
17 4 4 1 1
|
|
0.1819838069 1.0000000000
|
|
18 4 4 1 1
|
|
1.1628927911 1.0000000000
|
|
19 4 4 1 1
|
|
4.7553851173 1.0000000000
|
|
20 5 5 1 1
|
|
1.6646527601 1.0000000000
|
|
|
|
# RI basis set for Er, GTH-PBE-q22 pseudo, relative accuracy of RI-MP2: 6.4e-04
|
|
Er RI_120_5_4_4_3_3_2_1_6.4e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.1129055708 1.0000000000
|
|
2 0 0 1 1
|
|
0.4364814505 1.0000000000
|
|
3 0 0 1 1
|
|
0.8984371667 1.0000000000
|
|
4 0 0 1 1
|
|
2.1705569776 1.0000000000
|
|
5 0 0 1 1
|
|
7.5815445429 1.0000000000
|
|
6 1 1 1 1
|
|
0.1694353639 1.0000000000
|
|
7 1 1 1 1
|
|
0.8149008654 1.0000000000
|
|
8 1 1 1 1
|
|
2.0964957984 1.0000000000
|
|
9 1 1 1 1
|
|
8.8898288462 1.0000000000
|
|
10 2 2 1 1
|
|
0.1592272523 1.0000000000
|
|
11 2 2 1 1
|
|
0.6606623161 1.0000000000
|
|
12 2 2 1 1
|
|
1.0196368029 1.0000000000
|
|
13 2 2 1 1
|
|
3.6607840251 1.0000000000
|
|
14 3 3 1 1
|
|
0.2718435891 1.0000000000
|
|
15 3 3 1 1
|
|
1.1880041838 1.0000000000
|
|
16 3 3 1 1
|
|
3.9178907996 1.0000000000
|
|
17 4 4 1 1
|
|
0.2871545428 1.0000000000
|
|
18 4 4 1 1
|
|
1.2770111043 1.0000000000
|
|
19 4 4 1 1
|
|
5.7557787899 1.0000000000
|
|
20 5 5 1 1
|
|
0.1594937365 1.0000000000
|
|
21 5 5 1 1
|
|
1.6265066806 1.0000000000
|
|
22 6 6 1 1
|
|
7.8989122470 1.0000000000
|
|
|
|
# RI basis set for Er, GTH-PBE-q22 pseudo, relative accuracy of RI-MP2: 2.9e-04
|
|
Er RI_140_6_5_5_3_3_3_1_2.9e-04
|
|
26
|
|
1 0 0 1 1
|
|
0.1240748373 1.0000000000
|
|
2 0 0 1 1
|
|
0.2377601569 1.0000000000
|
|
3 0 0 1 1
|
|
0.6565466785 1.0000000000
|
|
4 0 0 1 1
|
|
2.0051149851 1.0000000000
|
|
5 0 0 1 1
|
|
3.5993952414 1.0000000000
|
|
6 0 0 1 1
|
|
8.6843830052 1.0000000000
|
|
7 1 1 1 1
|
|
0.1445700153 1.0000000000
|
|
8 1 1 1 1
|
|
0.4511255655 1.0000000000
|
|
9 1 1 1 1
|
|
0.8975836484 1.0000000000
|
|
10 1 1 1 1
|
|
2.0012911801 1.0000000000
|
|
11 1 1 1 1
|
|
6.9399617109 1.0000000000
|
|
12 2 2 1 1
|
|
0.1396827695 1.0000000000
|
|
13 2 2 1 1
|
|
0.3159311001 1.0000000000
|
|
14 2 2 1 1
|
|
0.7417009570 1.0000000000
|
|
15 2 2 1 1
|
|
1.6811760143 1.0000000000
|
|
16 2 2 1 1
|
|
3.5413655286 1.0000000000
|
|
17 3 3 1 1
|
|
0.2884494974 1.0000000000
|
|
18 3 3 1 1
|
|
1.1500440748 1.0000000000
|
|
19 3 3 1 1
|
|
3.5720254737 1.0000000000
|
|
20 4 4 1 1
|
|
0.3057402744 1.0000000000
|
|
21 4 4 1 1
|
|
1.2465347502 1.0000000000
|
|
22 4 4 1 1
|
|
6.2904757977 1.0000000000
|
|
23 5 5 1 1
|
|
0.1497136519 1.0000000000
|
|
24 5 5 1 1
|
|
0.9377345294 1.0000000000
|
|
25 5 5 1 1
|
|
3.3629123818 1.0000000000
|
|
26 6 6 1 1
|
|
8.5368259901 1.0000000000
|
|
|
|
# RI basis set for Tm, GTH-PBE-q23 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
Tm RI_60_1_2_2_2_2_1_0_1.1e-02
|
|
10
|
|
1 0 0 1 1
|
|
0.7994412989 1.0000000000
|
|
2 1 1 1 1
|
|
0.3163313758 1.0000000000
|
|
3 1 1 1 1
|
|
0.8573241471 1.0000000000
|
|
4 2 2 1 1
|
|
0.7418337157 1.0000000000
|
|
5 2 2 1 1
|
|
2.8683031666 1.0000000000
|
|
6 3 3 1 1
|
|
0.6316896029 1.0000000000
|
|
7 3 3 1 1
|
|
2.1852267569 1.0000000000
|
|
8 4 4 1 1
|
|
0.8284835884 1.0000000000
|
|
9 4 4 1 1
|
|
6.4816031026 1.0000000000
|
|
10 5 5 1 1
|
|
5.0151475380 1.0000000000
|
|
|
|
# RI basis set for Tm, GTH-PBE-q23 pseudo, relative accuracy of RI-MP2: 5.5e-03
|
|
Tm RI_70_4_4_3_3_2_0_0_5.5e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.2075993201 1.0000000000
|
|
2 0 0 1 1
|
|
0.6130760236 1.0000000000
|
|
3 0 0 1 1
|
|
1.5587995828 1.0000000000
|
|
4 0 0 1 1
|
|
3.8083461931 1.0000000000
|
|
5 1 1 1 1
|
|
0.1657192941 1.0000000000
|
|
6 1 1 1 1
|
|
0.8307836652 1.0000000000
|
|
7 1 1 1 1
|
|
1.2888216275 1.0000000000
|
|
8 1 1 1 1
|
|
6.2748026296 1.0000000000
|
|
9 2 2 1 1
|
|
0.2890286989 1.0000000000
|
|
10 2 2 1 1
|
|
1.1271731451 1.0000000000
|
|
11 2 2 1 1
|
|
2.4337904815 1.0000000000
|
|
12 3 3 1 1
|
|
0.2754987598 1.0000000000
|
|
13 3 3 1 1
|
|
1.0812434604 1.0000000000
|
|
14 3 3 1 1
|
|
2.8785808860 1.0000000000
|
|
15 4 4 1 1
|
|
1.2101593293 1.0000000000
|
|
16 4 4 1 1
|
|
4.1433330284 1.0000000000
|
|
|
|
# RI basis set for Tm, GTH-PBE-q23 pseudo, relative accuracy of RI-MP2: 2.7e-03
|
|
Tm RI_100_3_4_3_3_3_2_0_2.7e-03
|
|
18
|
|
1 0 0 1 1
|
|
0.2346433622 1.0000000000
|
|
2 0 0 1 1
|
|
1.0377415430 1.0000000000
|
|
3 0 0 1 1
|
|
1.8487872742 1.0000000000
|
|
4 1 1 1 1
|
|
0.1676826444 1.0000000000
|
|
5 1 1 1 1
|
|
0.8199536292 1.0000000000
|
|
6 1 1 1 1
|
|
1.2398974140 1.0000000000
|
|
7 1 1 1 1
|
|
5.5732150448 1.0000000000
|
|
8 2 2 1 1
|
|
0.2783476755 1.0000000000
|
|
9 2 2 1 1
|
|
1.1709103071 1.0000000000
|
|
10 2 2 1 1
|
|
2.7528719715 1.0000000000
|
|
11 3 3 1 1
|
|
0.3128547754 1.0000000000
|
|
12 3 3 1 1
|
|
1.3163152465 1.0000000000
|
|
13 3 3 1 1
|
|
3.4119045243 1.0000000000
|
|
14 4 4 1 1
|
|
0.3300448553 1.0000000000
|
|
15 4 4 1 1
|
|
1.4054816009 1.0000000000
|
|
16 4 4 1 1
|
|
4.5335652140 1.0000000000
|
|
17 5 5 1 1
|
|
0.3358627799 1.0000000000
|
|
18 5 5 1 1
|
|
2.3858508501 1.0000000000
|
|
|
|
# RI basis set for Tm, GTH-PBE-q23 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Tm RI_130_4_4_4_3_3_3_1_1.1e-03
|
|
22
|
|
1 0 0 1 1
|
|
0.1686391112 1.0000000000
|
|
2 0 0 1 1
|
|
0.7652406795 1.0000000000
|
|
3 0 0 1 1
|
|
1.7006619752 1.0000000000
|
|
4 0 0 1 1
|
|
7.8525913082 1.0000000000
|
|
5 1 1 1 1
|
|
0.1621160218 1.0000000000
|
|
6 1 1 1 1
|
|
0.7748209957 1.0000000000
|
|
7 1 1 1 1
|
|
1.6657853136 1.0000000000
|
|
8 1 1 1 1
|
|
6.4646872448 1.0000000000
|
|
9 2 2 1 1
|
|
0.1457086505 1.0000000000
|
|
10 2 2 1 1
|
|
0.4278152257 1.0000000000
|
|
11 2 2 1 1
|
|
1.2104569786 1.0000000000
|
|
12 2 2 1 1
|
|
3.4745996505 1.0000000000
|
|
13 3 3 1 1
|
|
0.2898807395 1.0000000000
|
|
14 3 3 1 1
|
|
1.0752168795 1.0000000000
|
|
15 3 3 1 1
|
|
2.8592319949 1.0000000000
|
|
16 4 4 1 1
|
|
0.1923662237 1.0000000000
|
|
17 4 4 1 1
|
|
1.1597700958 1.0000000000
|
|
18 4 4 1 1
|
|
4.7955995612 1.0000000000
|
|
19 5 5 1 1
|
|
0.1860352770 1.0000000000
|
|
20 5 5 1 1
|
|
0.9962965290 1.0000000000
|
|
21 5 5 1 1
|
|
3.5863567297 1.0000000000
|
|
22 6 6 1 1
|
|
8.4504852587 1.0000000000
|
|
|
|
# RI basis set for Tm, GTH-PBE-q23 pseudo, relative accuracy of RI-MP2: 4.9e-04
|
|
Tm RI_140_7_4_4_4_3_3_1_4.9e-04
|
|
26
|
|
1 0 0 1 1
|
|
0.1158005609 1.0000000000
|
|
2 0 0 1 1
|
|
0.2518261649 1.0000000000
|
|
3 0 0 1 1
|
|
0.5468111653 1.0000000000
|
|
4 0 0 1 1
|
|
1.1798757844 1.0000000000
|
|
5 0 0 1 1
|
|
2.5267210822 1.0000000000
|
|
6 0 0 1 1
|
|
5.4592217998 1.0000000000
|
|
7 0 0 1 1
|
|
11.9503804583 1.0000000000
|
|
8 1 1 1 1
|
|
0.1897101550 1.0000000000
|
|
9 1 1 1 1
|
|
0.8171392886 1.0000000000
|
|
10 1 1 1 1
|
|
1.4111550823 1.0000000000
|
|
11 1 1 1 1
|
|
5.2839728681 1.0000000000
|
|
12 2 2 1 1
|
|
0.1706597511 1.0000000000
|
|
13 2 2 1 1
|
|
0.5180209899 1.0000000000
|
|
14 2 2 1 1
|
|
1.3355194555 1.0000000000
|
|
15 2 2 1 1
|
|
3.6835412040 1.0000000000
|
|
16 3 3 1 1
|
|
0.2124424137 1.0000000000
|
|
17 3 3 1 1
|
|
0.8306750569 1.0000000000
|
|
18 3 3 1 1
|
|
2.3243970580 1.0000000000
|
|
19 3 3 1 1
|
|
6.8820833045 1.0000000000
|
|
20 4 4 1 1
|
|
0.3008171396 1.0000000000
|
|
21 4 4 1 1
|
|
1.4098654311 1.0000000000
|
|
22 4 4 1 1
|
|
5.8309784301 1.0000000000
|
|
23 5 5 1 1
|
|
0.1854607357 1.0000000000
|
|
24 5 5 1 1
|
|
1.0094845163 1.0000000000
|
|
25 5 5 1 1
|
|
3.3593437764 1.0000000000
|
|
26 6 6 1 1
|
|
8.2405782811 1.0000000000
|
|
|
|
# RI basis set for Yb, GTH-PBE-q24 pseudo, relative accuracy of RI-MP2: 1.2e-02
|
|
Yb RI_60_1_2_2_2_2_1_0_1.2e-02
|
|
10
|
|
1 0 0 1 1
|
|
1.7028907619 1.0000000000
|
|
2 1 1 1 1
|
|
0.1606503649 1.0000000000
|
|
3 1 1 1 1
|
|
1.5662409544 1.0000000000
|
|
4 2 2 1 1
|
|
0.4520784097 1.0000000000
|
|
5 2 2 1 1
|
|
2.4124506607 1.0000000000
|
|
6 3 3 1 1
|
|
0.3209034788 1.0000000000
|
|
7 3 3 1 1
|
|
2.3157054280 1.0000000000
|
|
8 4 4 1 1
|
|
0.1808127236 1.0000000000
|
|
9 4 4 1 1
|
|
1.3141831513 1.0000000000
|
|
10 5 5 1 1
|
|
1.1962610138 1.0000000000
|
|
|
|
# RI basis set for Yb, GTH-PBE-q24 pseudo, relative accuracy of RI-MP2: 5.0e-03
|
|
Yb RI_70_3_3_3_2_2_1_0_5.0e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.1969344658 1.0000000000
|
|
2 0 0 1 1
|
|
0.7312286966 1.0000000000
|
|
3 0 0 1 1
|
|
1.4067605050 1.0000000000
|
|
4 1 1 1 1
|
|
0.1363520230 1.0000000000
|
|
5 1 1 1 1
|
|
1.6045778358 1.0000000000
|
|
6 1 1 1 1
|
|
3.3186129706 1.0000000000
|
|
7 2 2 1 1
|
|
0.2648905115 1.0000000000
|
|
8 2 2 1 1
|
|
1.2728446304 1.0000000000
|
|
9 2 2 1 1
|
|
3.2769309270 1.0000000000
|
|
10 3 3 1 1
|
|
0.8788743558 1.0000000000
|
|
11 3 3 1 1
|
|
2.4632869286 1.0000000000
|
|
12 4 4 1 1
|
|
0.7642733101 1.0000000000
|
|
13 4 4 1 1
|
|
6.7081072014 1.0000000000
|
|
14 5 5 1 1
|
|
1.2495319831 1.0000000000
|
|
|
|
# RI basis set for Yb, GTH-PBE-q24 pseudo, relative accuracy of RI-MP2: 1.6e-03
|
|
Yb RI_90_4_4_3_3_3_1_0_1.6e-03
|
|
18
|
|
1 0 0 1 1
|
|
0.1076489681 1.0000000000
|
|
2 0 0 1 1
|
|
0.6397972260 1.0000000000
|
|
3 0 0 1 1
|
|
1.6164378678 1.0000000000
|
|
4 0 0 1 1
|
|
5.7079997627 1.0000000000
|
|
5 1 1 1 1
|
|
0.1373420696 1.0000000000
|
|
6 1 1 1 1
|
|
0.7135122335 1.0000000000
|
|
7 1 1 1 1
|
|
1.7073198441 1.0000000000
|
|
8 1 1 1 1
|
|
6.0259693137 1.0000000000
|
|
9 2 2 1 1
|
|
0.3181146317 1.0000000000
|
|
10 2 2 1 1
|
|
1.1631797816 1.0000000000
|
|
11 2 2 1 1
|
|
2.8964790860 1.0000000000
|
|
12 3 3 1 1
|
|
0.2242858298 1.0000000000
|
|
13 3 3 1 1
|
|
0.9834938261 1.0000000000
|
|
14 3 3 1 1
|
|
2.8288697888 1.0000000000
|
|
15 4 4 1 1
|
|
0.1157774387 1.0000000000
|
|
16 4 4 1 1
|
|
0.9501664623 1.0000000000
|
|
17 4 4 1 1
|
|
5.0422820375 1.0000000000
|
|
18 5 5 1 1
|
|
3.7114430770 1.0000000000
|
|
|
|
# RI basis set for Yb, GTH-PBE-q24 pseudo, relative accuracy of RI-MP2: 8.0e-04
|
|
Yb RI_130_4_5_5_5_3_1_1_8.0e-04
|
|
24
|
|
1 0 0 1 1
|
|
0.0859053745 1.0000000000
|
|
2 0 0 1 1
|
|
0.5729237567 1.0000000000
|
|
3 0 0 1 1
|
|
1.0092410217 1.0000000000
|
|
4 0 0 1 1
|
|
7.6889712875 1.0000000000
|
|
5 1 1 1 1
|
|
0.1013789451 1.0000000000
|
|
6 1 1 1 1
|
|
0.4048672113 1.0000000000
|
|
7 1 1 1 1
|
|
1.4554277817 1.0000000000
|
|
8 1 1 1 1
|
|
1.9452199320 1.0000000000
|
|
9 1 1 1 1
|
|
7.2809688430 1.0000000000
|
|
10 2 2 1 1
|
|
0.1007633740 1.0000000000
|
|
11 2 2 1 1
|
|
0.4095853179 1.0000000000
|
|
12 2 2 1 1
|
|
1.2036356815 1.0000000000
|
|
13 2 2 1 1
|
|
4.3075605465 1.0000000000
|
|
14 2 2 1 1
|
|
6.9884077066 1.0000000000
|
|
15 3 3 1 1
|
|
0.0931044540 1.0000000000
|
|
16 3 3 1 1
|
|
0.2937311139 1.0000000000
|
|
17 3 3 1 1
|
|
1.0305167804 1.0000000000
|
|
18 3 3 1 1
|
|
1.8899920506 1.0000000000
|
|
19 3 3 1 1
|
|
6.1510847863 1.0000000000
|
|
20 4 4 1 1
|
|
0.1365770977 1.0000000000
|
|
21 4 4 1 1
|
|
0.9369698447 1.0000000000
|
|
22 4 4 1 1
|
|
6.0753796102 1.0000000000
|
|
23 5 5 1 1
|
|
2.9359621307 1.0000000000
|
|
24 6 6 1 1
|
|
7.7217559085 1.0000000000
|
|
|
|
# RI basis set for Yb, GTH-PBE-q24 pseudo, relative accuracy of RI-MP2: 3.7e-04
|
|
Yb RI_140_7_4_4_4_3_3_1_3.7e-04
|
|
26
|
|
1 0 0 1 1
|
|
0.0786196282 1.0000000000
|
|
2 0 0 1 1
|
|
0.1854767336 1.0000000000
|
|
3 0 0 1 1
|
|
0.4336892895 1.0000000000
|
|
4 0 0 1 1
|
|
1.0135563063 1.0000000000
|
|
5 0 0 1 1
|
|
2.3720673779 1.0000000000
|
|
6 0 0 1 1
|
|
5.3921686034 1.0000000000
|
|
7 0 0 1 1
|
|
12.4877417427 1.0000000000
|
|
8 1 1 1 1
|
|
0.1115209524 1.0000000000
|
|
9 1 1 1 1
|
|
0.4861547396 1.0000000000
|
|
10 1 1 1 1
|
|
1.7051669357 1.0000000000
|
|
11 1 1 1 1
|
|
3.9171062288 1.0000000000
|
|
12 2 2 1 1
|
|
0.0946227411 1.0000000000
|
|
13 2 2 1 1
|
|
0.4744553650 1.0000000000
|
|
14 2 2 1 1
|
|
1.4610866714 1.0000000000
|
|
15 2 2 1 1
|
|
3.6348899478 1.0000000000
|
|
16 3 3 1 1
|
|
0.1230983132 1.0000000000
|
|
17 3 3 1 1
|
|
0.6783458607 1.0000000000
|
|
18 3 3 1 1
|
|
2.4965688335 1.0000000000
|
|
19 3 3 1 1
|
|
5.7323806087 1.0000000000
|
|
20 4 4 1 1
|
|
0.1358693771 1.0000000000
|
|
21 4 4 1 1
|
|
0.8586467534 1.0000000000
|
|
22 4 4 1 1
|
|
5.9114870794 1.0000000000
|
|
23 5 5 1 1
|
|
0.1222946805 1.0000000000
|
|
24 5 5 1 1
|
|
0.8444587428 1.0000000000
|
|
25 5 5 1 1
|
|
3.2837571958 1.0000000000
|
|
26 6 6 1 1
|
|
8.3345499305 1.0000000000
|
|
|
|
# RI basis set for Lu, GTH-PBE-q26 pseudo, relative accuracy of RI-MP2: 9.9e-03
|
|
Lu RI_60_1_2_2_2_2_1_0_9.9e-03
|
|
10
|
|
1 0 0 1 1
|
|
1.4456174427 1.0000000000
|
|
2 1 1 1 1
|
|
0.1650519770 1.0000000000
|
|
3 1 1 1 1
|
|
1.2722694181 1.0000000000
|
|
4 2 2 1 1
|
|
0.2673586324 1.0000000000
|
|
5 2 2 1 1
|
|
2.7333466145 1.0000000000
|
|
6 3 3 1 1
|
|
0.3249548603 1.0000000000
|
|
7 3 3 1 1
|
|
2.0120258829 1.0000000000
|
|
8 4 4 1 1
|
|
0.3424478974 1.0000000000
|
|
9 4 4 1 1
|
|
1.0634402658 1.0000000000
|
|
10 5 5 1 1
|
|
1.3935522059 1.0000000000
|
|
|
|
# RI basis set for Lu, GTH-PBE-q26 pseudo, relative accuracy of RI-MP2: 4.6e-03
|
|
Lu RI_70_5_3_3_3_1_1_0_4.6e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.1144480787 1.0000000000
|
|
2 0 0 1 1
|
|
0.3733799073 1.0000000000
|
|
3 0 0 1 1
|
|
1.1610294126 1.0000000000
|
|
4 0 0 1 1
|
|
3.1449451934 1.0000000000
|
|
5 0 0 1 1
|
|
11.4907272599 1.0000000000
|
|
6 1 1 1 1
|
|
0.1486430757 1.0000000000
|
|
7 1 1 1 1
|
|
0.5675263074 1.0000000000
|
|
8 1 1 1 1
|
|
1.1458073960 1.0000000000
|
|
9 2 2 1 1
|
|
0.1728752095 1.0000000000
|
|
10 2 2 1 1
|
|
1.1200205708 1.0000000000
|
|
11 2 2 1 1
|
|
2.7764054313 1.0000000000
|
|
12 3 3 1 1
|
|
0.2153858102 1.0000000000
|
|
13 3 3 1 1
|
|
1.4621718331 1.0000000000
|
|
14 3 3 1 1
|
|
5.2340024497 1.0000000000
|
|
15 4 4 1 1
|
|
6.2574332438 1.0000000000
|
|
16 5 5 1 1
|
|
2.0987028493 1.0000000000
|
|
|
|
# RI basis set for Lu, GTH-PBE-q26 pseudo, relative accuracy of RI-MP2: 1.6e-03
|
|
Lu RI_90_4_4_3_3_3_1_0_1.6e-03
|
|
18
|
|
1 0 0 1 1
|
|
0.1513008630 1.0000000000
|
|
2 0 0 1 1
|
|
0.7765233773 1.0000000000
|
|
3 0 0 1 1
|
|
1.8987438590 1.0000000000
|
|
4 0 0 1 1
|
|
9.9571463437 1.0000000000
|
|
5 1 1 1 1
|
|
0.1541560929 1.0000000000
|
|
6 1 1 1 1
|
|
0.5611880413 1.0000000000
|
|
7 1 1 1 1
|
|
0.8889941643 1.0000000000
|
|
8 1 1 1 1
|
|
3.4175343920 1.0000000000
|
|
9 2 2 1 1
|
|
0.2027691746 1.0000000000
|
|
10 2 2 1 1
|
|
1.1495435252 1.0000000000
|
|
11 2 2 1 1
|
|
2.8982814603 1.0000000000
|
|
12 3 3 1 1
|
|
0.2467625277 1.0000000000
|
|
13 3 3 1 1
|
|
1.4614764335 1.0000000000
|
|
14 3 3 1 1
|
|
5.8956856397 1.0000000000
|
|
15 4 4 1 1
|
|
0.2084949047 1.0000000000
|
|
16 4 4 1 1
|
|
0.6177196886 1.0000000000
|
|
17 4 4 1 1
|
|
5.8579566737 1.0000000000
|
|
18 5 5 1 1
|
|
2.1316305076 1.0000000000
|
|
|
|
# RI basis set for Lu, GTH-PBE-q26 pseudo, relative accuracy of RI-MP2: 6.6e-04
|
|
Lu RI_110_4_5_5_4_3_1_0_6.6e-04
|
|
22
|
|
1 0 0 1 1
|
|
0.1839035504 1.0000000000
|
|
2 0 0 1 1
|
|
0.8736799185 1.0000000000
|
|
3 0 0 1 1
|
|
1.8241146726 1.0000000000
|
|
4 0 0 1 1
|
|
7.2929992074 1.0000000000
|
|
5 1 1 1 1
|
|
0.1215217233 1.0000000000
|
|
6 1 1 1 1
|
|
0.3703068420 1.0000000000
|
|
7 1 1 1 1
|
|
1.2645109971 1.0000000000
|
|
8 1 1 1 1
|
|
2.4442120336 1.0000000000
|
|
9 1 1 1 1
|
|
8.4045979499 1.0000000000
|
|
10 2 2 1 1
|
|
0.1511557021 1.0000000000
|
|
11 2 2 1 1
|
|
0.4416586736 1.0000000000
|
|
12 2 2 1 1
|
|
1.1441592638 1.0000000000
|
|
13 2 2 1 1
|
|
2.8791062285 1.0000000000
|
|
14 2 2 1 1
|
|
8.7253614927 1.0000000000
|
|
15 3 3 1 1
|
|
0.1742002714 1.0000000000
|
|
16 3 3 1 1
|
|
0.8872357441 1.0000000000
|
|
17 3 3 1 1
|
|
1.6897009737 1.0000000000
|
|
18 3 3 1 1
|
|
7.6435421144 1.0000000000
|
|
19 4 4 1 1
|
|
0.1900108504 1.0000000000
|
|
20 4 4 1 1
|
|
0.7305930530 1.0000000000
|
|
21 4 4 1 1
|
|
5.4083551911 1.0000000000
|
|
22 5 5 1 1
|
|
2.4800841030 1.0000000000
|
|
|
|
# RI basis set for Lu, GTH-PBE-q26 pseudo, relative accuracy of RI-MP2: 3.2e-04
|
|
Lu RI_130_7_5_4_4_4_1_1_3.2e-04
|
|
26
|
|
1 0 0 1 1
|
|
0.1312291065 1.0000000000
|
|
2 0 0 1 1
|
|
0.2917325928 1.0000000000
|
|
3 0 0 1 1
|
|
0.6118022712 1.0000000000
|
|
4 0 0 1 1
|
|
1.3082471010 1.0000000000
|
|
5 0 0 1 1
|
|
2.8195764135 1.0000000000
|
|
6 0 0 1 1
|
|
5.9908883312 1.0000000000
|
|
7 0 0 1 1
|
|
12.9521806636 1.0000000000
|
|
8 1 1 1 1
|
|
0.1186757686 1.0000000000
|
|
9 1 1 1 1
|
|
0.3261016652 1.0000000000
|
|
10 1 1 1 1
|
|
1.3103645078 1.0000000000
|
|
11 1 1 1 1
|
|
2.3331669630 1.0000000000
|
|
12 1 1 1 1
|
|
7.5643895309 1.0000000000
|
|
13 2 2 1 1
|
|
0.1426085893 1.0000000000
|
|
14 2 2 1 1
|
|
0.4248250051 1.0000000000
|
|
15 2 2 1 1
|
|
1.0800528224 1.0000000000
|
|
16 2 2 1 1
|
|
3.6193598024 1.0000000000
|
|
17 3 3 1 1
|
|
0.1704989091 1.0000000000
|
|
18 3 3 1 1
|
|
0.6275677961 1.0000000000
|
|
19 3 3 1 1
|
|
1.7983001884 1.0000000000
|
|
20 3 3 1 1
|
|
7.5906577465 1.0000000000
|
|
21 4 4 1 1
|
|
0.1972272005 1.0000000000
|
|
22 4 4 1 1
|
|
0.8849520794 1.0000000000
|
|
23 4 4 1 1
|
|
3.4290039532 1.0000000000
|
|
24 4 4 1 1
|
|
6.8787388776 1.0000000000
|
|
25 5 5 1 1
|
|
2.5104100255 1.0000000000
|
|
26 6 6 1 1
|
|
9.3809420430 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.8e-02
|
|
Hf RI_32_2_2_2_2_0_0_0_1.8e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.2624168202 1.0000000000
|
|
2 0 0 1 1
|
|
0.9230470373 1.0000000000
|
|
3 1 1 1 1
|
|
0.1720255064 1.0000000000
|
|
4 1 1 1 1
|
|
0.9454939527 1.0000000000
|
|
5 2 2 1 1
|
|
0.2568857227 1.0000000000
|
|
6 2 2 1 1
|
|
1.3840623944 1.0000000000
|
|
7 3 3 1 1
|
|
0.2822675445 1.0000000000
|
|
8 3 3 1 1
|
|
1.7041675370 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 8.9e-03
|
|
Hf RI_48_3_3_3_3_0_0_0_8.9e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.1326423483 1.0000000000
|
|
2 0 0 1 1
|
|
0.2719432699 1.0000000000
|
|
3 0 0 1 1
|
|
0.7429264391 1.0000000000
|
|
4 1 1 1 1
|
|
0.1804031535 1.0000000000
|
|
5 1 1 1 1
|
|
0.5352463000 1.0000000000
|
|
6 1 1 1 1
|
|
0.7631360502 1.0000000000
|
|
7 2 2 1 1
|
|
0.2098208369 1.0000000000
|
|
8 2 2 1 1
|
|
0.3433831802 1.0000000000
|
|
9 2 2 1 1
|
|
1.7987640053 1.0000000000
|
|
10 3 3 1 1
|
|
0.2360047595 1.0000000000
|
|
11 3 3 1 1
|
|
0.3887755034 1.0000000000
|
|
12 3 3 1 1
|
|
1.6939306070 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.6e-03
|
|
Hf RI_50_3_3_3_2_1_0_0_2.6e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.1383558652 1.0000000000
|
|
2 0 0 1 1
|
|
0.3633937680 1.0000000000
|
|
3 0 0 1 1
|
|
0.9443391353 1.0000000000
|
|
4 1 1 1 1
|
|
0.1739608608 1.0000000000
|
|
5 1 1 1 1
|
|
0.7429847480 1.0000000000
|
|
6 1 1 1 1
|
|
1.0121790173 1.0000000000
|
|
7 2 2 1 1
|
|
0.2589610640 1.0000000000
|
|
8 2 2 1 1
|
|
0.5131410890 1.0000000000
|
|
9 2 2 1 1
|
|
1.3589712175 1.0000000000
|
|
10 3 3 1 1
|
|
0.3048081576 1.0000000000
|
|
11 3 3 1 1
|
|
1.2642508551 1.0000000000
|
|
12 4 4 1 1
|
|
1.1686908960 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.2e-03
|
|
Hf RI_61_4_4_3_3_1_0_0_1.2e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1003472871 1.0000000000
|
|
2 0 0 1 1
|
|
0.3642698457 1.0000000000
|
|
3 0 0 1 1
|
|
0.9939032375 1.0000000000
|
|
4 0 0 1 1
|
|
1.7453798463 1.0000000000
|
|
5 1 1 1 1
|
|
0.1413670405 1.0000000000
|
|
6 1 1 1 1
|
|
0.5195869273 1.0000000000
|
|
7 1 1 1 1
|
|
0.8829952146 1.0000000000
|
|
8 1 1 1 1
|
|
2.5159898351 1.0000000000
|
|
9 2 2 1 1
|
|
0.1598895745 1.0000000000
|
|
10 2 2 1 1
|
|
0.7189957454 1.0000000000
|
|
11 2 2 1 1
|
|
1.0713233643 1.0000000000
|
|
12 3 3 1 1
|
|
0.1787578266 1.0000000000
|
|
13 3 3 1 1
|
|
0.6979193777 1.0000000000
|
|
14 3 3 1 1
|
|
1.2957692147 1.0000000000
|
|
15 4 4 1 1
|
|
1.1574605420 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 5.6e-04
|
|
Hf RI_73_5_4_3_3_1_1_0_5.6e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1134632047 1.0000000000
|
|
2 0 0 1 1
|
|
0.4488667732 1.0000000000
|
|
3 0 0 1 1
|
|
0.8930202950 1.0000000000
|
|
4 0 0 1 1
|
|
1.5683873082 1.0000000000
|
|
5 0 0 1 1
|
|
3.5566047665 1.0000000000
|
|
6 1 1 1 1
|
|
0.1449136961 1.0000000000
|
|
7 1 1 1 1
|
|
0.3259773911 1.0000000000
|
|
8 1 1 1 1
|
|
1.1613124986 1.0000000000
|
|
9 1 1 1 1
|
|
1.8032797582 1.0000000000
|
|
10 2 2 1 1
|
|
0.1808930708 1.0000000000
|
|
11 2 2 1 1
|
|
0.6127073119 1.0000000000
|
|
12 2 2 1 1
|
|
1.1879606290 1.0000000000
|
|
13 3 3 1 1
|
|
0.1787764031 1.0000000000
|
|
14 3 3 1 1
|
|
0.4694793810 1.0000000000
|
|
15 3 3 1 1
|
|
1.4915143336 1.0000000000
|
|
16 4 4 1 1
|
|
1.1666318446 1.0000000000
|
|
17 5 5 1 1
|
|
0.6639615823 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.6e-04
|
|
Hf RI_81_5_5_4_3_1_1_0_2.6e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1108618968 1.0000000000
|
|
2 0 0 1 1
|
|
0.3601168523 1.0000000000
|
|
3 0 0 1 1
|
|
0.7704713132 1.0000000000
|
|
4 0 0 1 1
|
|
1.4862102880 1.0000000000
|
|
5 0 0 1 1
|
|
3.4418234604 1.0000000000
|
|
6 1 1 1 1
|
|
0.1552269588 1.0000000000
|
|
7 1 1 1 1
|
|
0.3819276004 1.0000000000
|
|
8 1 1 1 1
|
|
0.8621025141 1.0000000000
|
|
9 1 1 1 1
|
|
1.7958529280 1.0000000000
|
|
10 1 1 1 1
|
|
4.1778600983 1.0000000000
|
|
11 2 2 1 1
|
|
0.1241059406 1.0000000000
|
|
12 2 2 1 1
|
|
0.2841046204 1.0000000000
|
|
13 2 2 1 1
|
|
0.6535098457 1.0000000000
|
|
14 2 2 1 1
|
|
1.4830711247 1.0000000000
|
|
15 3 3 1 1
|
|
0.2030641533 1.0000000000
|
|
16 3 3 1 1
|
|
0.5269888261 1.0000000000
|
|
17 3 3 1 1
|
|
1.4377738628 1.0000000000
|
|
18 4 4 1 1
|
|
1.1783779795 1.0000000000
|
|
19 5 5 1 1
|
|
0.6971458971 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.2e-04
|
|
Hf RI_88_6_4_4_3_2_1_0_1.2e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.1494117407 1.0000000000
|
|
2 0 0 1 1
|
|
0.3111956388 1.0000000000
|
|
3 0 0 1 1
|
|
0.6138510376 1.0000000000
|
|
4 0 0 1 1
|
|
1.1652597272 1.0000000000
|
|
5 0 0 1 1
|
|
2.2676536608 1.0000000000
|
|
6 0 0 1 1
|
|
4.4775981366 1.0000000000
|
|
7 1 1 1 1
|
|
0.1711214796 1.0000000000
|
|
8 1 1 1 1
|
|
0.3836331934 1.0000000000
|
|
9 1 1 1 1
|
|
0.8206065607 1.0000000000
|
|
10 1 1 1 1
|
|
1.4179851665 1.0000000000
|
|
11 2 2 1 1
|
|
0.1473081334 1.0000000000
|
|
12 2 2 1 1
|
|
0.3743197839 1.0000000000
|
|
13 2 2 1 1
|
|
0.8900630355 1.0000000000
|
|
14 2 2 1 1
|
|
1.6720834047 1.0000000000
|
|
15 3 3 1 1
|
|
0.2078371527 1.0000000000
|
|
16 3 3 1 1
|
|
0.5296904315 1.0000000000
|
|
17 3 3 1 1
|
|
1.2075729900 1.0000000000
|
|
18 4 4 1 1
|
|
0.2684629594 1.0000000000
|
|
19 4 4 1 1
|
|
1.1564278178 1.0000000000
|
|
20 5 5 1 1
|
|
0.6612129389 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 5.7e-05
|
|
Hf RI_96_6_5_5_3_2_1_0_5.7e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1471120326 1.0000000000
|
|
2 0 0 1 1
|
|
0.2994448978 1.0000000000
|
|
3 0 0 1 1
|
|
0.6011133341 1.0000000000
|
|
4 0 0 1 1
|
|
1.1745315727 1.0000000000
|
|
5 0 0 1 1
|
|
2.2893899613 1.0000000000
|
|
6 0 0 1 1
|
|
4.4688851787 1.0000000000
|
|
7 1 1 1 1
|
|
0.1518996406 1.0000000000
|
|
8 1 1 1 1
|
|
0.3755269922 1.0000000000
|
|
9 1 1 1 1
|
|
0.8555488760 1.0000000000
|
|
10 1 1 1 1
|
|
1.7188640611 1.0000000000
|
|
11 1 1 1 1
|
|
4.0658485676 1.0000000000
|
|
12 2 2 1 1
|
|
0.1404931175 1.0000000000
|
|
13 2 2 1 1
|
|
0.2990722675 1.0000000000
|
|
14 2 2 1 1
|
|
0.7748065007 1.0000000000
|
|
15 2 2 1 1
|
|
1.6581395459 1.0000000000
|
|
16 2 2 1 1
|
|
4.2537488509 1.0000000000
|
|
17 3 3 1 1
|
|
0.1960520101 1.0000000000
|
|
18 3 3 1 1
|
|
0.5360308773 1.0000000000
|
|
19 3 3 1 1
|
|
1.4565907029 1.0000000000
|
|
20 4 4 1 1
|
|
0.4111992568 1.0000000000
|
|
21 4 4 1 1
|
|
1.1473296138 1.0000000000
|
|
22 5 5 1 1
|
|
0.7302646309 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.8e-05
|
|
Hf RI_105_6_6_4_3_2_2_0_1.8e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1453422312 1.0000000000
|
|
2 0 0 1 1
|
|
0.3070932613 1.0000000000
|
|
3 0 0 1 1
|
|
0.6169002463 1.0000000000
|
|
4 0 0 1 1
|
|
1.1846216152 1.0000000000
|
|
5 0 0 1 1
|
|
2.2971443846 1.0000000000
|
|
6 0 0 1 1
|
|
4.4871852379 1.0000000000
|
|
7 1 1 1 1
|
|
0.1438684850 1.0000000000
|
|
8 1 1 1 1
|
|
0.2870980712 1.0000000000
|
|
9 1 1 1 1
|
|
0.5755853777 1.0000000000
|
|
10 1 1 1 1
|
|
1.1415593472 1.0000000000
|
|
11 1 1 1 1
|
|
2.2491039184 1.0000000000
|
|
12 1 1 1 1
|
|
4.4231908149 1.0000000000
|
|
13 2 2 1 1
|
|
0.1407026388 1.0000000000
|
|
14 2 2 1 1
|
|
0.3014868144 1.0000000000
|
|
15 2 2 1 1
|
|
0.8711174865 1.0000000000
|
|
16 2 2 1 1
|
|
1.5601059547 1.0000000000
|
|
17 3 3 1 1
|
|
0.1637167109 1.0000000000
|
|
18 3 3 1 1
|
|
0.5628149768 1.0000000000
|
|
19 3 3 1 1
|
|
1.3758671622 1.0000000000
|
|
20 4 4 1 1
|
|
0.3891057100 1.0000000000
|
|
21 4 4 1 1
|
|
1.1313304833 1.0000000000
|
|
22 5 5 1 1
|
|
0.2853814499 1.0000000000
|
|
23 5 5 1 1
|
|
0.9071311540 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 8.8e-06
|
|
Hf RI_112_7_5_4_3_3_2_0_8.8e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1530645090 1.0000000000
|
|
2 0 0 1 1
|
|
0.2699822891 1.0000000000
|
|
3 0 0 1 1
|
|
0.4728377299 1.0000000000
|
|
4 0 0 1 1
|
|
0.8288997530 1.0000000000
|
|
5 0 0 1 1
|
|
1.4562644668 1.0000000000
|
|
6 0 0 1 1
|
|
2.5531390961 1.0000000000
|
|
7 0 0 1 1
|
|
4.4695943732 1.0000000000
|
|
8 1 1 1 1
|
|
0.1323791058 1.0000000000
|
|
9 1 1 1 1
|
|
0.4185207876 1.0000000000
|
|
10 1 1 1 1
|
|
0.8520564837 1.0000000000
|
|
11 1 1 1 1
|
|
1.3898761755 1.0000000000
|
|
12 1 1 1 1
|
|
3.3890637754 1.0000000000
|
|
13 2 2 1 1
|
|
0.1191649555 1.0000000000
|
|
14 2 2 1 1
|
|
0.2580952117 1.0000000000
|
|
15 2 2 1 1
|
|
0.9317908432 1.0000000000
|
|
16 2 2 1 1
|
|
1.3444765701 1.0000000000
|
|
17 3 3 1 1
|
|
0.1830726333 1.0000000000
|
|
18 3 3 1 1
|
|
0.5896181332 1.0000000000
|
|
19 3 3 1 1
|
|
1.3932124957 1.0000000000
|
|
20 4 4 1 1
|
|
0.2711623857 1.0000000000
|
|
21 4 4 1 1
|
|
0.5720284600 1.0000000000
|
|
22 4 4 1 1
|
|
1.2026875331 1.0000000000
|
|
23 5 5 1 1
|
|
0.2290995510 1.0000000000
|
|
24 5 5 1 1
|
|
0.9128908458 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 4.2e-06
|
|
Hf RI_118_5_6_5_3_3_2_0_4.2e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1021025191 1.0000000000
|
|
2 0 0 1 1
|
|
0.2782507685 1.0000000000
|
|
3 0 0 1 1
|
|
0.6389505568 1.0000000000
|
|
4 0 0 1 1
|
|
1.3468390043 1.0000000000
|
|
5 0 0 1 1
|
|
3.0425390610 1.0000000000
|
|
6 1 1 1 1
|
|
0.1424070291 1.0000000000
|
|
7 1 1 1 1
|
|
0.2819597646 1.0000000000
|
|
8 1 1 1 1
|
|
0.5505196203 1.0000000000
|
|
9 1 1 1 1
|
|
1.1015609298 1.0000000000
|
|
10 1 1 1 1
|
|
2.1993797815 1.0000000000
|
|
11 1 1 1 1
|
|
4.3182478143 1.0000000000
|
|
12 2 2 1 1
|
|
0.1335848255 1.0000000000
|
|
13 2 2 1 1
|
|
0.2683144570 1.0000000000
|
|
14 2 2 1 1
|
|
0.8030612391 1.0000000000
|
|
15 2 2 1 1
|
|
1.4066306111 1.0000000000
|
|
16 2 2 1 1
|
|
3.6176968012 1.0000000000
|
|
17 3 3 1 1
|
|
0.1900715441 1.0000000000
|
|
18 3 3 1 1
|
|
0.5521000795 1.0000000000
|
|
19 3 3 1 1
|
|
1.4404108218 1.0000000000
|
|
20 4 4 1 1
|
|
0.2227386500 1.0000000000
|
|
21 4 4 1 1
|
|
0.4344667202 1.0000000000
|
|
22 4 4 1 1
|
|
1.2959744711 1.0000000000
|
|
23 5 5 1 1
|
|
0.2373082808 1.0000000000
|
|
24 5 5 1 1
|
|
0.8507784596 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.1e-06
|
|
Hf RI_129_6_7_5_4_3_2_0_2.1e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1145070835 1.0000000000
|
|
2 0 0 1 1
|
|
0.2623927025 1.0000000000
|
|
3 0 0 1 1
|
|
0.6709260535 1.0000000000
|
|
4 0 0 1 1
|
|
1.3402878704 1.0000000000
|
|
5 0 0 1 1
|
|
2.5170393400 1.0000000000
|
|
6 0 0 1 1
|
|
4.4926520138 1.0000000000
|
|
7 1 1 1 1
|
|
0.1513371744 1.0000000000
|
|
8 1 1 1 1
|
|
0.2626155789 1.0000000000
|
|
9 1 1 1 1
|
|
0.4669058235 1.0000000000
|
|
10 1 1 1 1
|
|
0.8181130699 1.0000000000
|
|
11 1 1 1 1
|
|
1.4288279924 1.0000000000
|
|
12 1 1 1 1
|
|
2.5165238412 1.0000000000
|
|
13 1 1 1 1
|
|
4.4140996036 1.0000000000
|
|
14 2 2 1 1
|
|
0.1409472689 1.0000000000
|
|
15 2 2 1 1
|
|
0.2367263842 1.0000000000
|
|
16 2 2 1 1
|
|
0.9094099029 1.0000000000
|
|
17 2 2 1 1
|
|
1.2556011643 1.0000000000
|
|
18 2 2 1 1
|
|
3.0031927773 1.0000000000
|
|
19 3 3 1 1
|
|
0.1822793597 1.0000000000
|
|
20 3 3 1 1
|
|
0.5889609692 1.0000000000
|
|
21 3 3 1 1
|
|
1.3719567486 1.0000000000
|
|
22 3 3 1 1
|
|
2.8529667134 1.0000000000
|
|
23 4 4 1 1
|
|
0.1951787410 1.0000000000
|
|
24 4 4 1 1
|
|
0.4186785622 1.0000000000
|
|
25 4 4 1 1
|
|
1.2930373085 1.0000000000
|
|
26 5 5 1 1
|
|
0.2502174637 1.0000000000
|
|
27 5 5 1 1
|
|
0.9242685407 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 9.5e-07
|
|
Hf RI_136_7_6_6_3_3_3_0_9.5e-07
|
|
28
|
|
1 0 0 1 1
|
|
0.1420991130 1.0000000000
|
|
2 0 0 1 1
|
|
0.2597059302 1.0000000000
|
|
3 0 0 1 1
|
|
0.4676834572 1.0000000000
|
|
4 0 0 1 1
|
|
0.8299363750 1.0000000000
|
|
5 0 0 1 1
|
|
1.4637474435 1.0000000000
|
|
6 0 0 1 1
|
|
2.5673249176 1.0000000000
|
|
7 0 0 1 1
|
|
4.4856226354 1.0000000000
|
|
8 1 1 1 1
|
|
0.1355475006 1.0000000000
|
|
9 1 1 1 1
|
|
0.2906831611 1.0000000000
|
|
10 1 1 1 1
|
|
0.5647745592 1.0000000000
|
|
11 1 1 1 1
|
|
1.1380431906 1.0000000000
|
|
12 1 1 1 1
|
|
2.2036360819 1.0000000000
|
|
13 1 1 1 1
|
|
4.2197056990 1.0000000000
|
|
14 2 2 1 1
|
|
0.1424471633 1.0000000000
|
|
15 2 2 1 1
|
|
0.2795277861 1.0000000000
|
|
16 2 2 1 1
|
|
0.5581805063 1.0000000000
|
|
17 2 2 1 1
|
|
1.1251125546 1.0000000000
|
|
18 2 2 1 1
|
|
2.2250684416 1.0000000000
|
|
19 2 2 1 1
|
|
4.4180894882 1.0000000000
|
|
20 3 3 1 1
|
|
0.1821799358 1.0000000000
|
|
21 3 3 1 1
|
|
0.5491413938 1.0000000000
|
|
22 3 3 1 1
|
|
1.4510866164 1.0000000000
|
|
23 4 4 1 1
|
|
0.2088879378 1.0000000000
|
|
24 4 4 1 1
|
|
0.4582240328 1.0000000000
|
|
25 4 4 1 1
|
|
1.3044588758 1.0000000000
|
|
26 5 5 1 1
|
|
0.2317652114 1.0000000000
|
|
27 5 5 1 1
|
|
0.6677450046 1.0000000000
|
|
28 5 5 1 1
|
|
1.7180775586 1.0000000000
|
|
|
|
# RI basis set for Hf, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 4.5e-07
|
|
Hf RI_151_7_7_6_5_4_2_0_4.5e-07
|
|
31
|
|
1 0 0 1 1
|
|
0.1271573445 1.0000000000
|
|
2 0 0 1 1
|
|
0.2416995350 1.0000000000
|
|
3 0 0 1 1
|
|
0.4546055303 1.0000000000
|
|
4 0 0 1 1
|
|
0.8191333057 1.0000000000
|
|
5 0 0 1 1
|
|
1.4663692545 1.0000000000
|
|
6 0 0 1 1
|
|
2.5947293448 1.0000000000
|
|
7 0 0 1 1
|
|
4.5225825990 1.0000000000
|
|
8 1 1 1 1
|
|
0.1399431786 1.0000000000
|
|
9 1 1 1 1
|
|
0.2514013511 1.0000000000
|
|
10 1 1 1 1
|
|
0.4547662683 1.0000000000
|
|
11 1 1 1 1
|
|
0.8044165358 1.0000000000
|
|
12 1 1 1 1
|
|
1.4234209747 1.0000000000
|
|
13 1 1 1 1
|
|
2.5093293503 1.0000000000
|
|
14 1 1 1 1
|
|
4.3950175301 1.0000000000
|
|
15 2 2 1 1
|
|
0.1323925792 1.0000000000
|
|
16 2 2 1 1
|
|
0.2733926175 1.0000000000
|
|
17 2 2 1 1
|
|
0.5669163732 1.0000000000
|
|
18 2 2 1 1
|
|
1.1140516435 1.0000000000
|
|
19 2 2 1 1
|
|
2.1722545181 1.0000000000
|
|
20 2 2 1 1
|
|
4.2284902448 1.0000000000
|
|
21 3 3 1 1
|
|
0.1784517462 1.0000000000
|
|
22 3 3 1 1
|
|
0.2991980750 1.0000000000
|
|
23 3 3 1 1
|
|
0.7349399054 1.0000000000
|
|
24 3 3 1 1
|
|
1.5288178166 1.0000000000
|
|
25 3 3 1 1
|
|
4.2283833060 1.0000000000
|
|
26 4 4 1 1
|
|
0.1867199063 1.0000000000
|
|
27 4 4 1 1
|
|
0.3948111044 1.0000000000
|
|
28 4 4 1 1
|
|
1.2690412663 1.0000000000
|
|
29 4 4 1 1
|
|
2.3335266374 1.0000000000
|
|
30 5 5 1 1
|
|
0.2849159987 1.0000000000
|
|
31 5 5 1 1
|
|
0.9812432529 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.9e-02
|
|
Ta RI_32_2_2_2_2_0_0_0_1.9e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.2445067116 1.0000000000
|
|
2 0 0 1 1
|
|
0.9268463965 1.0000000000
|
|
3 1 1 1 1
|
|
0.2007997691 1.0000000000
|
|
4 1 1 1 1
|
|
1.0401798701 1.0000000000
|
|
5 2 2 1 1
|
|
0.2860006982 1.0000000000
|
|
6 2 2 1 1
|
|
1.4506935478 1.0000000000
|
|
7 3 3 1 1
|
|
0.3066350670 1.0000000000
|
|
8 3 3 1 1
|
|
1.6989582003 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 9.2e-03
|
|
Ta RI_48_3_3_3_3_0_0_0_9.2e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.1923016584 1.0000000000
|
|
2 0 0 1 1
|
|
0.3292725452 1.0000000000
|
|
3 0 0 1 1
|
|
0.5936845758 1.0000000000
|
|
4 1 1 1 1
|
|
0.1933899363 1.0000000000
|
|
5 1 1 1 1
|
|
0.5220710631 1.0000000000
|
|
6 1 1 1 1
|
|
0.8823271460 1.0000000000
|
|
7 2 2 1 1
|
|
0.2599088796 1.0000000000
|
|
8 2 2 1 1
|
|
0.3379981723 1.0000000000
|
|
9 2 2 1 1
|
|
1.8886149310 1.0000000000
|
|
10 3 3 1 1
|
|
0.2216271958 1.0000000000
|
|
11 3 3 1 1
|
|
0.4422875309 1.0000000000
|
|
12 3 3 1 1
|
|
1.8696012335 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.8e-03
|
|
Ta RI_55_4_3_2_2_2_0_0_3.8e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.2168523554 1.0000000000
|
|
2 0 0 1 1
|
|
0.6160285655 1.0000000000
|
|
3 0 0 1 1
|
|
1.5540984868 1.0000000000
|
|
4 0 0 1 1
|
|
4.4434506268 1.0000000000
|
|
5 1 1 1 1
|
|
0.2372667466 1.0000000000
|
|
6 1 1 1 1
|
|
0.5600753041 1.0000000000
|
|
7 1 1 1 1
|
|
0.7508706792 1.0000000000
|
|
8 2 2 1 1
|
|
0.6166050901 1.0000000000
|
|
9 2 2 1 1
|
|
1.2415065798 1.0000000000
|
|
10 3 3 1 1
|
|
0.3315009730 1.0000000000
|
|
11 3 3 1 1
|
|
1.4885158499 1.0000000000
|
|
12 4 4 1 1
|
|
0.1910078826 1.0000000000
|
|
13 4 4 1 1
|
|
1.4531952823 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.7e-03
|
|
Ta RI_61_4_4_3_3_1_0_0_1.7e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1153677534 1.0000000000
|
|
2 0 0 1 1
|
|
0.4099949813 1.0000000000
|
|
3 0 0 1 1
|
|
1.1264384163 1.0000000000
|
|
4 0 0 1 1
|
|
1.7033246206 1.0000000000
|
|
5 1 1 1 1
|
|
0.1815969741 1.0000000000
|
|
6 1 1 1 1
|
|
0.3091287186 1.0000000000
|
|
7 1 1 1 1
|
|
1.2483562649 1.0000000000
|
|
8 1 1 1 1
|
|
2.7486072372 1.0000000000
|
|
9 2 2 1 1
|
|
0.2167729606 1.0000000000
|
|
10 2 2 1 1
|
|
0.5638881670 1.0000000000
|
|
11 2 2 1 1
|
|
1.3176310159 1.0000000000
|
|
12 3 3 1 1
|
|
0.2293699785 1.0000000000
|
|
13 3 3 1 1
|
|
0.4728997228 1.0000000000
|
|
14 3 3 1 1
|
|
1.6537003666 1.0000000000
|
|
15 4 4 1 1
|
|
1.7036845260 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 7.4e-04
|
|
Ta RI_72_4_4_3_3_1_1_0_7.4e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1164178072 1.0000000000
|
|
2 0 0 1 1
|
|
0.4476235230 1.0000000000
|
|
3 0 0 1 1
|
|
1.0053059225 1.0000000000
|
|
4 0 0 1 1
|
|
1.6712300164 1.0000000000
|
|
5 1 1 1 1
|
|
0.1540937879 1.0000000000
|
|
6 1 1 1 1
|
|
0.5334420714 1.0000000000
|
|
7 1 1 1 1
|
|
1.0215954511 1.0000000000
|
|
8 1 1 1 1
|
|
2.7495711780 1.0000000000
|
|
9 2 2 1 1
|
|
0.2137607818 1.0000000000
|
|
10 2 2 1 1
|
|
0.6364536346 1.0000000000
|
|
11 2 2 1 1
|
|
1.2987931439 1.0000000000
|
|
12 3 3 1 1
|
|
0.2233913015 1.0000000000
|
|
13 3 3 1 1
|
|
0.6854986633 1.0000000000
|
|
14 3 3 1 1
|
|
1.5816943007 1.0000000000
|
|
15 4 4 1 1
|
|
1.3794275747 1.0000000000
|
|
16 5 5 1 1
|
|
0.8678770367 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 3.6e-04
|
|
Ta RI_81_5_5_4_3_1_1_0_3.6e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1239553441 1.0000000000
|
|
2 0 0 1 1
|
|
0.3909910387 1.0000000000
|
|
3 0 0 1 1
|
|
0.8973168928 1.0000000000
|
|
4 0 0 1 1
|
|
1.7245065205 1.0000000000
|
|
5 0 0 1 1
|
|
3.8965459275 1.0000000000
|
|
6 1 1 1 1
|
|
0.1654353070 1.0000000000
|
|
7 1 1 1 1
|
|
0.4237566619 1.0000000000
|
|
8 1 1 1 1
|
|
0.9218222344 1.0000000000
|
|
9 1 1 1 1
|
|
1.9388423436 1.0000000000
|
|
10 1 1 1 1
|
|
4.5543143596 1.0000000000
|
|
11 2 2 1 1
|
|
0.1749617342 1.0000000000
|
|
12 2 2 1 1
|
|
0.4379948005 1.0000000000
|
|
13 2 2 1 1
|
|
0.9494180775 1.0000000000
|
|
14 2 2 1 1
|
|
1.6757157329 1.0000000000
|
|
15 3 3 1 1
|
|
0.2111147034 1.0000000000
|
|
16 3 3 1 1
|
|
0.6121509045 1.0000000000
|
|
17 3 3 1 1
|
|
1.4963537381 1.0000000000
|
|
18 4 4 1 1
|
|
1.3609619416 1.0000000000
|
|
19 5 5 1 1
|
|
0.8487109276 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
Ta RI_87_5_4_4_3_2_1_0_1.3e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1446087463 1.0000000000
|
|
2 0 0 1 1
|
|
0.3497759477 1.0000000000
|
|
3 0 0 1 1
|
|
0.7377723615 1.0000000000
|
|
4 0 0 1 1
|
|
1.6727706447 1.0000000000
|
|
5 0 0 1 1
|
|
4.0897508188 1.0000000000
|
|
6 1 1 1 1
|
|
0.1681635670 1.0000000000
|
|
7 1 1 1 1
|
|
0.4624235557 1.0000000000
|
|
8 1 1 1 1
|
|
1.1152519950 1.0000000000
|
|
9 1 1 1 1
|
|
2.4796240279 1.0000000000
|
|
10 2 2 1 1
|
|
0.1559110292 1.0000000000
|
|
11 2 2 1 1
|
|
0.3903998638 1.0000000000
|
|
12 2 2 1 1
|
|
0.9484336049 1.0000000000
|
|
13 2 2 1 1
|
|
2.1615182917 1.0000000000
|
|
14 3 3 1 1
|
|
0.2094765251 1.0000000000
|
|
15 3 3 1 1
|
|
0.6193508554 1.0000000000
|
|
16 3 3 1 1
|
|
1.4628042385 1.0000000000
|
|
17 4 4 1 1
|
|
0.4257464620 1.0000000000
|
|
18 4 4 1 1
|
|
1.2757048036 1.0000000000
|
|
19 5 5 1 1
|
|
0.8037805165 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 6.6e-05
|
|
Ta RI_98_5_6_5_3_2_1_0_6.6e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1551927190 1.0000000000
|
|
2 0 0 1 1
|
|
0.3378382577 1.0000000000
|
|
3 0 0 1 1
|
|
0.6779944078 1.0000000000
|
|
4 0 0 1 1
|
|
1.4701425159 1.0000000000
|
|
5 0 0 1 1
|
|
3.4466752450 1.0000000000
|
|
6 1 1 1 1
|
|
0.1732035661 1.0000000000
|
|
7 1 1 1 1
|
|
0.3184126152 1.0000000000
|
|
8 1 1 1 1
|
|
0.6086216440 1.0000000000
|
|
9 1 1 1 1
|
|
1.2384118287 1.0000000000
|
|
10 1 1 1 1
|
|
2.4825980254 1.0000000000
|
|
11 1 1 1 1
|
|
4.8812908856 1.0000000000
|
|
12 2 2 1 1
|
|
0.1522279763 1.0000000000
|
|
13 2 2 1 1
|
|
0.3158843691 1.0000000000
|
|
14 2 2 1 1
|
|
0.8851738122 1.0000000000
|
|
15 2 2 1 1
|
|
1.6405609187 1.0000000000
|
|
16 2 2 1 1
|
|
4.4194628996 1.0000000000
|
|
17 3 3 1 1
|
|
0.2086140022 1.0000000000
|
|
18 3 3 1 1
|
|
0.6390555915 1.0000000000
|
|
19 3 3 1 1
|
|
1.5076020885 1.0000000000
|
|
20 4 4 1 1
|
|
0.5052014195 1.0000000000
|
|
21 4 4 1 1
|
|
1.2688984606 1.0000000000
|
|
22 5 5 1 1
|
|
0.8657586868 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 2.5e-05
|
|
Ta RI_102_6_5_4_3_2_2_0_2.5e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1690669522 1.0000000000
|
|
2 0 0 1 1
|
|
0.3368727908 1.0000000000
|
|
3 0 0 1 1
|
|
0.6681026642 1.0000000000
|
|
4 0 0 1 1
|
|
1.2985983258 1.0000000000
|
|
5 0 0 1 1
|
|
2.5284230963 1.0000000000
|
|
6 0 0 1 1
|
|
4.9289932998 1.0000000000
|
|
7 1 1 1 1
|
|
0.1520947756 1.0000000000
|
|
8 1 1 1 1
|
|
0.4350455766 1.0000000000
|
|
9 1 1 1 1
|
|
0.9283498495 1.0000000000
|
|
10 1 1 1 1
|
|
1.7080121852 1.0000000000
|
|
11 1 1 1 1
|
|
4.1021211057 1.0000000000
|
|
12 2 2 1 1
|
|
0.1575147261 1.0000000000
|
|
13 2 2 1 1
|
|
0.3224367962 1.0000000000
|
|
14 2 2 1 1
|
|
1.0218937368 1.0000000000
|
|
15 2 2 1 1
|
|
1.3573851631 1.0000000000
|
|
16 3 3 1 1
|
|
0.2028326743 1.0000000000
|
|
17 3 3 1 1
|
|
0.5964753308 1.0000000000
|
|
18 3 3 1 1
|
|
1.4852854955 1.0000000000
|
|
19 4 4 1 1
|
|
0.4747397687 1.0000000000
|
|
20 4 4 1 1
|
|
1.2994522139 1.0000000000
|
|
21 5 5 1 1
|
|
0.5050746797 1.0000000000
|
|
22 5 5 1 1
|
|
1.3931651568 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 9.6e-06
|
|
Ta RI_114_6_6_4_3_3_2_0_9.6e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1627328606 1.0000000000
|
|
2 0 0 1 1
|
|
0.3287524244 1.0000000000
|
|
3 0 0 1 1
|
|
0.6618842591 1.0000000000
|
|
4 0 0 1 1
|
|
1.3018480215 1.0000000000
|
|
5 0 0 1 1
|
|
2.5373686998 1.0000000000
|
|
6 0 0 1 1
|
|
4.9110376470 1.0000000000
|
|
7 1 1 1 1
|
|
0.1654413356 1.0000000000
|
|
8 1 1 1 1
|
|
0.3205996746 1.0000000000
|
|
9 1 1 1 1
|
|
0.6216670803 1.0000000000
|
|
10 1 1 1 1
|
|
1.2317874885 1.0000000000
|
|
11 1 1 1 1
|
|
2.4164895815 1.0000000000
|
|
12 1 1 1 1
|
|
4.7293137716 1.0000000000
|
|
13 2 2 1 1
|
|
0.1401117205 1.0000000000
|
|
14 2 2 1 1
|
|
0.3183603870 1.0000000000
|
|
15 2 2 1 1
|
|
0.9913022697 1.0000000000
|
|
16 2 2 1 1
|
|
1.3202856514 1.0000000000
|
|
17 3 3 1 1
|
|
0.2181188527 1.0000000000
|
|
18 3 3 1 1
|
|
0.7027831162 1.0000000000
|
|
19 3 3 1 1
|
|
1.4505375765 1.0000000000
|
|
20 4 4 1 1
|
|
0.3474266922 1.0000000000
|
|
21 4 4 1 1
|
|
0.8593784573 1.0000000000
|
|
22 4 4 1 1
|
|
1.4525061479 1.0000000000
|
|
23 5 5 1 1
|
|
0.2766345318 1.0000000000
|
|
24 5 5 1 1
|
|
0.9818131633 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 4.8e-06
|
|
Ta RI_120_7_6_5_3_3_2_0_4.8e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1653792891 1.0000000000
|
|
2 0 0 1 1
|
|
0.2928233025 1.0000000000
|
|
3 0 0 1 1
|
|
0.5133417457 1.0000000000
|
|
4 0 0 1 1
|
|
0.9000592487 1.0000000000
|
|
5 0 0 1 1
|
|
1.5864609532 1.0000000000
|
|
6 0 0 1 1
|
|
2.7966356180 1.0000000000
|
|
7 0 0 1 1
|
|
4.9203132499 1.0000000000
|
|
8 1 1 1 1
|
|
0.1688254250 1.0000000000
|
|
9 1 1 1 1
|
|
0.3178601959 1.0000000000
|
|
10 1 1 1 1
|
|
0.6043080434 1.0000000000
|
|
11 1 1 1 1
|
|
1.2176798549 1.0000000000
|
|
12 1 1 1 1
|
|
2.3829037486 1.0000000000
|
|
13 1 1 1 1
|
|
4.6380544234 1.0000000000
|
|
14 2 2 1 1
|
|
0.1372330170 1.0000000000
|
|
15 2 2 1 1
|
|
0.2938010057 1.0000000000
|
|
16 2 2 1 1
|
|
0.9154609453 1.0000000000
|
|
17 2 2 1 1
|
|
1.4266154519 1.0000000000
|
|
18 2 2 1 1
|
|
3.7460834170 1.0000000000
|
|
19 3 3 1 1
|
|
0.2111256663 1.0000000000
|
|
20 3 3 1 1
|
|
0.7062168582 1.0000000000
|
|
21 3 3 1 1
|
|
1.4803712699 1.0000000000
|
|
22 4 4 1 1
|
|
0.2747220941 1.0000000000
|
|
23 4 4 1 1
|
|
0.5206473639 1.0000000000
|
|
24 4 4 1 1
|
|
1.4527394327 1.0000000000
|
|
25 5 5 1 1
|
|
0.2685243679 1.0000000000
|
|
26 5 5 1 1
|
|
0.9723986693 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.9e-06
|
|
Ta RI_130_6_5_5_5_3_2_0_1.9e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1336802616 1.0000000000
|
|
2 0 0 1 1
|
|
0.2998244685 1.0000000000
|
|
3 0 0 1 1
|
|
0.7239683076 1.0000000000
|
|
4 0 0 1 1
|
|
1.4469327209 1.0000000000
|
|
5 0 0 1 1
|
|
2.7393159956 1.0000000000
|
|
6 0 0 1 1
|
|
4.9515033849 1.0000000000
|
|
7 1 1 1 1
|
|
0.1588689784 1.0000000000
|
|
8 1 1 1 1
|
|
0.2962236934 1.0000000000
|
|
9 1 1 1 1
|
|
0.8814585227 1.0000000000
|
|
10 1 1 1 1
|
|
1.4376528650 1.0000000000
|
|
11 1 1 1 1
|
|
2.6043871593 1.0000000000
|
|
12 2 2 1 1
|
|
0.1532571355 1.0000000000
|
|
13 2 2 1 1
|
|
0.2900860280 1.0000000000
|
|
14 2 2 1 1
|
|
0.9799079721 1.0000000000
|
|
15 2 2 1 1
|
|
1.3749884755 1.0000000000
|
|
16 2 2 1 1
|
|
3.3337269167 1.0000000000
|
|
17 3 3 1 1
|
|
0.2034760645 1.0000000000
|
|
18 3 3 1 1
|
|
0.3119406457 1.0000000000
|
|
19 3 3 1 1
|
|
0.9154693566 1.0000000000
|
|
20 3 3 1 1
|
|
1.6823949767 1.0000000000
|
|
21 3 3 1 1
|
|
3.7364181361 1.0000000000
|
|
22 4 4 1 1
|
|
0.2339568402 1.0000000000
|
|
23 4 4 1 1
|
|
0.5010734542 1.0000000000
|
|
24 4 4 1 1
|
|
1.3670358835 1.0000000000
|
|
25 5 5 1 1
|
|
0.3860721278 1.0000000000
|
|
26 5 5 1 1
|
|
1.1939477052 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 8.1e-07
|
|
Ta RI_138_6_6_6_5_3_2_0_8.1e-07
|
|
28
|
|
1 0 0 1 1
|
|
0.1294462185 1.0000000000
|
|
2 0 0 1 1
|
|
0.3029547871 1.0000000000
|
|
3 0 0 1 1
|
|
0.7717423073 1.0000000000
|
|
4 0 0 1 1
|
|
1.5275378507 1.0000000000
|
|
5 0 0 1 1
|
|
2.8749149766 1.0000000000
|
|
6 0 0 1 1
|
|
5.0236902535 1.0000000000
|
|
7 1 1 1 1
|
|
0.1676458162 1.0000000000
|
|
8 1 1 1 1
|
|
0.2631969550 1.0000000000
|
|
9 1 1 1 1
|
|
0.6787503644 1.0000000000
|
|
10 1 1 1 1
|
|
1.3594707152 1.0000000000
|
|
11 1 1 1 1
|
|
2.2777518832 1.0000000000
|
|
12 1 1 1 1
|
|
4.0018939637 1.0000000000
|
|
13 2 2 1 1
|
|
0.1417304233 1.0000000000
|
|
14 2 2 1 1
|
|
0.2946845503 1.0000000000
|
|
15 2 2 1 1
|
|
0.5941253235 1.0000000000
|
|
16 2 2 1 1
|
|
1.1691428796 1.0000000000
|
|
17 2 2 1 1
|
|
2.2773272474 1.0000000000
|
|
18 2 2 1 1
|
|
4.7050122359 1.0000000000
|
|
19 3 3 1 1
|
|
0.1947249012 1.0000000000
|
|
20 3 3 1 1
|
|
0.3064852010 1.0000000000
|
|
21 3 3 1 1
|
|
0.9343937528 1.0000000000
|
|
22 3 3 1 1
|
|
1.5631836466 1.0000000000
|
|
23 3 3 1 1
|
|
4.3652516401 1.0000000000
|
|
24 4 4 1 1
|
|
0.2267603942 1.0000000000
|
|
25 4 4 1 1
|
|
0.4999689433 1.0000000000
|
|
26 4 4 1 1
|
|
1.4147017832 1.0000000000
|
|
27 5 5 1 1
|
|
0.3890144467 1.0000000000
|
|
28 5 5 1 1
|
|
1.1106232715 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 4.0e-07
|
|
Ta RI_154_7_7_7_6_3_2_0_4.0e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.1397591408 1.0000000000
|
|
2 0 0 1 1
|
|
0.2660417202 1.0000000000
|
|
3 0 0 1 1
|
|
0.4997530301 1.0000000000
|
|
4 0 0 1 1
|
|
0.9100137976 1.0000000000
|
|
5 0 0 1 1
|
|
1.6276370736 1.0000000000
|
|
6 0 0 1 1
|
|
2.8708989865 1.0000000000
|
|
7 0 0 1 1
|
|
4.9994433320 1.0000000000
|
|
8 1 1 1 1
|
|
0.1441191393 1.0000000000
|
|
9 1 1 1 1
|
|
0.2678618862 1.0000000000
|
|
10 1 1 1 1
|
|
0.4990335369 1.0000000000
|
|
11 1 1 1 1
|
|
0.8788272796 1.0000000000
|
|
12 1 1 1 1
|
|
1.5652311946 1.0000000000
|
|
13 1 1 1 1
|
|
2.7633388979 1.0000000000
|
|
14 1 1 1 1
|
|
4.7918631943 1.0000000000
|
|
15 2 2 1 1
|
|
0.1481123947 1.0000000000
|
|
16 2 2 1 1
|
|
0.2723170012 1.0000000000
|
|
17 2 2 1 1
|
|
0.4959381151 1.0000000000
|
|
18 2 2 1 1
|
|
0.9050845358 1.0000000000
|
|
19 2 2 1 1
|
|
1.5832142786 1.0000000000
|
|
20 2 2 1 1
|
|
2.7700954495 1.0000000000
|
|
21 2 2 1 1
|
|
4.8896376333 1.0000000000
|
|
22 3 3 1 1
|
|
0.1719275275 1.0000000000
|
|
23 3 3 1 1
|
|
0.3134479804 1.0000000000
|
|
24 3 3 1 1
|
|
0.7554915615 1.0000000000
|
|
25 3 3 1 1
|
|
1.0389466204 1.0000000000
|
|
26 3 3 1 1
|
|
1.9927944357 1.0000000000
|
|
27 3 3 1 1
|
|
4.4962479462 1.0000000000
|
|
28 4 4 1 1
|
|
0.2244663446 1.0000000000
|
|
29 4 4 1 1
|
|
0.5583519905 1.0000000000
|
|
30 4 4 1 1
|
|
1.4197295346 1.0000000000
|
|
31 5 5 1 1
|
|
0.3642749834 1.0000000000
|
|
32 5 5 1 1
|
|
1.1490132528 1.0000000000
|
|
|
|
# RI basis set for Ta, GTH-PBE-q13 pseudo, relative accuracy of RI-MP2: 1.9e-07
|
|
Ta RI_170_7_8_7_5_4_3_0_1.9e-07
|
|
34
|
|
1 0 0 1 1
|
|
0.1318451212 1.0000000000
|
|
2 0 0 1 1
|
|
0.2546052907 1.0000000000
|
|
3 0 0 1 1
|
|
0.4929282888 1.0000000000
|
|
4 0 0 1 1
|
|
0.8935497057 1.0000000000
|
|
5 0 0 1 1
|
|
1.6047388391 1.0000000000
|
|
6 0 0 1 1
|
|
2.8611673230 1.0000000000
|
|
7 0 0 1 1
|
|
5.0052430517 1.0000000000
|
|
8 1 1 1 1
|
|
0.1622971568 1.0000000000
|
|
9 1 1 1 1
|
|
0.2637689133 1.0000000000
|
|
10 1 1 1 1
|
|
0.4311958261 1.0000000000
|
|
11 1 1 1 1
|
|
0.7035358302 1.0000000000
|
|
12 1 1 1 1
|
|
1.1432070643 1.0000000000
|
|
13 1 1 1 1
|
|
1.8605823917 1.0000000000
|
|
14 1 1 1 1
|
|
3.0284793501 1.0000000000
|
|
15 1 1 1 1
|
|
4.9169290251 1.0000000000
|
|
16 2 2 1 1
|
|
0.1452435719 1.0000000000
|
|
17 2 2 1 1
|
|
0.2749205861 1.0000000000
|
|
18 2 2 1 1
|
|
0.5016879442 1.0000000000
|
|
19 2 2 1 1
|
|
0.9058723645 1.0000000000
|
|
20 2 2 1 1
|
|
1.5804729993 1.0000000000
|
|
21 2 2 1 1
|
|
2.7694935107 1.0000000000
|
|
22 2 2 1 1
|
|
4.8882635596 1.0000000000
|
|
23 3 3 1 1
|
|
0.1444618901 1.0000000000
|
|
24 3 3 1 1
|
|
0.2843544651 1.0000000000
|
|
25 3 3 1 1
|
|
0.7486262659 1.0000000000
|
|
26 3 3 1 1
|
|
1.5494206049 1.0000000000
|
|
27 3 3 1 1
|
|
4.3496616598 1.0000000000
|
|
28 4 4 1 1
|
|
0.2170326100 1.0000000000
|
|
29 4 4 1 1
|
|
0.5238371641 1.0000000000
|
|
30 4 4 1 1
|
|
1.4217209838 1.0000000000
|
|
31 4 4 1 1
|
|
4.5498265270 1.0000000000
|
|
32 5 5 1 1
|
|
0.3518262664 1.0000000000
|
|
33 5 5 1 1
|
|
0.9593038503 1.0000000000
|
|
34 5 5 1 1
|
|
2.3163711742 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.9e-02
|
|
W RI_32_2_2_2_2_0_0_0_1.9e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.2705916821 1.0000000000
|
|
2 0 0 1 1
|
|
0.7934209793 1.0000000000
|
|
3 1 1 1 1
|
|
0.2395893948 1.0000000000
|
|
4 1 1 1 1
|
|
1.0483191664 1.0000000000
|
|
5 2 2 1 1
|
|
0.2864092065 1.0000000000
|
|
6 2 2 1 1
|
|
1.5988551771 1.0000000000
|
|
7 3 3 1 1
|
|
0.3322491587 1.0000000000
|
|
8 3 3 1 1
|
|
1.8488609477 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 9.2e-03
|
|
W RI_48_3_3_3_3_0_0_0_9.2e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.1775592469 1.0000000000
|
|
2 0 0 1 1
|
|
0.3089689179 1.0000000000
|
|
3 0 0 1 1
|
|
0.6797098578 1.0000000000
|
|
4 1 1 1 1
|
|
0.1866943965 1.0000000000
|
|
5 1 1 1 1
|
|
0.5232553185 1.0000000000
|
|
6 1 1 1 1
|
|
0.9398061472 1.0000000000
|
|
7 2 2 1 1
|
|
0.2349131617 1.0000000000
|
|
8 2 2 1 1
|
|
0.4360654587 1.0000000000
|
|
9 2 2 1 1
|
|
1.8192800654 1.0000000000
|
|
10 3 3 1 1
|
|
0.2354203596 1.0000000000
|
|
11 3 3 1 1
|
|
0.6547493390 1.0000000000
|
|
12 3 3 1 1
|
|
1.8530056442 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 4.4e-03
|
|
W RI_55_4_3_2_2_2_0_0_4.4e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.2419689822 1.0000000000
|
|
2 0 0 1 1
|
|
0.6810830905 1.0000000000
|
|
3 0 0 1 1
|
|
1.7588914148 1.0000000000
|
|
4 0 0 1 1
|
|
4.8895571596 1.0000000000
|
|
5 1 1 1 1
|
|
0.2611225300 1.0000000000
|
|
6 1 1 1 1
|
|
0.6011313817 1.0000000000
|
|
7 1 1 1 1
|
|
0.8446760527 1.0000000000
|
|
8 2 2 1 1
|
|
0.5543736459 1.0000000000
|
|
9 2 2 1 1
|
|
1.2365391208 1.0000000000
|
|
10 3 3 1 1
|
|
0.3792347260 1.0000000000
|
|
11 3 3 1 1
|
|
1.5435697228 1.0000000000
|
|
12 4 4 1 1
|
|
0.1955069256 1.0000000000
|
|
13 4 4 1 1
|
|
1.7139901127 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.9e-03
|
|
W RI_61_4_4_3_3_1_0_0_1.9e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1216188821 1.0000000000
|
|
2 0 0 1 1
|
|
0.4395196792 1.0000000000
|
|
3 0 0 1 1
|
|
0.8409666668 1.0000000000
|
|
4 0 0 1 1
|
|
1.8274349254 1.0000000000
|
|
5 1 1 1 1
|
|
0.1624804402 1.0000000000
|
|
6 1 1 1 1
|
|
0.3286320507 1.0000000000
|
|
7 1 1 1 1
|
|
1.2891533502 1.0000000000
|
|
8 1 1 1 1
|
|
3.1167170210 1.0000000000
|
|
9 2 2 1 1
|
|
0.2427267859 1.0000000000
|
|
10 2 2 1 1
|
|
0.5795152786 1.0000000000
|
|
11 2 2 1 1
|
|
1.3040037090 1.0000000000
|
|
12 3 3 1 1
|
|
0.2111528350 1.0000000000
|
|
13 3 3 1 1
|
|
0.5372073233 1.0000000000
|
|
14 3 3 1 1
|
|
1.7058802543 1.0000000000
|
|
15 4 4 1 1
|
|
1.6721767861 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 7.2e-04
|
|
W RI_72_4_4_3_3_1_1_0_7.2e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1241183537 1.0000000000
|
|
2 0 0 1 1
|
|
0.4201416842 1.0000000000
|
|
3 0 0 1 1
|
|
0.8304219359 1.0000000000
|
|
4 0 0 1 1
|
|
1.8373170511 1.0000000000
|
|
5 1 1 1 1
|
|
0.1627744276 1.0000000000
|
|
6 1 1 1 1
|
|
0.5045980151 1.0000000000
|
|
7 1 1 1 1
|
|
1.0637772622 1.0000000000
|
|
8 1 1 1 1
|
|
3.0165352866 1.0000000000
|
|
9 2 2 1 1
|
|
0.2112813295 1.0000000000
|
|
10 2 2 1 1
|
|
0.7622297535 1.0000000000
|
|
11 2 2 1 1
|
|
1.2776315043 1.0000000000
|
|
12 3 3 1 1
|
|
0.2237593697 1.0000000000
|
|
13 3 3 1 1
|
|
0.6714809627 1.0000000000
|
|
14 3 3 1 1
|
|
1.6275421605 1.0000000000
|
|
15 4 4 1 1
|
|
1.7003157093 1.0000000000
|
|
16 5 5 1 1
|
|
0.9580240174 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 3.4e-04
|
|
W RI_78_5_4_4_3_1_1_0_3.4e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.1329942837 1.0000000000
|
|
2 0 0 1 1
|
|
0.3452594312 1.0000000000
|
|
3 0 0 1 1
|
|
0.9281674687 1.0000000000
|
|
4 0 0 1 1
|
|
1.9119822510 1.0000000000
|
|
5 0 0 1 1
|
|
4.3359615341 1.0000000000
|
|
6 1 1 1 1
|
|
0.1600607302 1.0000000000
|
|
7 1 1 1 1
|
|
0.4260671196 1.0000000000
|
|
8 1 1 1 1
|
|
1.1089305747 1.0000000000
|
|
9 1 1 1 1
|
|
2.8810056578 1.0000000000
|
|
10 2 2 1 1
|
|
0.1687335305 1.0000000000
|
|
11 2 2 1 1
|
|
0.3803874235 1.0000000000
|
|
12 2 2 1 1
|
|
0.9998989058 1.0000000000
|
|
13 2 2 1 1
|
|
1.9337768338 1.0000000000
|
|
14 3 3 1 1
|
|
0.2170387026 1.0000000000
|
|
15 3 3 1 1
|
|
0.6942532961 1.0000000000
|
|
16 3 3 1 1
|
|
1.5625869769 1.0000000000
|
|
17 4 4 1 1
|
|
1.5471796514 1.0000000000
|
|
18 5 5 1 1
|
|
0.8820675157 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 8.9e-05
|
|
W RI_87_5_4_4_3_2_1_0_8.9e-05
|
|
19
|
|
1 0 0 1 1
|
|
0.1360906963 1.0000000000
|
|
2 0 0 1 1
|
|
0.3037536923 1.0000000000
|
|
3 0 0 1 1
|
|
0.6919962730 1.0000000000
|
|
4 0 0 1 1
|
|
1.6091860651 1.0000000000
|
|
5 0 0 1 1
|
|
3.9442286319 1.0000000000
|
|
6 1 1 1 1
|
|
0.1669609407 1.0000000000
|
|
7 1 1 1 1
|
|
0.5104715067 1.0000000000
|
|
8 1 1 1 1
|
|
1.1662403192 1.0000000000
|
|
9 1 1 1 1
|
|
1.8833187010 1.0000000000
|
|
10 2 2 1 1
|
|
0.1715537056 1.0000000000
|
|
11 2 2 1 1
|
|
0.3718354414 1.0000000000
|
|
12 2 2 1 1
|
|
0.9312880620 1.0000000000
|
|
13 2 2 1 1
|
|
1.7807992059 1.0000000000
|
|
14 3 3 1 1
|
|
0.2461651793 1.0000000000
|
|
15 3 3 1 1
|
|
0.6719756674 1.0000000000
|
|
16 3 3 1 1
|
|
1.7052311374 1.0000000000
|
|
17 4 4 1 1
|
|
0.3779367279 1.0000000000
|
|
18 4 4 1 1
|
|
1.3380993462 1.0000000000
|
|
19 5 5 1 1
|
|
0.9453360291 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 4.0e-05
|
|
W RI_100_7_4_4_3_2_2_0_4.0e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1877448396 1.0000000000
|
|
2 0 0 1 1
|
|
0.3287810003 1.0000000000
|
|
3 0 0 1 1
|
|
0.5685540789 1.0000000000
|
|
4 0 0 1 1
|
|
0.9814352488 1.0000000000
|
|
5 0 0 1 1
|
|
1.7056740982 1.0000000000
|
|
6 0 0 1 1
|
|
2.9759472722 1.0000000000
|
|
7 0 0 1 1
|
|
5.1870469153 1.0000000000
|
|
8 1 1 1 1
|
|
0.1593074376 1.0000000000
|
|
9 1 1 1 1
|
|
0.4760743049 1.0000000000
|
|
10 1 1 1 1
|
|
1.2378680551 1.0000000000
|
|
11 1 1 1 1
|
|
1.8909194814 1.0000000000
|
|
12 2 2 1 1
|
|
0.1733978140 1.0000000000
|
|
13 2 2 1 1
|
|
0.3937957408 1.0000000000
|
|
14 2 2 1 1
|
|
0.9157669519 1.0000000000
|
|
15 2 2 1 1
|
|
1.9572760021 1.0000000000
|
|
16 3 3 1 1
|
|
0.2395825762 1.0000000000
|
|
17 3 3 1 1
|
|
0.7543416486 1.0000000000
|
|
18 3 3 1 1
|
|
1.5461650052 1.0000000000
|
|
19 4 4 1 1
|
|
0.5239066719 1.0000000000
|
|
20 4 4 1 1
|
|
1.2777984077 1.0000000000
|
|
21 5 5 1 1
|
|
0.4903556926 1.0000000000
|
|
22 5 5 1 1
|
|
1.1097083915 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.3e-05
|
|
W RI_110_5_5_4_3_3_2_0_1.3e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1235019882 1.0000000000
|
|
2 0 0 1 1
|
|
0.2907022993 1.0000000000
|
|
3 0 0 1 1
|
|
0.7096918722 1.0000000000
|
|
4 0 0 1 1
|
|
1.6439942159 1.0000000000
|
|
5 0 0 1 1
|
|
3.8835822807 1.0000000000
|
|
6 1 1 1 1
|
|
0.1754203921 1.0000000000
|
|
7 1 1 1 1
|
|
0.4980664685 1.0000000000
|
|
8 1 1 1 1
|
|
0.8117703429 1.0000000000
|
|
9 1 1 1 1
|
|
1.5713736479 1.0000000000
|
|
10 1 1 1 1
|
|
3.7880351301 1.0000000000
|
|
11 2 2 1 1
|
|
0.1463454877 1.0000000000
|
|
12 2 2 1 1
|
|
0.3317877737 1.0000000000
|
|
13 2 2 1 1
|
|
1.0828857908 1.0000000000
|
|
14 2 2 1 1
|
|
1.5034779092 1.0000000000
|
|
15 3 3 1 1
|
|
0.2350383986 1.0000000000
|
|
16 3 3 1 1
|
|
0.7710143507 1.0000000000
|
|
17 3 3 1 1
|
|
1.5914671384 1.0000000000
|
|
18 4 4 1 1
|
|
0.3796063935 1.0000000000
|
|
19 4 4 1 1
|
|
0.8103774012 1.0000000000
|
|
20 4 4 1 1
|
|
1.5890074271 1.0000000000
|
|
21 5 5 1 1
|
|
0.3023788475 1.0000000000
|
|
22 5 5 1 1
|
|
1.0622452756 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 5.9e-06
|
|
W RI_122_5_5_5_4_3_2_0_5.9e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1256600739 1.0000000000
|
|
2 0 0 1 1
|
|
0.2857783468 1.0000000000
|
|
3 0 0 1 1
|
|
0.6866814022 1.0000000000
|
|
4 0 0 1 1
|
|
1.6090063212 1.0000000000
|
|
5 0 0 1 1
|
|
3.7060622132 1.0000000000
|
|
6 1 1 1 1
|
|
0.1747939907 1.0000000000
|
|
7 1 1 1 1
|
|
0.4459097479 1.0000000000
|
|
8 1 1 1 1
|
|
0.7798914106 1.0000000000
|
|
9 1 1 1 1
|
|
1.5697475377 1.0000000000
|
|
10 1 1 1 1
|
|
3.7192461694 1.0000000000
|
|
11 2 2 1 1
|
|
0.1465216169 1.0000000000
|
|
12 2 2 1 1
|
|
0.3175436310 1.0000000000
|
|
13 2 2 1 1
|
|
0.8911849650 1.0000000000
|
|
14 2 2 1 1
|
|
1.6368305252 1.0000000000
|
|
15 2 2 1 1
|
|
3.9843568380 1.0000000000
|
|
16 3 3 1 1
|
|
0.2308848947 1.0000000000
|
|
17 3 3 1 1
|
|
0.7193926935 1.0000000000
|
|
18 3 3 1 1
|
|
1.0181378129 1.0000000000
|
|
19 3 3 1 1
|
|
2.2088853947 1.0000000000
|
|
20 4 4 1 1
|
|
0.3872254967 1.0000000000
|
|
21 4 4 1 1
|
|
0.8256864695 1.0000000000
|
|
22 4 4 1 1
|
|
1.6504433748 1.0000000000
|
|
23 5 5 1 1
|
|
0.3089709151 1.0000000000
|
|
24 5 5 1 1
|
|
1.1949003373 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.3e-06
|
|
W RI_129_6_7_5_4_3_2_0_1.3e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1536808213 1.0000000000
|
|
2 0 0 1 1
|
|
0.3088451164 1.0000000000
|
|
3 0 0 1 1
|
|
0.6529753346 1.0000000000
|
|
4 0 0 1 1
|
|
1.3200443832 1.0000000000
|
|
5 0 0 1 1
|
|
2.5966042565 1.0000000000
|
|
6 0 0 1 1
|
|
5.0620878391 1.0000000000
|
|
7 1 1 1 1
|
|
0.1634020041 1.0000000000
|
|
8 1 1 1 1
|
|
0.3018847670 1.0000000000
|
|
9 1 1 1 1
|
|
0.5522154989 1.0000000000
|
|
10 1 1 1 1
|
|
0.9586481567 1.0000000000
|
|
11 1 1 1 1
|
|
1.6596139921 1.0000000000
|
|
12 1 1 1 1
|
|
2.9274154660 1.0000000000
|
|
13 1 1 1 1
|
|
5.1256988140 1.0000000000
|
|
14 2 2 1 1
|
|
0.1515438942 1.0000000000
|
|
15 2 2 1 1
|
|
0.3399832752 1.0000000000
|
|
16 2 2 1 1
|
|
0.7989563820 1.0000000000
|
|
17 2 2 1 1
|
|
1.5154460688 1.0000000000
|
|
18 2 2 1 1
|
|
2.8925197393 1.0000000000
|
|
19 3 3 1 1
|
|
0.1917639488 1.0000000000
|
|
20 3 3 1 1
|
|
0.3610665539 1.0000000000
|
|
21 3 3 1 1
|
|
0.9783519899 1.0000000000
|
|
22 3 3 1 1
|
|
1.6632640983 1.0000000000
|
|
23 4 4 1 1
|
|
0.3324877926 1.0000000000
|
|
24 4 4 1 1
|
|
0.5028377712 1.0000000000
|
|
25 4 4 1 1
|
|
1.5095385790 1.0000000000
|
|
26 5 5 1 1
|
|
0.4158930365 1.0000000000
|
|
27 5 5 1 1
|
|
1.2453103052 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 6.2e-07
|
|
W RI_139_7_6_6_5_3_2_0_6.2e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1684599084 1.0000000000
|
|
2 0 0 1 1
|
|
0.3020273147 1.0000000000
|
|
3 0 0 1 1
|
|
0.5451752050 1.0000000000
|
|
4 0 0 1 1
|
|
0.9715247757 1.0000000000
|
|
5 0 0 1 1
|
|
1.7063161453 1.0000000000
|
|
6 0 0 1 1
|
|
2.9740956001 1.0000000000
|
|
7 0 0 1 1
|
|
5.1688610823 1.0000000000
|
|
8 1 1 1 1
|
|
0.1757115819 1.0000000000
|
|
9 1 1 1 1
|
|
0.2949146384 1.0000000000
|
|
10 1 1 1 1
|
|
0.6735572963 1.0000000000
|
|
11 1 1 1 1
|
|
1.3442326420 1.0000000000
|
|
12 1 1 1 1
|
|
2.5755159304 1.0000000000
|
|
13 1 1 1 1
|
|
5.0274869554 1.0000000000
|
|
14 2 2 1 1
|
|
0.1474337676 1.0000000000
|
|
15 2 2 1 1
|
|
0.2977194898 1.0000000000
|
|
16 2 2 1 1
|
|
0.6182682332 1.0000000000
|
|
17 2 2 1 1
|
|
1.2592968267 1.0000000000
|
|
18 2 2 1 1
|
|
2.5018170021 1.0000000000
|
|
19 2 2 1 1
|
|
5.0363265504 1.0000000000
|
|
20 3 3 1 1
|
|
0.2339262048 1.0000000000
|
|
21 3 3 1 1
|
|
0.3673974476 1.0000000000
|
|
22 3 3 1 1
|
|
0.9624411268 1.0000000000
|
|
23 3 3 1 1
|
|
1.6574943465 1.0000000000
|
|
24 3 3 1 1
|
|
4.7067750913 1.0000000000
|
|
25 4 4 1 1
|
|
0.2610342297 1.0000000000
|
|
26 4 4 1 1
|
|
0.5451905525 1.0000000000
|
|
27 4 4 1 1
|
|
1.4811871983 1.0000000000
|
|
28 5 5 1 1
|
|
0.4187164482 1.0000000000
|
|
29 5 5 1 1
|
|
1.2171043301 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 2.8e-07
|
|
W RI_152_6_7_6_5_3_3_0_2.8e-07
|
|
30
|
|
1 0 0 1 1
|
|
0.1399347634 1.0000000000
|
|
2 0 0 1 1
|
|
0.2865018233 1.0000000000
|
|
3 0 0 1 1
|
|
0.7414523049 1.0000000000
|
|
4 0 0 1 1
|
|
1.3952915267 1.0000000000
|
|
5 0 0 1 1
|
|
2.4800220107 1.0000000000
|
|
6 0 0 1 1
|
|
4.7588967816 1.0000000000
|
|
7 1 1 1 1
|
|
0.1661632387 1.0000000000
|
|
8 1 1 1 1
|
|
0.3041297371 1.0000000000
|
|
9 1 1 1 1
|
|
0.5591209290 1.0000000000
|
|
10 1 1 1 1
|
|
0.9667948898 1.0000000000
|
|
11 1 1 1 1
|
|
1.6741367239 1.0000000000
|
|
12 1 1 1 1
|
|
2.9282045346 1.0000000000
|
|
13 1 1 1 1
|
|
5.1224870052 1.0000000000
|
|
14 2 2 1 1
|
|
0.1555299413 1.0000000000
|
|
15 2 2 1 1
|
|
0.3110417319 1.0000000000
|
|
16 2 2 1 1
|
|
0.6119789787 1.0000000000
|
|
17 2 2 1 1
|
|
1.1938647108 1.0000000000
|
|
18 2 2 1 1
|
|
2.3558963765 1.0000000000
|
|
19 2 2 1 1
|
|
4.9099517930 1.0000000000
|
|
20 3 3 1 1
|
|
0.1725462970 1.0000000000
|
|
21 3 3 1 1
|
|
0.3148696326 1.0000000000
|
|
22 3 3 1 1
|
|
0.8181754140 1.0000000000
|
|
23 3 3 1 1
|
|
1.7609514330 1.0000000000
|
|
24 3 3 1 1
|
|
4.5715434871 1.0000000000
|
|
25 4 4 1 1
|
|
0.2654000106 1.0000000000
|
|
26 4 4 1 1
|
|
0.5370814452 1.0000000000
|
|
27 4 4 1 1
|
|
1.5155607512 1.0000000000
|
|
28 5 5 1 1
|
|
0.3590402205 1.0000000000
|
|
29 5 5 1 1
|
|
0.9941755918 1.0000000000
|
|
30 5 5 1 1
|
|
2.2518509996 1.0000000000
|
|
|
|
# RI basis set for W, GTH-PBE-q14 pseudo, relative accuracy of RI-MP2: 1.2e-07
|
|
W RI_165_7_7_7_6_3_3_0_1.2e-07
|
|
33
|
|
1 0 0 1 1
|
|
0.1534177106 1.0000000000
|
|
2 0 0 1 1
|
|
0.2796849410 1.0000000000
|
|
3 0 0 1 1
|
|
0.5211944144 1.0000000000
|
|
4 0 0 1 1
|
|
0.9530106438 1.0000000000
|
|
5 0 0 1 1
|
|
1.6978517987 1.0000000000
|
|
6 0 0 1 1
|
|
2.9791716040 1.0000000000
|
|
7 0 0 1 1
|
|
5.1783065992 1.0000000000
|
|
8 1 1 1 1
|
|
0.1578197406 1.0000000000
|
|
9 1 1 1 1
|
|
0.2849571053 1.0000000000
|
|
10 1 1 1 1
|
|
0.5392339029 1.0000000000
|
|
11 1 1 1 1
|
|
0.9356918362 1.0000000000
|
|
12 1 1 1 1
|
|
1.6296172016 1.0000000000
|
|
13 1 1 1 1
|
|
2.8642582740 1.0000000000
|
|
14 1 1 1 1
|
|
5.0257755569 1.0000000000
|
|
15 2 2 1 1
|
|
0.1540011609 1.0000000000
|
|
16 2 2 1 1
|
|
0.2855176868 1.0000000000
|
|
17 2 2 1 1
|
|
0.5351169114 1.0000000000
|
|
18 2 2 1 1
|
|
0.9816980411 1.0000000000
|
|
19 2 2 1 1
|
|
1.6932032384 1.0000000000
|
|
20 2 2 1 1
|
|
2.9363624586 1.0000000000
|
|
21 2 2 1 1
|
|
5.1366186509 1.0000000000
|
|
22 3 3 1 1
|
|
0.2223449819 1.0000000000
|
|
23 3 3 1 1
|
|
0.3012879723 1.0000000000
|
|
24 3 3 1 1
|
|
0.8736561411 1.0000000000
|
|
25 3 3 1 1
|
|
1.1733056568 1.0000000000
|
|
26 3 3 1 1
|
|
2.2621749077 1.0000000000
|
|
27 3 3 1 1
|
|
4.7877584616 1.0000000000
|
|
28 4 4 1 1
|
|
0.2285079602 1.0000000000
|
|
29 4 4 1 1
|
|
0.5187993903 1.0000000000
|
|
30 4 4 1 1
|
|
1.5095800674 1.0000000000
|
|
31 5 5 1 1
|
|
0.3551549728 1.0000000000
|
|
32 5 5 1 1
|
|
0.9972869477 1.0000000000
|
|
33 5 5 1 1
|
|
1.7634520662 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.0e-02
|
|
Re RI_32_2_2_2_2_0_0_0_2.0e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.2450092535 1.0000000000
|
|
2 0 0 1 1
|
|
1.0415301935 1.0000000000
|
|
3 1 1 1 1
|
|
0.2657535195 1.0000000000
|
|
4 1 1 1 1
|
|
1.1936331363 1.0000000000
|
|
5 2 2 1 1
|
|
0.3315786788 1.0000000000
|
|
6 2 2 1 1
|
|
1.8749061906 1.0000000000
|
|
7 3 3 1 1
|
|
0.3967358054 1.0000000000
|
|
8 3 3 1 1
|
|
2.0678893349 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 9.9e-03
|
|
Re RI_44_2_3_2_2_1_0_0_9.9e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.4557356094 1.0000000000
|
|
2 0 0 1 1
|
|
0.6510033108 1.0000000000
|
|
3 1 1 1 1
|
|
0.1733299420 1.0000000000
|
|
4 1 1 1 1
|
|
0.3126347045 1.0000000000
|
|
5 1 1 1 1
|
|
1.2733748863 1.0000000000
|
|
6 2 2 1 1
|
|
0.6526227196 1.0000000000
|
|
7 2 2 1 1
|
|
1.9382323553 1.0000000000
|
|
8 3 3 1 1
|
|
0.4719582025 1.0000000000
|
|
9 3 3 1 1
|
|
2.0786510733 1.0000000000
|
|
10 4 4 1 1
|
|
0.2294831492 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 4.9e-03
|
|
Re RI_57_3_4_2_2_2_0_0_4.9e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.3063753689 1.0000000000
|
|
2 0 0 1 1
|
|
1.1479029984 1.0000000000
|
|
3 0 0 1 1
|
|
2.5259719364 1.0000000000
|
|
4 1 1 1 1
|
|
0.2388718334 1.0000000000
|
|
5 1 1 1 1
|
|
0.3962091034 1.0000000000
|
|
6 1 1 1 1
|
|
1.0607703676 1.0000000000
|
|
7 1 1 1 1
|
|
3.5600938463 1.0000000000
|
|
8 2 2 1 1
|
|
0.6097763102 1.0000000000
|
|
9 2 2 1 1
|
|
1.4009570180 1.0000000000
|
|
10 3 3 1 1
|
|
0.4652181354 1.0000000000
|
|
11 3 3 1 1
|
|
1.7148951887 1.0000000000
|
|
12 4 4 1 1
|
|
0.2034504595 1.0000000000
|
|
13 4 4 1 1
|
|
1.9118929418 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.2e-03
|
|
Re RI_65_4_4_3_2_1_1_0_2.2e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.1452227653 1.0000000000
|
|
2 0 0 1 1
|
|
0.3887926082 1.0000000000
|
|
3 0 0 1 1
|
|
1.0485212868 1.0000000000
|
|
4 0 0 1 1
|
|
3.1099280103 1.0000000000
|
|
5 1 1 1 1
|
|
0.2536635099 1.0000000000
|
|
6 1 1 1 1
|
|
0.5087050421 1.0000000000
|
|
7 1 1 1 1
|
|
1.1259339669 1.0000000000
|
|
8 1 1 1 1
|
|
3.2716049877 1.0000000000
|
|
9 2 2 1 1
|
|
0.2642751701 1.0000000000
|
|
10 2 2 1 1
|
|
0.7138482161 1.0000000000
|
|
11 2 2 1 1
|
|
1.4184471966 1.0000000000
|
|
12 3 3 1 1
|
|
0.4877135696 1.0000000000
|
|
13 3 3 1 1
|
|
1.7469731029 1.0000000000
|
|
14 4 4 1 1
|
|
1.9451086763 1.0000000000
|
|
15 5 5 1 1
|
|
0.9492900725 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 8.0e-04
|
|
Re RI_72_4_4_3_3_1_1_0_8.0e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.1231150913 1.0000000000
|
|
2 0 0 1 1
|
|
0.5021050981 1.0000000000
|
|
3 0 0 1 1
|
|
1.2264990869 1.0000000000
|
|
4 0 0 1 1
|
|
2.2037724380 1.0000000000
|
|
5 1 1 1 1
|
|
0.1716397747 1.0000000000
|
|
6 1 1 1 1
|
|
0.5922953586 1.0000000000
|
|
7 1 1 1 1
|
|
1.4252706762 1.0000000000
|
|
8 1 1 1 1
|
|
3.1738445302 1.0000000000
|
|
9 2 2 1 1
|
|
0.2343868321 1.0000000000
|
|
10 2 2 1 1
|
|
0.7345521822 1.0000000000
|
|
11 2 2 1 1
|
|
1.5487745569 1.0000000000
|
|
12 3 3 1 1
|
|
0.2082451663 1.0000000000
|
|
13 3 3 1 1
|
|
0.8772702852 1.0000000000
|
|
14 3 3 1 1
|
|
1.6988060556 1.0000000000
|
|
15 4 4 1 1
|
|
1.8844645350 1.0000000000
|
|
16 5 5 1 1
|
|
1.0564994401 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 3.5e-04
|
|
Re RI_84_4_5_3_3_2_1_0_3.5e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.1457952433 1.0000000000
|
|
2 0 0 1 1
|
|
0.4859815955 1.0000000000
|
|
3 0 0 1 1
|
|
1.1579018188 1.0000000000
|
|
4 0 0 1 1
|
|
2.3505606480 1.0000000000
|
|
5 1 1 1 1
|
|
0.1604212661 1.0000000000
|
|
6 1 1 1 1
|
|
0.5632891084 1.0000000000
|
|
7 1 1 1 1
|
|
1.2044043405 1.0000000000
|
|
8 1 1 1 1
|
|
2.0826740674 1.0000000000
|
|
9 1 1 1 1
|
|
4.6851726681 1.0000000000
|
|
10 2 2 1 1
|
|
0.2038942368 1.0000000000
|
|
11 2 2 1 1
|
|
0.8313777819 1.0000000000
|
|
12 2 2 1 1
|
|
1.4572745709 1.0000000000
|
|
13 3 3 1 1
|
|
0.2488411096 1.0000000000
|
|
14 3 3 1 1
|
|
0.8119813391 1.0000000000
|
|
15 3 3 1 1
|
|
1.7842934379 1.0000000000
|
|
16 4 4 1 1
|
|
0.7657772066 1.0000000000
|
|
17 4 4 1 1
|
|
2.0322627047 1.0000000000
|
|
18 5 5 1 1
|
|
1.0438990440 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.4e-04
|
|
Re RI_87_5_4_4_3_2_1_0_1.4e-04
|
|
19
|
|
1 0 0 1 1
|
|
0.1822888267 1.0000000000
|
|
2 0 0 1 1
|
|
0.3976056436 1.0000000000
|
|
3 0 0 1 1
|
|
0.8856358049 1.0000000000
|
|
4 0 0 1 1
|
|
2.0472365054 1.0000000000
|
|
5 0 0 1 1
|
|
4.7777248287 1.0000000000
|
|
6 1 1 1 1
|
|
0.1856280139 1.0000000000
|
|
7 1 1 1 1
|
|
0.6159850181 1.0000000000
|
|
8 1 1 1 1
|
|
1.2126122012 1.0000000000
|
|
9 1 1 1 1
|
|
3.1473877534 1.0000000000
|
|
10 2 2 1 1
|
|
0.2132986829 1.0000000000
|
|
11 2 2 1 1
|
|
0.5566355024 1.0000000000
|
|
12 2 2 1 1
|
|
1.2482339860 1.0000000000
|
|
13 2 2 1 1
|
|
3.1109954394 1.0000000000
|
|
14 3 3 1 1
|
|
0.2432152966 1.0000000000
|
|
15 3 3 1 1
|
|
0.8029207754 1.0000000000
|
|
16 3 3 1 1
|
|
1.8144084733 1.0000000000
|
|
17 4 4 1 1
|
|
0.7330732987 1.0000000000
|
|
18 4 4 1 1
|
|
1.6578920679 1.0000000000
|
|
19 5 5 1 1
|
|
1.0278807559 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 7.1e-05
|
|
Re RI_99_5_5_4_3_3_1_0_7.1e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.1641945724 1.0000000000
|
|
2 0 0 1 1
|
|
0.3949829736 1.0000000000
|
|
3 0 0 1 1
|
|
0.9028893571 1.0000000000
|
|
4 0 0 1 1
|
|
1.7872848647 1.0000000000
|
|
5 0 0 1 1
|
|
3.9220093331 1.0000000000
|
|
6 1 1 1 1
|
|
0.1613898087 1.0000000000
|
|
7 1 1 1 1
|
|
0.5630278036 1.0000000000
|
|
8 1 1 1 1
|
|
1.0535730020 1.0000000000
|
|
9 1 1 1 1
|
|
1.7919318890 1.0000000000
|
|
10 1 1 1 1
|
|
4.1490453364 1.0000000000
|
|
11 2 2 1 1
|
|
0.1853737969 1.0000000000
|
|
12 2 2 1 1
|
|
0.4268344358 1.0000000000
|
|
13 2 2 1 1
|
|
0.9705097866 1.0000000000
|
|
14 2 2 1 1
|
|
1.7443246051 1.0000000000
|
|
15 3 3 1 1
|
|
0.2427498242 1.0000000000
|
|
16 3 3 1 1
|
|
0.8062652512 1.0000000000
|
|
17 3 3 1 1
|
|
1.9431996878 1.0000000000
|
|
18 4 4 1 1
|
|
0.2715457871 1.0000000000
|
|
19 4 4 1 1
|
|
0.7178910788 1.0000000000
|
|
20 4 4 1 1
|
|
1.7132130996 1.0000000000
|
|
21 5 5 1 1
|
|
1.1119387580 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 3.3e-05
|
|
Re RI_106_5_5_5_3_2_2_0_3.3e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1726351182 1.0000000000
|
|
2 0 0 1 1
|
|
0.3877448417 1.0000000000
|
|
3 0 0 1 1
|
|
0.8245965450 1.0000000000
|
|
4 0 0 1 1
|
|
1.7252479888 1.0000000000
|
|
5 0 0 1 1
|
|
3.8672487302 1.0000000000
|
|
6 1 1 1 1
|
|
0.1632644334 1.0000000000
|
|
7 1 1 1 1
|
|
0.5593756275 1.0000000000
|
|
8 1 1 1 1
|
|
0.9669481510 1.0000000000
|
|
9 1 1 1 1
|
|
1.7228498435 1.0000000000
|
|
10 1 1 1 1
|
|
4.0618951906 1.0000000000
|
|
11 2 2 1 1
|
|
0.1929491618 1.0000000000
|
|
12 2 2 1 1
|
|
0.4755629232 1.0000000000
|
|
13 2 2 1 1
|
|
1.1561537608 1.0000000000
|
|
14 2 2 1 1
|
|
2.2125813876 1.0000000000
|
|
15 2 2 1 1
|
|
5.5258705494 1.0000000000
|
|
16 3 3 1 1
|
|
0.2389189409 1.0000000000
|
|
17 3 3 1 1
|
|
0.7881645276 1.0000000000
|
|
18 3 3 1 1
|
|
1.9302978492 1.0000000000
|
|
19 4 4 1 1
|
|
0.8045110944 1.0000000000
|
|
20 4 4 1 1
|
|
1.4539096822 1.0000000000
|
|
21 5 5 1 1
|
|
0.3423109284 1.0000000000
|
|
22 5 5 1 1
|
|
1.0455754964 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.5e-05
|
|
Re RI_111_6_5_4_3_3_2_0_1.5e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1895335997 1.0000000000
|
|
2 0 0 1 1
|
|
0.3738704292 1.0000000000
|
|
3 0 0 1 1
|
|
0.7463077487 1.0000000000
|
|
4 0 0 1 1
|
|
1.4757153335 1.0000000000
|
|
5 0 0 1 1
|
|
2.8502259678 1.0000000000
|
|
6 0 0 1 1
|
|
5.4345984485 1.0000000000
|
|
7 1 1 1 1
|
|
0.1854907664 1.0000000000
|
|
8 1 1 1 1
|
|
0.5376640646 1.0000000000
|
|
9 1 1 1 1
|
|
0.8572547594 1.0000000000
|
|
10 1 1 1 1
|
|
1.6401622567 1.0000000000
|
|
11 1 1 1 1
|
|
3.8085761039 1.0000000000
|
|
12 2 2 1 1
|
|
0.2002096358 1.0000000000
|
|
13 2 2 1 1
|
|
0.5060259781 1.0000000000
|
|
14 2 2 1 1
|
|
1.1420962254 1.0000000000
|
|
15 2 2 1 1
|
|
1.4928522561 1.0000000000
|
|
16 3 3 1 1
|
|
0.2585480064 1.0000000000
|
|
17 3 3 1 1
|
|
0.8149660901 1.0000000000
|
|
18 3 3 1 1
|
|
1.8186214556 1.0000000000
|
|
19 4 4 1 1
|
|
0.4014990162 1.0000000000
|
|
20 4 4 1 1
|
|
0.9195513941 1.0000000000
|
|
21 4 4 1 1
|
|
1.9703055835 1.0000000000
|
|
22 5 5 1 1
|
|
0.3427225702 1.0000000000
|
|
23 5 5 1 1
|
|
1.0982230848 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 6.9e-06
|
|
Re RI_120_5_6_4_4_3_2_0_6.9e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1555445608 1.0000000000
|
|
2 0 0 1 1
|
|
0.3901002981 1.0000000000
|
|
3 0 0 1 1
|
|
0.8201391398 1.0000000000
|
|
4 0 0 1 1
|
|
1.6194476303 1.0000000000
|
|
5 0 0 1 1
|
|
3.6034566748 1.0000000000
|
|
6 1 1 1 1
|
|
0.1813050723 1.0000000000
|
|
7 1 1 1 1
|
|
0.3597392681 1.0000000000
|
|
8 1 1 1 1
|
|
0.7505647905 1.0000000000
|
|
9 1 1 1 1
|
|
1.4583524307 1.0000000000
|
|
10 1 1 1 1
|
|
2.8049052494 1.0000000000
|
|
11 1 1 1 1
|
|
5.3421786007 1.0000000000
|
|
12 2 2 1 1
|
|
0.1792009437 1.0000000000
|
|
13 2 2 1 1
|
|
0.5119144421 1.0000000000
|
|
14 2 2 1 1
|
|
1.0703490272 1.0000000000
|
|
15 2 2 1 1
|
|
1.5442379771 1.0000000000
|
|
16 3 3 1 1
|
|
0.2412545874 1.0000000000
|
|
17 3 3 1 1
|
|
0.5193026960 1.0000000000
|
|
18 3 3 1 1
|
|
1.0131212207 1.0000000000
|
|
19 3 3 1 1
|
|
1.9800618956 1.0000000000
|
|
20 4 4 1 1
|
|
0.4166762172 1.0000000000
|
|
21 4 4 1 1
|
|
0.7865501676 1.0000000000
|
|
22 4 4 1 1
|
|
1.8518731819 1.0000000000
|
|
23 5 5 1 1
|
|
0.3974204649 1.0000000000
|
|
24 5 5 1 1
|
|
1.2584401414 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 3.0e-06
|
|
Re RI_123_6_5_5_4_3_2_0_3.0e-06
|
|
25
|
|
1 0 0 1 1
|
|
0.1728433488 1.0000000000
|
|
2 0 0 1 1
|
|
0.3609869390 1.0000000000
|
|
3 0 0 1 1
|
|
0.7689357125 1.0000000000
|
|
4 0 0 1 1
|
|
1.5216082001 1.0000000000
|
|
5 0 0 1 1
|
|
2.8899814845 1.0000000000
|
|
6 0 0 1 1
|
|
5.4050795031 1.0000000000
|
|
7 1 1 1 1
|
|
0.1837507875 1.0000000000
|
|
8 1 1 1 1
|
|
0.4174599705 1.0000000000
|
|
9 1 1 1 1
|
|
0.8215324494 1.0000000000
|
|
10 1 1 1 1
|
|
1.5679725813 1.0000000000
|
|
11 1 1 1 1
|
|
3.0378843872 1.0000000000
|
|
12 2 2 1 1
|
|
0.1909614108 1.0000000000
|
|
13 2 2 1 1
|
|
0.4494862785 1.0000000000
|
|
14 2 2 1 1
|
|
1.0355792128 1.0000000000
|
|
15 2 2 1 1
|
|
1.7794312390 1.0000000000
|
|
16 2 2 1 1
|
|
4.2169117904 1.0000000000
|
|
17 3 3 1 1
|
|
0.2485150106 1.0000000000
|
|
18 3 3 1 1
|
|
0.6554466710 1.0000000000
|
|
19 3 3 1 1
|
|
1.0604391744 1.0000000000
|
|
20 3 3 1 1
|
|
1.9349548156 1.0000000000
|
|
21 4 4 1 1
|
|
0.3155302472 1.0000000000
|
|
22 4 4 1 1
|
|
0.8447615908 1.0000000000
|
|
23 4 4 1 1
|
|
1.9366041842 1.0000000000
|
|
24 5 5 1 1
|
|
0.3432034466 1.0000000000
|
|
25 5 5 1 1
|
|
1.2037682412 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 1.4e-06
|
|
Re RI_131_6_6_6_4_3_2_0_1.4e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1688436712 1.0000000000
|
|
2 0 0 1 1
|
|
0.3802988069 1.0000000000
|
|
3 0 0 1 1
|
|
0.7955693192 1.0000000000
|
|
4 0 0 1 1
|
|
1.4810834878 1.0000000000
|
|
5 0 0 1 1
|
|
2.7506013628 1.0000000000
|
|
6 0 0 1 1
|
|
5.1934526939 1.0000000000
|
|
7 1 1 1 1
|
|
0.1848879964 1.0000000000
|
|
8 1 1 1 1
|
|
0.3583882705 1.0000000000
|
|
9 1 1 1 1
|
|
0.7173145212 1.0000000000
|
|
10 1 1 1 1
|
|
1.4474788012 1.0000000000
|
|
11 1 1 1 1
|
|
2.7154133176 1.0000000000
|
|
12 1 1 1 1
|
|
5.0706001078 1.0000000000
|
|
13 2 2 1 1
|
|
0.1876105343 1.0000000000
|
|
14 2 2 1 1
|
|
0.3776359792 1.0000000000
|
|
15 2 2 1 1
|
|
0.7438883750 1.0000000000
|
|
16 2 2 1 1
|
|
1.4603588438 1.0000000000
|
|
17 2 2 1 1
|
|
2.7880832861 1.0000000000
|
|
18 2 2 1 1
|
|
5.3512186679 1.0000000000
|
|
19 3 3 1 1
|
|
0.2226274619 1.0000000000
|
|
20 3 3 1 1
|
|
0.4769230796 1.0000000000
|
|
21 3 3 1 1
|
|
0.9644051060 1.0000000000
|
|
22 3 3 1 1
|
|
1.8531002126 1.0000000000
|
|
23 4 4 1 1
|
|
0.3367864661 1.0000000000
|
|
24 4 4 1 1
|
|
0.8663964790 1.0000000000
|
|
25 4 4 1 1
|
|
1.8731611027 1.0000000000
|
|
26 5 5 1 1
|
|
0.3949231026 1.0000000000
|
|
27 5 5 1 1
|
|
1.2301191377 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 4.6e-07
|
|
Re RI_139_7_6_6_5_3_2_0_4.6e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1869703062 1.0000000000
|
|
2 0 0 1 1
|
|
0.3343860096 1.0000000000
|
|
3 0 0 1 1
|
|
0.5955622392 1.0000000000
|
|
4 0 0 1 1
|
|
1.0453249860 1.0000000000
|
|
5 0 0 1 1
|
|
1.8133431577 1.0000000000
|
|
6 0 0 1 1
|
|
3.1288201371 1.0000000000
|
|
7 0 0 1 1
|
|
5.3954584347 1.0000000000
|
|
8 1 1 1 1
|
|
0.1726850727 1.0000000000
|
|
9 1 1 1 1
|
|
0.3401354406 1.0000000000
|
|
10 1 1 1 1
|
|
0.7862998404 1.0000000000
|
|
11 1 1 1 1
|
|
1.6085951740 1.0000000000
|
|
12 1 1 1 1
|
|
2.8220199477 1.0000000000
|
|
13 1 1 1 1
|
|
4.9936995895 1.0000000000
|
|
14 2 2 1 1
|
|
0.1823386716 1.0000000000
|
|
15 2 2 1 1
|
|
0.3738033195 1.0000000000
|
|
16 2 2 1 1
|
|
0.7422712159 1.0000000000
|
|
17 2 2 1 1
|
|
1.4454648730 1.0000000000
|
|
18 2 2 1 1
|
|
2.7721277019 1.0000000000
|
|
19 2 2 1 1
|
|
5.3059233154 1.0000000000
|
|
20 3 3 1 1
|
|
0.2082892201 1.0000000000
|
|
21 3 3 1 1
|
|
0.4038219040 1.0000000000
|
|
22 3 3 1 1
|
|
1.0175648805 1.0000000000
|
|
23 3 3 1 1
|
|
1.9157507108 1.0000000000
|
|
24 3 3 1 1
|
|
4.7228172131 1.0000000000
|
|
25 4 4 1 1
|
|
0.3212222663 1.0000000000
|
|
26 4 4 1 1
|
|
0.8813486756 1.0000000000
|
|
27 4 4 1 1
|
|
1.8343344855 1.0000000000
|
|
28 5 5 1 1
|
|
0.4851831242 1.0000000000
|
|
29 5 5 1 1
|
|
1.2989686342 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 2.0e-07
|
|
Re RI_160_7_7_6_6_3_3_0_2.0e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.1852068183 1.0000000000
|
|
2 0 0 1 1
|
|
0.3344189863 1.0000000000
|
|
3 0 0 1 1
|
|
0.5992067725 1.0000000000
|
|
4 0 0 1 1
|
|
1.0485972706 1.0000000000
|
|
5 0 0 1 1
|
|
1.8177228623 1.0000000000
|
|
6 0 0 1 1
|
|
3.1423004507 1.0000000000
|
|
7 0 0 1 1
|
|
5.4210547070 1.0000000000
|
|
8 1 1 1 1
|
|
0.1829437546 1.0000000000
|
|
9 1 1 1 1
|
|
0.3315612996 1.0000000000
|
|
10 1 1 1 1
|
|
0.5984293248 1.0000000000
|
|
11 1 1 1 1
|
|
1.0340560242 1.0000000000
|
|
12 1 1 1 1
|
|
1.7924626295 1.0000000000
|
|
13 1 1 1 1
|
|
3.1016689163 1.0000000000
|
|
14 1 1 1 1
|
|
5.3525155087 1.0000000000
|
|
15 2 2 1 1
|
|
0.1792607351 1.0000000000
|
|
16 2 2 1 1
|
|
0.3736801738 1.0000000000
|
|
17 2 2 1 1
|
|
0.7555325908 1.0000000000
|
|
18 2 2 1 1
|
|
1.4258566135 1.0000000000
|
|
19 2 2 1 1
|
|
2.6778591417 1.0000000000
|
|
20 2 2 1 1
|
|
5.2426737576 1.0000000000
|
|
21 3 3 1 1
|
|
0.2221362748 1.0000000000
|
|
22 3 3 1 1
|
|
0.3761084033 1.0000000000
|
|
23 3 3 1 1
|
|
0.8418646931 1.0000000000
|
|
24 3 3 1 1
|
|
1.4386357406 1.0000000000
|
|
25 3 3 1 1
|
|
2.6554435052 1.0000000000
|
|
26 3 3 1 1
|
|
5.2746152317 1.0000000000
|
|
27 4 4 1 1
|
|
0.3415298029 1.0000000000
|
|
28 4 4 1 1
|
|
0.9043349334 1.0000000000
|
|
29 4 4 1 1
|
|
1.8223447824 1.0000000000
|
|
30 5 5 1 1
|
|
0.4636807775 1.0000000000
|
|
31 5 5 1 1
|
|
0.9966377664 1.0000000000
|
|
32 5 5 1 1
|
|
2.1046803583 1.0000000000
|
|
|
|
# RI basis set for Re, GTH-PBE-q15 pseudo, relative accuracy of RI-MP2: 9.9e-08
|
|
Re RI_169_7_7_6_6_4_3_0_9.9e-08
|
|
33
|
|
1 0 0 1 1
|
|
0.1756316340 1.0000000000
|
|
2 0 0 1 1
|
|
0.3226425346 1.0000000000
|
|
3 0 0 1 1
|
|
0.5860225947 1.0000000000
|
|
4 0 0 1 1
|
|
1.0351791172 1.0000000000
|
|
5 0 0 1 1
|
|
1.8130310476 1.0000000000
|
|
6 0 0 1 1
|
|
3.1556917838 1.0000000000
|
|
7 0 0 1 1
|
|
5.4461386705 1.0000000000
|
|
8 1 1 1 1
|
|
0.1767461335 1.0000000000
|
|
9 1 1 1 1
|
|
0.3244296789 1.0000000000
|
|
10 1 1 1 1
|
|
0.5994151281 1.0000000000
|
|
11 1 1 1 1
|
|
1.0273083474 1.0000000000
|
|
12 1 1 1 1
|
|
1.7860281210 1.0000000000
|
|
13 1 1 1 1
|
|
3.0949811495 1.0000000000
|
|
14 1 1 1 1
|
|
5.3163326847 1.0000000000
|
|
15 2 2 1 1
|
|
0.1748528391 1.0000000000
|
|
16 2 2 1 1
|
|
0.3762578093 1.0000000000
|
|
17 2 2 1 1
|
|
0.7261983630 1.0000000000
|
|
18 2 2 1 1
|
|
1.3501814369 1.0000000000
|
|
19 2 2 1 1
|
|
2.5489010330 1.0000000000
|
|
20 2 2 1 1
|
|
5.0757828811 1.0000000000
|
|
21 3 3 1 1
|
|
0.1998556046 1.0000000000
|
|
22 3 3 1 1
|
|
0.3633589737 1.0000000000
|
|
23 3 3 1 1
|
|
0.8865053903 1.0000000000
|
|
24 3 3 1 1
|
|
1.3996558333 1.0000000000
|
|
25 3 3 1 1
|
|
2.5592154674 1.0000000000
|
|
26 3 3 1 1
|
|
5.1826171266 1.0000000000
|
|
27 4 4 1 1
|
|
0.2779094289 1.0000000000
|
|
28 4 4 1 1
|
|
0.8179546324 1.0000000000
|
|
29 4 4 1 1
|
|
1.7579435227 1.0000000000
|
|
30 4 4 1 1
|
|
3.8478078785 1.0000000000
|
|
31 5 5 1 1
|
|
0.3974185560 1.0000000000
|
|
32 5 5 1 1
|
|
1.0548374670 1.0000000000
|
|
33 5 5 1 1
|
|
2.3592644948 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 2.4e-02
|
|
Os RI_32_2_2_2_2_0_0_0_2.4e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.4758066825 1.0000000000
|
|
2 0 0 1 1
|
|
0.7037751833 1.0000000000
|
|
3 1 1 1 1
|
|
0.3269881594 1.0000000000
|
|
4 1 1 1 1
|
|
1.3129944181 1.0000000000
|
|
5 2 2 1 1
|
|
0.4343888941 1.0000000000
|
|
6 2 2 1 1
|
|
1.9567342173 1.0000000000
|
|
7 3 3 1 1
|
|
0.4921363739 1.0000000000
|
|
8 3 3 1 1
|
|
2.3490709173 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.2e-02
|
|
Os RI_41_3_3_3_2_0_0_0_1.2e-02
|
|
11
|
|
1 0 0 1 1
|
|
0.3796294932 1.0000000000
|
|
2 0 0 1 1
|
|
0.5814473919 1.0000000000
|
|
3 0 0 1 1
|
|
0.9499592445 1.0000000000
|
|
4 1 1 1 1
|
|
0.2739412996 1.0000000000
|
|
5 1 1 1 1
|
|
0.4860682937 1.0000000000
|
|
6 1 1 1 1
|
|
1.2661817994 1.0000000000
|
|
7 2 2 1 1
|
|
0.2301198693 1.0000000000
|
|
8 2 2 1 1
|
|
0.5436015423 1.0000000000
|
|
9 2 2 1 1
|
|
2.4550292573 1.0000000000
|
|
10 3 3 1 1
|
|
0.6002222450 1.0000000000
|
|
11 3 3 1 1
|
|
1.8207635529 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 5.3e-03
|
|
Os RI_51_4_3_3_2_1_0_0_5.3e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.1803984514 1.0000000000
|
|
2 0 0 1 1
|
|
0.5345195062 1.0000000000
|
|
3 0 0 1 1
|
|
1.3640338072 1.0000000000
|
|
4 0 0 1 1
|
|
3.7875617159 1.0000000000
|
|
5 1 1 1 1
|
|
0.3592659926 1.0000000000
|
|
6 1 1 1 1
|
|
0.6094572174 1.0000000000
|
|
7 1 1 1 1
|
|
1.0205074007 1.0000000000
|
|
8 2 2 1 1
|
|
0.2556375405 1.0000000000
|
|
9 2 2 1 1
|
|
1.0740551125 1.0000000000
|
|
10 2 2 1 1
|
|
1.5374443893 1.0000000000
|
|
11 3 3 1 1
|
|
0.5400901117 1.0000000000
|
|
12 3 3 1 1
|
|
1.9409983993 1.0000000000
|
|
13 4 4 1 1
|
|
1.8195264749 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 2.6e-03
|
|
Os RI_68_3_3_3_3_1_1_0_2.6e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.2798653011 1.0000000000
|
|
2 0 0 1 1
|
|
0.5452361407 1.0000000000
|
|
3 0 0 1 1
|
|
1.0646497848 1.0000000000
|
|
4 1 1 1 1
|
|
0.2244388190 1.0000000000
|
|
5 1 1 1 1
|
|
1.6639158281 1.0000000000
|
|
6 1 1 1 1
|
|
2.5023793078 1.0000000000
|
|
7 2 2 1 1
|
|
0.2647112767 1.0000000000
|
|
8 2 2 1 1
|
|
0.9760186930 1.0000000000
|
|
9 2 2 1 1
|
|
1.6360814900 1.0000000000
|
|
10 3 3 1 1
|
|
0.2841943182 1.0000000000
|
|
11 3 3 1 1
|
|
0.7648320806 1.0000000000
|
|
12 3 3 1 1
|
|
1.9757714977 1.0000000000
|
|
13 4 4 1 1
|
|
1.9940765883 1.0000000000
|
|
14 5 5 1 1
|
|
1.0996597935 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.1e-03
|
|
Os RI_72_4_4_3_3_1_1_0_1.1e-03
|
|
16
|
|
1 0 0 1 1
|
|
0.1776830757 1.0000000000
|
|
2 0 0 1 1
|
|
0.4790994236 1.0000000000
|
|
3 0 0 1 1
|
|
1.2514809073 1.0000000000
|
|
4 0 0 1 1
|
|
3.6112982385 1.0000000000
|
|
5 1 1 1 1
|
|
0.2808191087 1.0000000000
|
|
6 1 1 1 1
|
|
0.4957092189 1.0000000000
|
|
7 1 1 1 1
|
|
1.7486777832 1.0000000000
|
|
8 1 1 1 1
|
|
3.8743093720 1.0000000000
|
|
9 2 2 1 1
|
|
0.2504881599 1.0000000000
|
|
10 2 2 1 1
|
|
1.0259777571 1.0000000000
|
|
11 2 2 1 1
|
|
1.5223916646 1.0000000000
|
|
12 3 3 1 1
|
|
0.2893662204 1.0000000000
|
|
13 3 3 1 1
|
|
0.8277307051 1.0000000000
|
|
14 3 3 1 1
|
|
2.0741196303 1.0000000000
|
|
15 4 4 1 1
|
|
1.8496177099 1.0000000000
|
|
16 5 5 1 1
|
|
1.0948553506 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 3.8e-04
|
|
Os RI_81_4_4_3_3_2_1_0_3.8e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1601176239 1.0000000000
|
|
2 0 0 1 1
|
|
0.5074653630 1.0000000000
|
|
3 0 0 1 1
|
|
1.1978809694 1.0000000000
|
|
4 0 0 1 1
|
|
3.2619207559 1.0000000000
|
|
5 1 1 1 1
|
|
0.2132581279 1.0000000000
|
|
6 1 1 1 1
|
|
0.6828386818 1.0000000000
|
|
7 1 1 1 1
|
|
1.5541740876 1.0000000000
|
|
8 1 1 1 1
|
|
3.3262956620 1.0000000000
|
|
9 2 2 1 1
|
|
0.2201115158 1.0000000000
|
|
10 2 2 1 1
|
|
1.0355613990 1.0000000000
|
|
11 2 2 1 1
|
|
1.5133345783 1.0000000000
|
|
12 3 3 1 1
|
|
0.2757958671 1.0000000000
|
|
13 3 3 1 1
|
|
0.9310557511 1.0000000000
|
|
14 3 3 1 1
|
|
2.0025278028 1.0000000000
|
|
15 4 4 1 1
|
|
0.9216938082 1.0000000000
|
|
16 4 4 1 1
|
|
2.2262129368 1.0000000000
|
|
17 5 5 1 1
|
|
1.1689499234 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.6e-04
|
|
Os RI_93_5_6_4_3_2_1_0_1.6e-04
|
|
21
|
|
1 0 0 1 1
|
|
0.2314883687 1.0000000000
|
|
2 0 0 1 1
|
|
0.5022082449 1.0000000000
|
|
3 0 0 1 1
|
|
1.0848947902 1.0000000000
|
|
4 0 0 1 1
|
|
2.2685657619 1.0000000000
|
|
5 0 0 1 1
|
|
4.8608763824 1.0000000000
|
|
6 1 1 1 1
|
|
0.2401518110 1.0000000000
|
|
7 1 1 1 1
|
|
0.4563638415 1.0000000000
|
|
8 1 1 1 1
|
|
0.8505508650 1.0000000000
|
|
9 1 1 1 1
|
|
1.5848423881 1.0000000000
|
|
10 1 1 1 1
|
|
2.9188095210 1.0000000000
|
|
11 1 1 1 1
|
|
5.3508448192 1.0000000000
|
|
12 2 2 1 1
|
|
0.2615942932 1.0000000000
|
|
13 2 2 1 1
|
|
0.7375077400 1.0000000000
|
|
14 2 2 1 1
|
|
1.4345377554 1.0000000000
|
|
15 2 2 1 1
|
|
3.3911397315 1.0000000000
|
|
16 3 3 1 1
|
|
0.3233192457 1.0000000000
|
|
17 3 3 1 1
|
|
0.8857511467 1.0000000000
|
|
18 3 3 1 1
|
|
2.0744936395 1.0000000000
|
|
19 4 4 1 1
|
|
0.8892664272 1.0000000000
|
|
20 4 4 1 1
|
|
1.8518681996 1.0000000000
|
|
21 5 5 1 1
|
|
1.1470966270 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 7.9e-05
|
|
Os RI_104_5_6_4_3_2_2_0_7.9e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.2229795698 1.0000000000
|
|
2 0 0 1 1
|
|
0.4757404962 1.0000000000
|
|
3 0 0 1 1
|
|
1.0098180952 1.0000000000
|
|
4 0 0 1 1
|
|
2.1025503005 1.0000000000
|
|
5 0 0 1 1
|
|
4.5517941841 1.0000000000
|
|
6 1 1 1 1
|
|
0.2315296051 1.0000000000
|
|
7 1 1 1 1
|
|
0.4480456618 1.0000000000
|
|
8 1 1 1 1
|
|
0.8437529710 1.0000000000
|
|
9 1 1 1 1
|
|
1.5745785109 1.0000000000
|
|
10 1 1 1 1
|
|
2.9359142090 1.0000000000
|
|
11 1 1 1 1
|
|
5.4107390106 1.0000000000
|
|
12 2 2 1 1
|
|
0.2577463398 1.0000000000
|
|
13 2 2 1 1
|
|
0.6630725580 1.0000000000
|
|
14 2 2 1 1
|
|
1.5026622790 1.0000000000
|
|
15 2 2 1 1
|
|
2.4292802828 1.0000000000
|
|
16 3 3 1 1
|
|
0.2880069507 1.0000000000
|
|
17 3 3 1 1
|
|
0.9350822010 1.0000000000
|
|
18 3 3 1 1
|
|
1.9854525284 1.0000000000
|
|
19 4 4 1 1
|
|
1.0332705418 1.0000000000
|
|
20 4 4 1 1
|
|
1.5034783058 1.0000000000
|
|
21 5 5 1 1
|
|
0.2479132015 1.0000000000
|
|
22 5 5 1 1
|
|
1.2320155177 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 3.2e-05
|
|
Os RI_109_4_5_4_3_3_2_0_3.2e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.3617179602 1.0000000000
|
|
2 0 0 1 1
|
|
0.9334701363 1.0000000000
|
|
3 0 0 1 1
|
|
1.4932397864 1.0000000000
|
|
4 0 0 1 1
|
|
3.4568578577 1.0000000000
|
|
5 1 1 1 1
|
|
0.2295434227 1.0000000000
|
|
6 1 1 1 1
|
|
0.6485494674 1.0000000000
|
|
7 1 1 1 1
|
|
1.0686531702 1.0000000000
|
|
8 1 1 1 1
|
|
1.8982448895 1.0000000000
|
|
9 1 1 1 1
|
|
4.1727833409 1.0000000000
|
|
10 2 2 1 1
|
|
0.2541636281 1.0000000000
|
|
11 2 2 1 1
|
|
0.5491510788 1.0000000000
|
|
12 2 2 1 1
|
|
1.1922206007 1.0000000000
|
|
13 2 2 1 1
|
|
1.7548848735 1.0000000000
|
|
14 3 3 1 1
|
|
0.3139167702 1.0000000000
|
|
15 3 3 1 1
|
|
0.9720448785 1.0000000000
|
|
16 3 3 1 1
|
|
2.0194879316 1.0000000000
|
|
17 4 4 1 1
|
|
0.2642777959 1.0000000000
|
|
18 4 4 1 1
|
|
0.8397822828 1.0000000000
|
|
19 4 4 1 1
|
|
1.7374643205 1.0000000000
|
|
20 5 5 1 1
|
|
0.3978429371 1.0000000000
|
|
21 5 5 1 1
|
|
1.2641253886 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 1.6e-05
|
|
Os RI_110_5_5_4_3_3_2_0_1.6e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.2019269798 1.0000000000
|
|
2 0 0 1 1
|
|
0.4750400123 1.0000000000
|
|
3 0 0 1 1
|
|
1.0240259042 1.0000000000
|
|
4 0 0 1 1
|
|
1.9596098366 1.0000000000
|
|
5 0 0 1 1
|
|
4.0726347531 1.0000000000
|
|
6 1 1 1 1
|
|
0.2282276274 1.0000000000
|
|
7 1 1 1 1
|
|
0.6480219808 1.0000000000
|
|
8 1 1 1 1
|
|
1.0624063476 1.0000000000
|
|
9 1 1 1 1
|
|
1.8996847419 1.0000000000
|
|
10 1 1 1 1
|
|
4.1550599356 1.0000000000
|
|
11 2 2 1 1
|
|
0.2549078196 1.0000000000
|
|
12 2 2 1 1
|
|
0.5623882023 1.0000000000
|
|
13 2 2 1 1
|
|
1.1767554957 1.0000000000
|
|
14 2 2 1 1
|
|
1.7077803332 1.0000000000
|
|
15 3 3 1 1
|
|
0.3207380512 1.0000000000
|
|
16 3 3 1 1
|
|
0.9579381265 1.0000000000
|
|
17 3 3 1 1
|
|
1.9923491335 1.0000000000
|
|
18 4 4 1 1
|
|
0.4207035645 1.0000000000
|
|
19 4 4 1 1
|
|
0.8574589521 1.0000000000
|
|
20 4 4 1 1
|
|
2.0648563962 1.0000000000
|
|
21 5 5 1 1
|
|
0.3868359272 1.0000000000
|
|
22 5 5 1 1
|
|
1.3035714574 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 7.1e-06
|
|
Os RI_119_6_6_5_3_3_2_0_7.1e-06
|
|
25
|
|
1 0 0 1 1
|
|
0.2437984262 1.0000000000
|
|
2 0 0 1 1
|
|
0.4616063956 1.0000000000
|
|
3 0 0 1 1
|
|
0.8720083306 1.0000000000
|
|
4 0 0 1 1
|
|
1.6222173149 1.0000000000
|
|
5 0 0 1 1
|
|
2.9765693398 1.0000000000
|
|
6 0 0 1 1
|
|
5.4118217415 1.0000000000
|
|
7 1 1 1 1
|
|
0.2528823368 1.0000000000
|
|
8 1 1 1 1
|
|
0.4700490505 1.0000000000
|
|
9 1 1 1 1
|
|
0.8609723615 1.0000000000
|
|
10 1 1 1 1
|
|
1.5920416579 1.0000000000
|
|
11 1 1 1 1
|
|
2.9245371289 1.0000000000
|
|
12 1 1 1 1
|
|
5.3530544820 1.0000000000
|
|
13 2 2 1 1
|
|
0.2526701453 1.0000000000
|
|
14 2 2 1 1
|
|
0.5745095978 1.0000000000
|
|
15 2 2 1 1
|
|
1.1925519933 1.0000000000
|
|
16 2 2 1 1
|
|
2.2496826593 1.0000000000
|
|
17 2 2 1 1
|
|
5.0503410852 1.0000000000
|
|
18 3 3 1 1
|
|
0.3258510973 1.0000000000
|
|
19 3 3 1 1
|
|
0.9552795573 1.0000000000
|
|
20 3 3 1 1
|
|
2.0040962290 1.0000000000
|
|
21 4 4 1 1
|
|
0.3631013859 1.0000000000
|
|
22 4 4 1 1
|
|
0.9501142491 1.0000000000
|
|
23 4 4 1 1
|
|
2.0713349554 1.0000000000
|
|
24 5 5 1 1
|
|
0.4129735408 1.0000000000
|
|
25 5 5 1 1
|
|
1.2606611827 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 2.6e-06
|
|
Os RI_127_7_6_5_4_3_2_0_2.6e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.2279752251 1.0000000000
|
|
2 0 0 1 1
|
|
0.3935650922 1.0000000000
|
|
3 0 0 1 1
|
|
0.6823727516 1.0000000000
|
|
4 0 0 1 1
|
|
1.1605119075 1.0000000000
|
|
5 0 0 1 1
|
|
1.9587827175 1.0000000000
|
|
6 0 0 1 1
|
|
3.2744685852 1.0000000000
|
|
7 0 0 1 1
|
|
5.4298605995 1.0000000000
|
|
8 1 1 1 1
|
|
0.2447771233 1.0000000000
|
|
9 1 1 1 1
|
|
0.4559883803 1.0000000000
|
|
10 1 1 1 1
|
|
0.8205665444 1.0000000000
|
|
11 1 1 1 1
|
|
1.5221493183 1.0000000000
|
|
12 1 1 1 1
|
|
2.8377791460 1.0000000000
|
|
13 1 1 1 1
|
|
5.1798376858 1.0000000000
|
|
14 2 2 1 1
|
|
0.2170079123 1.0000000000
|
|
15 2 2 1 1
|
|
0.4731333496 1.0000000000
|
|
16 2 2 1 1
|
|
0.9966623058 1.0000000000
|
|
17 2 2 1 1
|
|
1.9859679054 1.0000000000
|
|
18 2 2 1 1
|
|
3.0740330915 1.0000000000
|
|
19 3 3 1 1
|
|
0.3101195225 1.0000000000
|
|
20 3 3 1 1
|
|
0.9097082851 1.0000000000
|
|
21 3 3 1 1
|
|
1.3900323014 1.0000000000
|
|
22 3 3 1 1
|
|
2.3323331906 1.0000000000
|
|
23 4 4 1 1
|
|
0.3665368053 1.0000000000
|
|
24 4 4 1 1
|
|
1.1354845287 1.0000000000
|
|
25 4 4 1 1
|
|
2.0961476339 1.0000000000
|
|
26 5 5 1 1
|
|
0.3747092397 1.0000000000
|
|
27 5 5 1 1
|
|
1.3369696835 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 7.8e-07
|
|
Os RI_137_7_7_5_5_3_2_0_7.8e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.2563550316 1.0000000000
|
|
2 0 0 1 1
|
|
0.4280392171 1.0000000000
|
|
3 0 0 1 1
|
|
0.7137318851 1.0000000000
|
|
4 0 0 1 1
|
|
1.1874620689 1.0000000000
|
|
5 0 0 1 1
|
|
1.9760716927 1.0000000000
|
|
6 0 0 1 1
|
|
3.2825352686 1.0000000000
|
|
7 0 0 1 1
|
|
5.4382423331 1.0000000000
|
|
8 1 1 1 1
|
|
0.2487770574 1.0000000000
|
|
9 1 1 1 1
|
|
0.4218221400 1.0000000000
|
|
10 1 1 1 1
|
|
0.7093944940 1.0000000000
|
|
11 1 1 1 1
|
|
1.1809907431 1.0000000000
|
|
12 1 1 1 1
|
|
1.9618601274 1.0000000000
|
|
13 1 1 1 1
|
|
3.2598556907 1.0000000000
|
|
14 1 1 1 1
|
|
5.4085794906 1.0000000000
|
|
15 2 2 1 1
|
|
0.2464501771 1.0000000000
|
|
16 2 2 1 1
|
|
0.5820902049 1.0000000000
|
|
17 2 2 1 1
|
|
1.2494872451 1.0000000000
|
|
18 2 2 1 1
|
|
2.0186104519 1.0000000000
|
|
19 2 2 1 1
|
|
4.7110150556 1.0000000000
|
|
20 3 3 1 1
|
|
0.3161534710 1.0000000000
|
|
21 3 3 1 1
|
|
0.5219991520 1.0000000000
|
|
22 3 3 1 1
|
|
1.0533115050 1.0000000000
|
|
23 3 3 1 1
|
|
2.2813214132 1.0000000000
|
|
24 3 3 1 1
|
|
5.4150866195 1.0000000000
|
|
25 4 4 1 1
|
|
0.3261996088 1.0000000000
|
|
26 4 4 1 1
|
|
0.9849094169 1.0000000000
|
|
27 4 4 1 1
|
|
2.1009606266 1.0000000000
|
|
28 5 5 1 1
|
|
0.5459250019 1.0000000000
|
|
29 5 5 1 1
|
|
1.4162514300 1.0000000000
|
|
|
|
# RI basis set for Os, GTH-PBE-q16 pseudo, relative accuracy of RI-MP2: 3.5e-07
|
|
Os RI_156_6_7_5_5_4_3_0_3.5e-07
|
|
30
|
|
1 0 0 1 1
|
|
0.2006165568 1.0000000000
|
|
2 0 0 1 1
|
|
0.4615537144 1.0000000000
|
|
3 0 0 1 1
|
|
1.0530670520 1.0000000000
|
|
4 0 0 1 1
|
|
1.8952974022 1.0000000000
|
|
5 0 0 1 1
|
|
3.3002763577 1.0000000000
|
|
6 0 0 1 1
|
|
5.4065536547 1.0000000000
|
|
7 1 1 1 1
|
|
0.2351531541 1.0000000000
|
|
8 1 1 1 1
|
|
0.4046552717 1.0000000000
|
|
9 1 1 1 1
|
|
0.7041389169 1.0000000000
|
|
10 1 1 1 1
|
|
1.1680001242 1.0000000000
|
|
11 1 1 1 1
|
|
1.9365776238 1.0000000000
|
|
12 1 1 1 1
|
|
3.2257407776 1.0000000000
|
|
13 1 1 1 1
|
|
5.3361359721 1.0000000000
|
|
14 2 2 1 1
|
|
0.2342476549 1.0000000000
|
|
15 2 2 1 1
|
|
0.5974703001 1.0000000000
|
|
16 2 2 1 1
|
|
1.2972538510 1.0000000000
|
|
17 2 2 1 1
|
|
1.8822219777 1.0000000000
|
|
18 2 2 1 1
|
|
4.5286655212 1.0000000000
|
|
19 3 3 1 1
|
|
0.3026582254 1.0000000000
|
|
20 3 3 1 1
|
|
0.4274927404 1.0000000000
|
|
21 3 3 1 1
|
|
1.0040443151 1.0000000000
|
|
22 3 3 1 1
|
|
2.2263156387 1.0000000000
|
|
23 3 3 1 1
|
|
4.8910000800 1.0000000000
|
|
24 4 4 1 1
|
|
0.3311797722 1.0000000000
|
|
25 4 4 1 1
|
|
0.7529439014 1.0000000000
|
|
26 4 4 1 1
|
|
1.6110860355 1.0000000000
|
|
27 4 4 1 1
|
|
2.9722264998 1.0000000000
|
|
28 5 5 1 1
|
|
0.4842921891 1.0000000000
|
|
29 5 5 1 1
|
|
1.3340815686 1.0000000000
|
|
30 5 5 1 1
|
|
3.3772947750 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.1e-02
|
|
Ir RI_32_2_2_2_2_0_0_0_2.1e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.3674589197 1.0000000000
|
|
2 0 0 1 1
|
|
0.8708604371 1.0000000000
|
|
3 1 1 1 1
|
|
0.4780578482 1.0000000000
|
|
4 1 1 1 1
|
|
1.4167470887 1.0000000000
|
|
5 2 2 1 1
|
|
0.5730901284 1.0000000000
|
|
6 2 2 1 1
|
|
2.0260872547 1.0000000000
|
|
7 3 3 1 1
|
|
0.6923215655 1.0000000000
|
|
8 3 3 1 1
|
|
2.5449478776 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 9.1e-03
|
|
Ir RI_45_3_3_2_2_1_0_0_9.1e-03
|
|
11
|
|
1 0 0 1 1
|
|
0.8457919194 1.0000000000
|
|
2 0 0 1 1
|
|
1.0122384031 1.0000000000
|
|
3 0 0 1 1
|
|
2.5111511078 1.0000000000
|
|
4 1 1 1 1
|
|
0.5132988635 1.0000000000
|
|
5 1 1 1 1
|
|
0.8852813962 1.0000000000
|
|
6 1 1 1 1
|
|
1.0752986945 1.0000000000
|
|
7 2 2 1 1
|
|
0.6937623706 1.0000000000
|
|
8 2 2 1 1
|
|
1.8200554708 1.0000000000
|
|
9 3 3 1 1
|
|
0.7464962540 1.0000000000
|
|
10 3 3 1 1
|
|
2.1363128677 1.0000000000
|
|
11 4 4 1 1
|
|
1.9265866023 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 4.5e-03
|
|
Ir RI_57_4_3_2_2_1_1_0_4.5e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.2679943368 1.0000000000
|
|
2 0 0 1 1
|
|
0.7184618448 1.0000000000
|
|
3 0 0 1 1
|
|
1.0954256734 1.0000000000
|
|
4 0 0 1 1
|
|
3.3007394947 1.0000000000
|
|
5 1 1 1 1
|
|
0.6113945634 1.0000000000
|
|
6 1 1 1 1
|
|
0.8501771851 1.0000000000
|
|
7 1 1 1 1
|
|
1.1851340224 1.0000000000
|
|
8 2 2 1 1
|
|
0.7537507292 1.0000000000
|
|
9 2 2 1 1
|
|
1.5306118041 1.0000000000
|
|
10 3 3 1 1
|
|
0.8637881409 1.0000000000
|
|
11 3 3 1 1
|
|
1.9026626581 1.0000000000
|
|
12 4 4 1 1
|
|
2.2390157118 1.0000000000
|
|
13 5 5 1 1
|
|
1.1209098533 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.0e-03
|
|
Ir RI_69_4_3_3_3_1_1_0_2.0e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.2227066647 1.0000000000
|
|
2 0 0 1 1
|
|
0.6215488888 1.0000000000
|
|
3 0 0 1 1
|
|
1.1520104012 1.0000000000
|
|
4 0 0 1 1
|
|
3.4765927537 1.0000000000
|
|
5 1 1 1 1
|
|
0.3067308429 1.0000000000
|
|
6 1 1 1 1
|
|
0.7399074712 1.0000000000
|
|
7 1 1 1 1
|
|
1.1230928664 1.0000000000
|
|
8 2 2 1 1
|
|
0.2846561718 1.0000000000
|
|
9 2 2 1 1
|
|
1.0050921984 1.0000000000
|
|
10 2 2 1 1
|
|
1.5803131626 1.0000000000
|
|
11 3 3 1 1
|
|
0.2988779127 1.0000000000
|
|
12 3 3 1 1
|
|
0.9146972081 1.0000000000
|
|
13 3 3 1 1
|
|
2.4057003569 1.0000000000
|
|
14 4 4 1 1
|
|
2.0753350070 1.0000000000
|
|
15 5 5 1 1
|
|
1.2087223881 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 6.7e-04
|
|
Ir RI_78_4_3_3_3_2_1_0_6.7e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.2637284104 1.0000000000
|
|
2 0 0 1 1
|
|
0.5828209722 1.0000000000
|
|
3 0 0 1 1
|
|
1.0386185202 1.0000000000
|
|
4 0 0 1 1
|
|
3.1730712456 1.0000000000
|
|
5 1 1 1 1
|
|
0.3428537496 1.0000000000
|
|
6 1 1 1 1
|
|
0.8169295714 1.0000000000
|
|
7 1 1 1 1
|
|
1.0607422184 1.0000000000
|
|
8 2 2 1 1
|
|
0.3604626068 1.0000000000
|
|
9 2 2 1 1
|
|
1.0552482366 1.0000000000
|
|
10 2 2 1 1
|
|
1.4299504047 1.0000000000
|
|
11 3 3 1 1
|
|
0.4431807981 1.0000000000
|
|
12 3 3 1 1
|
|
0.9441962372 1.0000000000
|
|
13 3 3 1 1
|
|
2.3891643079 1.0000000000
|
|
14 4 4 1 1
|
|
0.8591665930 1.0000000000
|
|
15 4 4 1 1
|
|
2.3668841143 1.0000000000
|
|
16 5 5 1 1
|
|
1.2406888000 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.6e-04
|
|
Ir RI_90_4_4_3_3_3_1_0_2.6e-04
|
|
18
|
|
1 0 0 1 1
|
|
0.2385581411 1.0000000000
|
|
2 0 0 1 1
|
|
0.6856891399 1.0000000000
|
|
3 0 0 1 1
|
|
1.1386339352 1.0000000000
|
|
4 0 0 1 1
|
|
3.2571252302 1.0000000000
|
|
5 1 1 1 1
|
|
0.2636980941 1.0000000000
|
|
6 1 1 1 1
|
|
0.7551993475 1.0000000000
|
|
7 1 1 1 1
|
|
1.5784409902 1.0000000000
|
|
8 1 1 1 1
|
|
3.3297259674 1.0000000000
|
|
9 2 2 1 1
|
|
0.3011654428 1.0000000000
|
|
10 2 2 1 1
|
|
1.0676166944 1.0000000000
|
|
11 2 2 1 1
|
|
1.6022498279 1.0000000000
|
|
12 3 3 1 1
|
|
0.3215037555 1.0000000000
|
|
13 3 3 1 1
|
|
0.9830575428 1.0000000000
|
|
14 3 3 1 1
|
|
2.0858942993 1.0000000000
|
|
15 4 4 1 1
|
|
0.2824177592 1.0000000000
|
|
16 4 4 1 1
|
|
0.9391116764 1.0000000000
|
|
17 4 4 1 1
|
|
2.2887579492 1.0000000000
|
|
18 5 5 1 1
|
|
1.2320602453 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.3e-04
|
|
Ir RI_96_5_4_4_3_3_1_0_1.3e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.2206216479 1.0000000000
|
|
2 0 0 1 1
|
|
0.5499249659 1.0000000000
|
|
3 0 0 1 1
|
|
1.2605510868 1.0000000000
|
|
4 0 0 1 1
|
|
2.4316438854 1.0000000000
|
|
5 0 0 1 1
|
|
4.9290696444 1.0000000000
|
|
6 1 1 1 1
|
|
0.2525249609 1.0000000000
|
|
7 1 1 1 1
|
|
0.7117716677 1.0000000000
|
|
8 1 1 1 1
|
|
1.6161421619 1.0000000000
|
|
9 1 1 1 1
|
|
2.9337455939 1.0000000000
|
|
10 2 2 1 1
|
|
0.2737989992 1.0000000000
|
|
11 2 2 1 1
|
|
0.8161933579 1.0000000000
|
|
12 2 2 1 1
|
|
1.6778838721 1.0000000000
|
|
13 2 2 1 1
|
|
3.1677867217 1.0000000000
|
|
14 3 3 1 1
|
|
0.3381589911 1.0000000000
|
|
15 3 3 1 1
|
|
0.9627859798 1.0000000000
|
|
16 3 3 1 1
|
|
2.1335494251 1.0000000000
|
|
17 4 4 1 1
|
|
0.3640847022 1.0000000000
|
|
18 4 4 1 1
|
|
1.0049463572 1.0000000000
|
|
19 4 4 1 1
|
|
2.1423825519 1.0000000000
|
|
20 5 5 1 1
|
|
1.2195547019 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 2.3e-05
|
|
Ir RI_110_5_5_4_3_3_2_0_2.3e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1936341183 1.0000000000
|
|
2 0 0 1 1
|
|
0.5193859536 1.0000000000
|
|
3 0 0 1 1
|
|
1.1182565040 1.0000000000
|
|
4 0 0 1 1
|
|
1.8306422744 1.0000000000
|
|
5 0 0 1 1
|
|
3.9590256241 1.0000000000
|
|
6 1 1 1 1
|
|
0.2425957432 1.0000000000
|
|
7 1 1 1 1
|
|
0.5751851957 1.0000000000
|
|
8 1 1 1 1
|
|
0.9990639102 1.0000000000
|
|
9 1 1 1 1
|
|
1.7111153737 1.0000000000
|
|
10 1 1 1 1
|
|
4.0571080320 1.0000000000
|
|
11 2 2 1 1
|
|
0.2711035927 1.0000000000
|
|
12 2 2 1 1
|
|
0.7684353312 1.0000000000
|
|
13 2 2 1 1
|
|
1.7291194847 1.0000000000
|
|
14 2 2 1 1
|
|
2.0651656366 1.0000000000
|
|
15 3 3 1 1
|
|
0.3381977625 1.0000000000
|
|
16 3 3 1 1
|
|
1.0264904581 1.0000000000
|
|
17 3 3 1 1
|
|
2.1265238331 1.0000000000
|
|
18 4 4 1 1
|
|
0.3553118281 1.0000000000
|
|
19 4 4 1 1
|
|
0.9186107316 1.0000000000
|
|
20 4 4 1 1
|
|
2.0789818878 1.0000000000
|
|
21 5 5 1 1
|
|
0.4144123569 1.0000000000
|
|
22 5 5 1 1
|
|
1.3592780736 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 9.8e-06
|
|
Ir RI_122_7_6_4_4_3_2_0_9.8e-06
|
|
26
|
|
1 0 0 1 1
|
|
0.1859683391 1.0000000000
|
|
2 0 0 1 1
|
|
0.3302388595 1.0000000000
|
|
3 0 0 1 1
|
|
0.5868307371 1.0000000000
|
|
4 0 0 1 1
|
|
1.0394597198 1.0000000000
|
|
5 0 0 1 1
|
|
1.8308537487 1.0000000000
|
|
6 0 0 1 1
|
|
3.2081017825 1.0000000000
|
|
7 0 0 1 1
|
|
5.6158088530 1.0000000000
|
|
8 1 1 1 1
|
|
0.2051430138 1.0000000000
|
|
9 1 1 1 1
|
|
0.3867269675 1.0000000000
|
|
10 1 1 1 1
|
|
0.8211337628 1.0000000000
|
|
11 1 1 1 1
|
|
1.5326051356 1.0000000000
|
|
12 1 1 1 1
|
|
2.7105031511 1.0000000000
|
|
13 1 1 1 1
|
|
5.1109545781 1.0000000000
|
|
14 2 2 1 1
|
|
0.2473626669 1.0000000000
|
|
15 2 2 1 1
|
|
0.6561545208 1.0000000000
|
|
16 2 2 1 1
|
|
1.3063503501 1.0000000000
|
|
17 2 2 1 1
|
|
1.7569572906 1.0000000000
|
|
18 3 3 1 1
|
|
0.3110920691 1.0000000000
|
|
19 3 3 1 1
|
|
0.6337567315 1.0000000000
|
|
20 3 3 1 1
|
|
1.2247834056 1.0000000000
|
|
21 3 3 1 1
|
|
2.2154319990 1.0000000000
|
|
22 4 4 1 1
|
|
0.3469397633 1.0000000000
|
|
23 4 4 1 1
|
|
0.7927759277 1.0000000000
|
|
24 4 4 1 1
|
|
2.0874291958 1.0000000000
|
|
25 5 5 1 1
|
|
0.5273035018 1.0000000000
|
|
26 5 5 1 1
|
|
1.5008957796 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.8e-06
|
|
Ir RI_127_7_6_5_4_3_2_0_1.8e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1843597537 1.0000000000
|
|
2 0 0 1 1
|
|
0.3287164415 1.0000000000
|
|
3 0 0 1 1
|
|
0.5913444924 1.0000000000
|
|
4 0 0 1 1
|
|
1.0548182130 1.0000000000
|
|
5 0 0 1 1
|
|
1.8484681099 1.0000000000
|
|
6 0 0 1 1
|
|
3.2162404743 1.0000000000
|
|
7 0 0 1 1
|
|
5.6074870874 1.0000000000
|
|
8 1 1 1 1
|
|
0.2097680401 1.0000000000
|
|
9 1 1 1 1
|
|
0.3872918878 1.0000000000
|
|
10 1 1 1 1
|
|
0.8640073670 1.0000000000
|
|
11 1 1 1 1
|
|
1.5538678072 1.0000000000
|
|
12 1 1 1 1
|
|
2.4772006548 1.0000000000
|
|
13 1 1 1 1
|
|
4.6052020567 1.0000000000
|
|
14 2 2 1 1
|
|
0.2315803597 1.0000000000
|
|
15 2 2 1 1
|
|
0.5735684401 1.0000000000
|
|
16 2 2 1 1
|
|
1.2286925665 1.0000000000
|
|
17 2 2 1 1
|
|
1.8436014612 1.0000000000
|
|
18 2 2 1 1
|
|
3.9634573007 1.0000000000
|
|
19 3 3 1 1
|
|
0.2850006049 1.0000000000
|
|
20 3 3 1 1
|
|
0.4929545701 1.0000000000
|
|
21 3 3 1 1
|
|
1.2646047990 1.0000000000
|
|
22 3 3 1 1
|
|
2.1194036742 1.0000000000
|
|
23 4 4 1 1
|
|
0.3178151007 1.0000000000
|
|
24 4 4 1 1
|
|
0.9387218832 1.0000000000
|
|
25 4 4 1 1
|
|
2.1402275625 1.0000000000
|
|
26 5 5 1 1
|
|
0.5754293986 1.0000000000
|
|
27 5 5 1 1
|
|
1.5653044471 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 6.7e-07
|
|
Ir RI_144_7_5_5_4_4_3_0_6.7e-07
|
|
28
|
|
1 0 0 1 1
|
|
0.1908053561 1.0000000000
|
|
2 0 0 1 1
|
|
0.3349512241 1.0000000000
|
|
3 0 0 1 1
|
|
0.5889949314 1.0000000000
|
|
4 0 0 1 1
|
|
1.0408678349 1.0000000000
|
|
5 0 0 1 1
|
|
1.8441510725 1.0000000000
|
|
6 0 0 1 1
|
|
3.2486385709 1.0000000000
|
|
7 0 0 1 1
|
|
5.6820371292 1.0000000000
|
|
8 1 1 1 1
|
|
0.1903329655 1.0000000000
|
|
9 1 1 1 1
|
|
0.5090809748 1.0000000000
|
|
10 1 1 1 1
|
|
1.1887643129 1.0000000000
|
|
11 1 1 1 1
|
|
1.7078742689 1.0000000000
|
|
12 1 1 1 1
|
|
3.8645074291 1.0000000000
|
|
13 2 2 1 1
|
|
0.2251389520 1.0000000000
|
|
14 2 2 1 1
|
|
0.5684324959 1.0000000000
|
|
15 2 2 1 1
|
|
1.3017901182 1.0000000000
|
|
16 2 2 1 1
|
|
1.9559932651 1.0000000000
|
|
17 2 2 1 1
|
|
4.7344043491 1.0000000000
|
|
18 3 3 1 1
|
|
0.2433188856 1.0000000000
|
|
19 3 3 1 1
|
|
0.6243334184 1.0000000000
|
|
20 3 3 1 1
|
|
1.4102140319 1.0000000000
|
|
21 3 3 1 1
|
|
2.1884760307 1.0000000000
|
|
22 4 4 1 1
|
|
0.2721623150 1.0000000000
|
|
23 4 4 1 1
|
|
0.8055309816 1.0000000000
|
|
24 4 4 1 1
|
|
1.6721880637 1.0000000000
|
|
25 4 4 1 1
|
|
3.3644483928 1.0000000000
|
|
26 5 5 1 1
|
|
0.2662165127 1.0000000000
|
|
27 5 5 1 1
|
|
0.6851837264 1.0000000000
|
|
28 5 5 1 1
|
|
1.5768234151 1.0000000000
|
|
|
|
# RI basis set for Ir, GTH-PBE-q17 pseudo, relative accuracy of RI-MP2: 1.9e-07
|
|
Ir RI_155_7_7_6_4_4_3_0_1.9e-07
|
|
31
|
|
1 0 0 1 1
|
|
0.1856493984 1.0000000000
|
|
2 0 0 1 1
|
|
0.3306821523 1.0000000000
|
|
3 0 0 1 1
|
|
0.5880763785 1.0000000000
|
|
4 0 0 1 1
|
|
1.0445111632 1.0000000000
|
|
5 0 0 1 1
|
|
1.8491833697 1.0000000000
|
|
6 0 0 1 1
|
|
3.2540440351 1.0000000000
|
|
7 0 0 1 1
|
|
5.6892754799 1.0000000000
|
|
8 1 1 1 1
|
|
0.1881369135 1.0000000000
|
|
9 1 1 1 1
|
|
0.3312181601 1.0000000000
|
|
10 1 1 1 1
|
|
0.5893308303 1.0000000000
|
|
11 1 1 1 1
|
|
1.0428467034 1.0000000000
|
|
12 1 1 1 1
|
|
1.8306836183 1.0000000000
|
|
13 1 1 1 1
|
|
3.1975783832 1.0000000000
|
|
14 1 1 1 1
|
|
5.5882415041 1.0000000000
|
|
15 2 2 1 1
|
|
0.2178663792 1.0000000000
|
|
16 2 2 1 1
|
|
0.3952734178 1.0000000000
|
|
17 2 2 1 1
|
|
0.7446878373 1.0000000000
|
|
18 2 2 1 1
|
|
1.4381644289 1.0000000000
|
|
19 2 2 1 1
|
|
2.7070813334 1.0000000000
|
|
20 2 2 1 1
|
|
5.4077600585 1.0000000000
|
|
21 3 3 1 1
|
|
0.2397966316 1.0000000000
|
|
22 3 3 1 1
|
|
0.5945603366 1.0000000000
|
|
23 3 3 1 1
|
|
1.3923156358 1.0000000000
|
|
24 3 3 1 1
|
|
2.0489678530 1.0000000000
|
|
25 4 4 1 1
|
|
0.2739280951 1.0000000000
|
|
26 4 4 1 1
|
|
0.8435244188 1.0000000000
|
|
27 4 4 1 1
|
|
1.7294132406 1.0000000000
|
|
28 4 4 1 1
|
|
3.2815858267 1.0000000000
|
|
29 5 5 1 1
|
|
0.2930709386 1.0000000000
|
|
30 5 5 1 1
|
|
0.7369924967 1.0000000000
|
|
31 5 5 1 1
|
|
1.6342466148 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.2e-02
|
|
Pt RI_32_2_2_2_2_0_0_0_2.2e-02
|
|
8
|
|
1 0 0 1 1
|
|
0.3693279183 1.0000000000
|
|
2 0 0 1 1
|
|
0.7916751497 1.0000000000
|
|
3 1 1 1 1
|
|
0.5120171518 1.0000000000
|
|
4 1 1 1 1
|
|
1.2971876829 1.0000000000
|
|
5 2 2 1 1
|
|
0.6193080624 1.0000000000
|
|
6 2 2 1 1
|
|
1.9507295045 1.0000000000
|
|
7 3 3 1 1
|
|
0.6922343847 1.0000000000
|
|
8 3 3 1 1
|
|
2.5057511336 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.1e-02
|
|
Pt RI_44_2_3_2_2_1_0_0_1.1e-02
|
|
10
|
|
1 0 0 1 1
|
|
0.3534183786 1.0000000000
|
|
2 0 0 1 1
|
|
1.2032155534 1.0000000000
|
|
3 1 1 1 1
|
|
0.5372547319 1.0000000000
|
|
4 1 1 1 1
|
|
0.9081723198 1.0000000000
|
|
5 1 1 1 1
|
|
1.4927741282 1.0000000000
|
|
6 2 2 1 1
|
|
0.6176673842 1.0000000000
|
|
7 2 2 1 1
|
|
1.6181839972 1.0000000000
|
|
8 3 3 1 1
|
|
0.6849654455 1.0000000000
|
|
9 3 3 1 1
|
|
2.0232404626 1.0000000000
|
|
10 4 4 1 1
|
|
1.8648729123 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 5.0e-03
|
|
Pt RI_57_4_3_2_2_1_1_0_5.0e-03
|
|
13
|
|
1 0 0 1 1
|
|
0.3616517213 1.0000000000
|
|
2 0 0 1 1
|
|
0.7228529671 1.0000000000
|
|
3 0 0 1 1
|
|
1.3161876478 1.0000000000
|
|
4 0 0 1 1
|
|
3.7872264962 1.0000000000
|
|
5 1 1 1 1
|
|
0.5781330115 1.0000000000
|
|
6 1 1 1 1
|
|
0.8745473893 1.0000000000
|
|
7 1 1 1 1
|
|
1.3657827679 1.0000000000
|
|
8 2 2 1 1
|
|
0.6987038311 1.0000000000
|
|
9 2 2 1 1
|
|
1.5000455150 1.0000000000
|
|
10 3 3 1 1
|
|
0.8650329156 1.0000000000
|
|
11 3 3 1 1
|
|
2.0101111383 1.0000000000
|
|
12 4 4 1 1
|
|
2.1006087023 1.0000000000
|
|
13 5 5 1 1
|
|
1.1643398275 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.4e-03
|
|
Pt RI_65_4_4_3_2_1_1_0_2.4e-03
|
|
15
|
|
1 0 0 1 1
|
|
0.2827402103 1.0000000000
|
|
2 0 0 1 1
|
|
0.5254892145 1.0000000000
|
|
3 0 0 1 1
|
|
1.1279508330 1.0000000000
|
|
4 0 0 1 1
|
|
2.6338337695 1.0000000000
|
|
5 1 1 1 1
|
|
0.3736738396 1.0000000000
|
|
6 1 1 1 1
|
|
0.8049852683 1.0000000000
|
|
7 1 1 1 1
|
|
1.2966818781 1.0000000000
|
|
8 1 1 1 1
|
|
3.9461684643 1.0000000000
|
|
9 2 2 1 1
|
|
0.5585704498 1.0000000000
|
|
10 2 2 1 1
|
|
0.9855032127 1.0000000000
|
|
11 2 2 1 1
|
|
1.5874450793 1.0000000000
|
|
12 3 3 1 1
|
|
0.7453600713 1.0000000000
|
|
13 3 3 1 1
|
|
1.8830294188 1.0000000000
|
|
14 4 4 1 1
|
|
2.3776035032 1.0000000000
|
|
15 5 5 1 1
|
|
1.1086465552 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.2e-03
|
|
Pt RI_75_5_4_3_2_2_1_0_1.2e-03
|
|
17
|
|
1 0 0 1 1
|
|
0.3042953792 1.0000000000
|
|
2 0 0 1 1
|
|
0.5918723509 1.0000000000
|
|
3 0 0 1 1
|
|
1.1384057506 1.0000000000
|
|
4 0 0 1 1
|
|
2.5030826153 1.0000000000
|
|
5 0 0 1 1
|
|
5.6899276640 1.0000000000
|
|
6 1 1 1 1
|
|
0.3705878682 1.0000000000
|
|
7 1 1 1 1
|
|
0.7486900948 1.0000000000
|
|
8 1 1 1 1
|
|
1.3299190712 1.0000000000
|
|
9 1 1 1 1
|
|
3.9096388250 1.0000000000
|
|
10 2 2 1 1
|
|
0.5296908587 1.0000000000
|
|
11 2 2 1 1
|
|
0.9817602846 1.0000000000
|
|
12 2 2 1 1
|
|
1.6316678876 1.0000000000
|
|
13 3 3 1 1
|
|
0.7408855945 1.0000000000
|
|
14 3 3 1 1
|
|
1.8691019100 1.0000000000
|
|
15 4 4 1 1
|
|
0.6456609273 1.0000000000
|
|
16 4 4 1 1
|
|
2.0824350565 1.0000000000
|
|
17 5 5 1 1
|
|
1.0897173861 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 3.2e-04
|
|
Pt RI_89_3_4_3_3_3_1_0_3.2e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.3390878050 1.0000000000
|
|
2 0 0 1 1
|
|
0.9624724531 1.0000000000
|
|
3 0 0 1 1
|
|
2.5123272991 1.0000000000
|
|
4 1 1 1 1
|
|
0.3166979181 1.0000000000
|
|
5 1 1 1 1
|
|
0.7207220589 1.0000000000
|
|
6 1 1 1 1
|
|
1.4902633698 1.0000000000
|
|
7 1 1 1 1
|
|
4.0514491388 1.0000000000
|
|
8 2 2 1 1
|
|
0.3568526522 1.0000000000
|
|
9 2 2 1 1
|
|
1.0082740076 1.0000000000
|
|
10 2 2 1 1
|
|
1.6548383278 1.0000000000
|
|
11 3 3 1 1
|
|
0.3915548937 1.0000000000
|
|
12 3 3 1 1
|
|
0.9472359093 1.0000000000
|
|
13 3 3 1 1
|
|
2.1515941941 1.0000000000
|
|
14 4 4 1 1
|
|
0.3707410612 1.0000000000
|
|
15 4 4 1 1
|
|
0.9442646209 1.0000000000
|
|
16 4 4 1 1
|
|
2.1771987065 1.0000000000
|
|
17 5 5 1 1
|
|
1.2197677555 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.4e-04
|
|
Pt RI_98_4_5_4_3_3_1_0_1.4e-04
|
|
20
|
|
1 0 0 1 1
|
|
0.3596466767 1.0000000000
|
|
2 0 0 1 1
|
|
1.0102792811 1.0000000000
|
|
3 0 0 1 1
|
|
1.9713187336 1.0000000000
|
|
4 0 0 1 1
|
|
4.0808884781 1.0000000000
|
|
5 1 1 1 1
|
|
0.2207040863 1.0000000000
|
|
6 1 1 1 1
|
|
0.7457914589 1.0000000000
|
|
7 1 1 1 1
|
|
1.3486595625 1.0000000000
|
|
8 1 1 1 1
|
|
2.2897988631 1.0000000000
|
|
9 1 1 1 1
|
|
5.1215548401 1.0000000000
|
|
10 2 2 1 1
|
|
0.2724596848 1.0000000000
|
|
11 2 2 1 1
|
|
0.7380678525 1.0000000000
|
|
12 2 2 1 1
|
|
1.5239191072 1.0000000000
|
|
13 2 2 1 1
|
|
2.5500010051 1.0000000000
|
|
14 3 3 1 1
|
|
0.2863213876 1.0000000000
|
|
15 3 3 1 1
|
|
0.7995822565 1.0000000000
|
|
16 3 3 1 1
|
|
2.0212180900 1.0000000000
|
|
17 4 4 1 1
|
|
0.2880733447 1.0000000000
|
|
18 4 4 1 1
|
|
0.8265654344 1.0000000000
|
|
19 4 4 1 1
|
|
1.9139406518 1.0000000000
|
|
20 5 5 1 1
|
|
1.1056222285 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 6.6e-05
|
|
Pt RI_108_6_4_4_3_3_2_0_6.6e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.2913727065 1.0000000000
|
|
2 0 0 1 1
|
|
0.5448996066 1.0000000000
|
|
3 0 0 1 1
|
|
0.9949922383 1.0000000000
|
|
4 0 0 1 1
|
|
1.7777709059 1.0000000000
|
|
5 0 0 1 1
|
|
3.2309473936 1.0000000000
|
|
6 0 0 1 1
|
|
6.0077220750 1.0000000000
|
|
7 1 1 1 1
|
|
0.2441189981 1.0000000000
|
|
8 1 1 1 1
|
|
0.7058659409 1.0000000000
|
|
9 1 1 1 1
|
|
1.7338103165 1.0000000000
|
|
10 1 1 1 1
|
|
2.4671039463 1.0000000000
|
|
11 2 2 1 1
|
|
0.3102086947 1.0000000000
|
|
12 2 2 1 1
|
|
0.7149272086 1.0000000000
|
|
13 2 2 1 1
|
|
1.5844944717 1.0000000000
|
|
14 2 2 1 1
|
|
3.4302358006 1.0000000000
|
|
15 3 3 1 1
|
|
0.3403452325 1.0000000000
|
|
16 3 3 1 1
|
|
0.9556336180 1.0000000000
|
|
17 3 3 1 1
|
|
2.0309513096 1.0000000000
|
|
18 4 4 1 1
|
|
0.3931437447 1.0000000000
|
|
19 4 4 1 1
|
|
0.9068381530 1.0000000000
|
|
20 4 4 1 1
|
|
2.0985025227 1.0000000000
|
|
21 5 5 1 1
|
|
0.4243788872 1.0000000000
|
|
22 5 5 1 1
|
|
1.2082255639 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.6e-05
|
|
Pt RI_110_5_5_4_3_3_2_0_2.6e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.2175442493 1.0000000000
|
|
2 0 0 1 1
|
|
0.4989037714 1.0000000000
|
|
3 0 0 1 1
|
|
1.0888764719 1.0000000000
|
|
4 0 0 1 1
|
|
2.1785304248 1.0000000000
|
|
5 0 0 1 1
|
|
4.6562739944 1.0000000000
|
|
6 1 1 1 1
|
|
0.2489120988 1.0000000000
|
|
7 1 1 1 1
|
|
0.7311155719 1.0000000000
|
|
8 1 1 1 1
|
|
1.1685452148 1.0000000000
|
|
9 1 1 1 1
|
|
2.0995776601 1.0000000000
|
|
10 1 1 1 1
|
|
4.6820718587 1.0000000000
|
|
11 2 2 1 1
|
|
0.2846240688 1.0000000000
|
|
12 2 2 1 1
|
|
0.7587462314 1.0000000000
|
|
13 2 2 1 1
|
|
1.5739695761 1.0000000000
|
|
14 2 2 1 1
|
|
2.4906135861 1.0000000000
|
|
15 3 3 1 1
|
|
0.3340582506 1.0000000000
|
|
16 3 3 1 1
|
|
0.9931616162 1.0000000000
|
|
17 3 3 1 1
|
|
2.0336314361 1.0000000000
|
|
18 4 4 1 1
|
|
0.3753271552 1.0000000000
|
|
19 4 4 1 1
|
|
0.8660342478 1.0000000000
|
|
20 4 4 1 1
|
|
2.0080267542 1.0000000000
|
|
21 5 5 1 1
|
|
0.4089192851 1.0000000000
|
|
22 5 5 1 1
|
|
1.3036677367 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.2e-05
|
|
Pt RI_119_6_6_5_3_3_2_0_1.2e-05
|
|
25
|
|
1 0 0 1 1
|
|
0.2310083697 1.0000000000
|
|
2 0 0 1 1
|
|
0.4755488327 1.0000000000
|
|
3 0 0 1 1
|
|
0.9410820515 1.0000000000
|
|
4 0 0 1 1
|
|
1.7377463115 1.0000000000
|
|
5 0 0 1 1
|
|
3.2152223138 1.0000000000
|
|
6 0 0 1 1
|
|
5.9876796133 1.0000000000
|
|
7 1 1 1 1
|
|
0.2901449948 1.0000000000
|
|
8 1 1 1 1
|
|
0.5279291832 1.0000000000
|
|
9 1 1 1 1
|
|
0.8651946372 1.0000000000
|
|
10 1 1 1 1
|
|
1.6159196934 1.0000000000
|
|
11 1 1 1 1
|
|
3.0735605548 1.0000000000
|
|
12 1 1 1 1
|
|
5.7946414936 1.0000000000
|
|
13 2 2 1 1
|
|
0.3020459413 1.0000000000
|
|
14 2 2 1 1
|
|
0.6810561341 1.0000000000
|
|
15 2 2 1 1
|
|
1.3742627805 1.0000000000
|
|
16 2 2 1 1
|
|
2.2830048511 1.0000000000
|
|
17 2 2 1 1
|
|
5.3493317127 1.0000000000
|
|
18 3 3 1 1
|
|
0.3382117110 1.0000000000
|
|
19 3 3 1 1
|
|
0.9802232559 1.0000000000
|
|
20 3 3 1 1
|
|
2.0001579922 1.0000000000
|
|
21 4 4 1 1
|
|
0.3818395320 1.0000000000
|
|
22 4 4 1 1
|
|
0.7544780684 1.0000000000
|
|
23 4 4 1 1
|
|
2.0852005152 1.0000000000
|
|
24 5 5 1 1
|
|
0.4265448585 1.0000000000
|
|
25 5 5 1 1
|
|
1.2992413484 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 5.7e-06
|
|
Pt RI_131_7_6_5_3_3_3_0_5.7e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.2601893061 1.0000000000
|
|
2 0 0 1 1
|
|
0.4409250800 1.0000000000
|
|
3 0 0 1 1
|
|
0.7465010419 1.0000000000
|
|
4 0 0 1 1
|
|
1.2609179299 1.0000000000
|
|
5 0 0 1 1
|
|
2.1278191735 1.0000000000
|
|
6 0 0 1 1
|
|
3.5873582869 1.0000000000
|
|
7 0 0 1 1
|
|
6.0444602560 1.0000000000
|
|
8 1 1 1 1
|
|
0.2592930029 1.0000000000
|
|
9 1 1 1 1
|
|
0.4990001328 1.0000000000
|
|
10 1 1 1 1
|
|
0.8987154245 1.0000000000
|
|
11 1 1 1 1
|
|
1.7028580830 1.0000000000
|
|
12 1 1 1 1
|
|
3.2012873217 1.0000000000
|
|
13 1 1 1 1
|
|
5.9808235757 1.0000000000
|
|
14 2 2 1 1
|
|
0.2809287360 1.0000000000
|
|
15 2 2 1 1
|
|
0.6341519270 1.0000000000
|
|
16 2 2 1 1
|
|
1.2932741237 1.0000000000
|
|
17 2 2 1 1
|
|
2.4342005060 1.0000000000
|
|
18 2 2 1 1
|
|
5.6106102760 1.0000000000
|
|
19 3 3 1 1
|
|
0.3276983429 1.0000000000
|
|
20 3 3 1 1
|
|
0.8664004901 1.0000000000
|
|
21 3 3 1 1
|
|
2.1599754541 1.0000000000
|
|
22 4 4 1 1
|
|
0.3527749749 1.0000000000
|
|
23 4 4 1 1
|
|
0.7922379610 1.0000000000
|
|
24 4 4 1 1
|
|
1.9901280713 1.0000000000
|
|
25 5 5 1 1
|
|
0.3859959045 1.0000000000
|
|
26 5 5 1 1
|
|
1.0423807436 1.0000000000
|
|
27 5 5 1 1
|
|
2.4513407633 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 2.7e-06
|
|
Pt RI_135_7_5_5_4_3_3_0_2.7e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.2436269770 1.0000000000
|
|
2 0 0 1 1
|
|
0.4200164284 1.0000000000
|
|
3 0 0 1 1
|
|
0.7285949475 1.0000000000
|
|
4 0 0 1 1
|
|
1.2492306632 1.0000000000
|
|
5 0 0 1 1
|
|
2.1195004398 1.0000000000
|
|
6 0 0 1 1
|
|
3.5794133930 1.0000000000
|
|
7 0 0 1 1
|
|
6.0357946766 1.0000000000
|
|
8 1 1 1 1
|
|
0.1950751527 1.0000000000
|
|
9 1 1 1 1
|
|
0.4353699362 1.0000000000
|
|
10 1 1 1 1
|
|
0.8678581651 1.0000000000
|
|
11 1 1 1 1
|
|
1.7443940626 1.0000000000
|
|
12 1 1 1 1
|
|
3.6588834474 1.0000000000
|
|
13 2 2 1 1
|
|
0.2398866143 1.0000000000
|
|
14 2 2 1 1
|
|
0.5976280985 1.0000000000
|
|
15 2 2 1 1
|
|
1.1737291455 1.0000000000
|
|
16 2 2 1 1
|
|
1.9983744287 1.0000000000
|
|
17 2 2 1 1
|
|
4.6789087370 1.0000000000
|
|
18 3 3 1 1
|
|
0.2922262933 1.0000000000
|
|
19 3 3 1 1
|
|
0.7550853297 1.0000000000
|
|
20 3 3 1 1
|
|
1.8895528640 1.0000000000
|
|
21 3 3 1 1
|
|
2.9647794507 1.0000000000
|
|
22 4 4 1 1
|
|
0.3003622267 1.0000000000
|
|
23 4 4 1 1
|
|
0.7451129202 1.0000000000
|
|
24 4 4 1 1
|
|
2.0226003021 1.0000000000
|
|
25 5 5 1 1
|
|
0.3464316521 1.0000000000
|
|
26 5 5 1 1
|
|
0.8429273633 1.0000000000
|
|
27 5 5 1 1
|
|
1.8827908709 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 1.3e-06
|
|
Pt RI_145_7_8_6_5_3_2_0_1.3e-06
|
|
31
|
|
1 0 0 1 1
|
|
0.2371884354 1.0000000000
|
|
2 0 0 1 1
|
|
0.4160510884 1.0000000000
|
|
3 0 0 1 1
|
|
0.7269069139 1.0000000000
|
|
4 0 0 1 1
|
|
1.2530908359 1.0000000000
|
|
5 0 0 1 1
|
|
2.1556782522 1.0000000000
|
|
6 0 0 1 1
|
|
3.6457741123 1.0000000000
|
|
7 0 0 1 1
|
|
6.0905747694 1.0000000000
|
|
8 1 1 1 1
|
|
0.2607355858 1.0000000000
|
|
9 1 1 1 1
|
|
0.4100352518 1.0000000000
|
|
10 1 1 1 1
|
|
0.6438955148 1.0000000000
|
|
11 1 1 1 1
|
|
1.0098139311 1.0000000000
|
|
12 1 1 1 1
|
|
1.5804254454 1.0000000000
|
|
13 1 1 1 1
|
|
2.4724472629 1.0000000000
|
|
14 1 1 1 1
|
|
3.8678770624 1.0000000000
|
|
15 1 1 1 1
|
|
6.0408327833 1.0000000000
|
|
16 2 2 1 1
|
|
0.1990189893 1.0000000000
|
|
17 2 2 1 1
|
|
0.4150420594 1.0000000000
|
|
18 2 2 1 1
|
|
0.8493850652 1.0000000000
|
|
19 2 2 1 1
|
|
1.6255648187 1.0000000000
|
|
20 2 2 1 1
|
|
3.2828592096 1.0000000000
|
|
21 2 2 1 1
|
|
6.0625420252 1.0000000000
|
|
22 3 3 1 1
|
|
0.2637334668 1.0000000000
|
|
23 3 3 1 1
|
|
0.5567314543 1.0000000000
|
|
24 3 3 1 1
|
|
1.0780057970 1.0000000000
|
|
25 3 3 1 1
|
|
2.5001572513 1.0000000000
|
|
26 3 3 1 1
|
|
4.2656124875 1.0000000000
|
|
27 4 4 1 1
|
|
0.3109273802 1.0000000000
|
|
28 4 4 1 1
|
|
0.8427096063 1.0000000000
|
|
29 4 4 1 1
|
|
2.1008389021 1.0000000000
|
|
30 5 5 1 1
|
|
0.5230647600 1.0000000000
|
|
31 5 5 1 1
|
|
1.4800183356 1.0000000000
|
|
|
|
# RI basis set for Pt, GTH-PBE-q18 pseudo, relative accuracy of RI-MP2: 4.8e-07
|
|
Pt RI_156_7_8_6_5_3_3_0_4.8e-07
|
|
32
|
|
1 0 0 1 1
|
|
0.2260226099 1.0000000000
|
|
2 0 0 1 1
|
|
0.4038192857 1.0000000000
|
|
3 0 0 1 1
|
|
0.7152469655 1.0000000000
|
|
4 0 0 1 1
|
|
1.2357218499 1.0000000000
|
|
5 0 0 1 1
|
|
2.1103771830 1.0000000000
|
|
6 0 0 1 1
|
|
3.5791423748 1.0000000000
|
|
7 0 0 1 1
|
|
6.0388144771 1.0000000000
|
|
8 1 1 1 1
|
|
0.2658513322 1.0000000000
|
|
9 1 1 1 1
|
|
0.4121592527 1.0000000000
|
|
10 1 1 1 1
|
|
0.6437289923 1.0000000000
|
|
11 1 1 1 1
|
|
1.0076196826 1.0000000000
|
|
12 1 1 1 1
|
|
1.5784692315 1.0000000000
|
|
13 1 1 1 1
|
|
2.4720957151 1.0000000000
|
|
14 1 1 1 1
|
|
3.8685661967 1.0000000000
|
|
15 1 1 1 1
|
|
6.0497688176 1.0000000000
|
|
16 2 2 1 1
|
|
0.2545833101 1.0000000000
|
|
17 2 2 1 1
|
|
0.4902281618 1.0000000000
|
|
18 2 2 1 1
|
|
0.8836562302 1.0000000000
|
|
19 2 2 1 1
|
|
1.6299002028 1.0000000000
|
|
20 2 2 1 1
|
|
3.0997296765 1.0000000000
|
|
21 2 2 1 1
|
|
5.8676245205 1.0000000000
|
|
22 3 3 1 1
|
|
0.2978092878 1.0000000000
|
|
23 3 3 1 1
|
|
0.5379467726 1.0000000000
|
|
24 3 3 1 1
|
|
0.9592928865 1.0000000000
|
|
25 3 3 1 1
|
|
2.2630698526 1.0000000000
|
|
26 3 3 1 1
|
|
5.5410403766 1.0000000000
|
|
27 4 4 1 1
|
|
0.3198036896 1.0000000000
|
|
28 4 4 1 1
|
|
0.8277166928 1.0000000000
|
|
29 4 4 1 1
|
|
2.0551374686 1.0000000000
|
|
30 5 5 1 1
|
|
0.4157848063 1.0000000000
|
|
31 5 5 1 1
|
|
1.2313406856 1.0000000000
|
|
32 5 5 1 1
|
|
2.8904466853 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.4e-02
|
|
Au RI_20_2_2_1_1_0_0_0_1.4e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.2689000378 1.0000000000
|
|
2 0 0 1 1
|
|
0.5883757252 1.0000000000
|
|
3 1 1 1 1
|
|
0.3295410071 1.0000000000
|
|
4 1 1 1 1
|
|
0.4839221401 1.0000000000
|
|
5 2 2 1 1
|
|
1.7117824325 1.0000000000
|
|
6 3 3 1 1
|
|
0.8061245599 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 6.7e-03
|
|
Au RI_32_2_2_2_2_0_0_0_6.7e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.2502694838 1.0000000000
|
|
2 0 0 1 1
|
|
0.7406122451 1.0000000000
|
|
3 1 1 1 1
|
|
0.2891655557 1.0000000000
|
|
4 1 1 1 1
|
|
0.6186654986 1.0000000000
|
|
5 2 2 1 1
|
|
0.5024472475 1.0000000000
|
|
6 2 2 1 1
|
|
1.0180629701 1.0000000000
|
|
7 3 3 1 1
|
|
0.3936228792 1.0000000000
|
|
8 3 3 1 1
|
|
1.1589675238 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.7e-03
|
|
Au RI_52_2_2_2_2_1_1_0_2.7e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.2946941005 1.0000000000
|
|
2 0 0 1 1
|
|
0.4941051046 1.0000000000
|
|
3 1 1 1 1
|
|
0.1863281573 1.0000000000
|
|
4 1 1 1 1
|
|
0.7327169537 1.0000000000
|
|
5 2 2 1 1
|
|
0.5239056483 1.0000000000
|
|
6 2 2 1 1
|
|
1.0923298368 1.0000000000
|
|
7 3 3 1 1
|
|
0.4475927567 1.0000000000
|
|
8 3 3 1 1
|
|
1.0504579470 1.0000000000
|
|
9 4 4 1 1
|
|
3.0607540571 1.0000000000
|
|
10 5 5 1 1
|
|
0.8237522772 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.3e-03
|
|
Au RI_58_5_3_2_2_1_1_0_1.3e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.2430053642 1.0000000000
|
|
2 0 0 1 1
|
|
0.5099880567 1.0000000000
|
|
3 0 0 1 1
|
|
1.0289587652 1.0000000000
|
|
4 0 0 1 1
|
|
2.1721541069 1.0000000000
|
|
5 0 0 1 1
|
|
4.8313223337 1.0000000000
|
|
6 1 1 1 1
|
|
0.3202224482 1.0000000000
|
|
7 1 1 1 1
|
|
0.6716378087 1.0000000000
|
|
8 1 1 1 1
|
|
1.3779813489 1.0000000000
|
|
9 2 2 1 1
|
|
0.6209306772 1.0000000000
|
|
10 2 2 1 1
|
|
1.0836390146 1.0000000000
|
|
11 3 3 1 1
|
|
0.3796971511 1.0000000000
|
|
12 3 3 1 1
|
|
0.9303618365 1.0000000000
|
|
13 4 4 1 1
|
|
2.5122595520 1.0000000000
|
|
14 5 5 1 1
|
|
1.2581453660 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 5.8e-04
|
|
Au RI_65_4_4_3_2_1_1_0_5.8e-04
|
|
15
|
|
1 0 0 1 1
|
|
0.1601087835 1.0000000000
|
|
2 0 0 1 1
|
|
0.3649739202 1.0000000000
|
|
3 0 0 1 1
|
|
1.2018758336 1.0000000000
|
|
4 0 0 1 1
|
|
4.0400196554 1.0000000000
|
|
5 1 1 1 1
|
|
0.2949725722 1.0000000000
|
|
6 1 1 1 1
|
|
0.6293731857 1.0000000000
|
|
7 1 1 1 1
|
|
1.3235405397 1.0000000000
|
|
8 1 1 1 1
|
|
2.8281915156 1.0000000000
|
|
9 2 2 1 1
|
|
0.2780598497 1.0000000000
|
|
10 2 2 1 1
|
|
0.6916993065 1.0000000000
|
|
11 2 2 1 1
|
|
1.7528476668 1.0000000000
|
|
12 3 3 1 1
|
|
0.4694231594 1.0000000000
|
|
13 3 3 1 1
|
|
0.9281185297 1.0000000000
|
|
14 4 4 1 1
|
|
2.9520138739 1.0000000000
|
|
15 5 5 1 1
|
|
1.1162952803 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.8e-04
|
|
Au RI_74_4_4_3_2_2_1_0_2.8e-04
|
|
16
|
|
1 0 0 1 1
|
|
0.2829585354 1.0000000000
|
|
2 0 0 1 1
|
|
0.4216509504 1.0000000000
|
|
3 0 0 1 1
|
|
1.0188609386 1.0000000000
|
|
4 0 0 1 1
|
|
3.1379527801 1.0000000000
|
|
5 1 1 1 1
|
|
0.2821005307 1.0000000000
|
|
6 1 1 1 1
|
|
0.6886306639 1.0000000000
|
|
7 1 1 1 1
|
|
1.0460612157 1.0000000000
|
|
8 1 1 1 1
|
|
3.1374891819 1.0000000000
|
|
9 2 2 1 1
|
|
0.2724141244 1.0000000000
|
|
10 2 2 1 1
|
|
0.7045531110 1.0000000000
|
|
11 2 2 1 1
|
|
1.4308158128 1.0000000000
|
|
12 3 3 1 1
|
|
0.4568200791 1.0000000000
|
|
13 3 3 1 1
|
|
0.9373945242 1.0000000000
|
|
14 4 4 1 1
|
|
0.4793623556 1.0000000000
|
|
15 4 4 1 1
|
|
2.7517809087 1.0000000000
|
|
16 5 5 1 1
|
|
1.1551537789 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.0e-04
|
|
Au RI_81_4_4_3_3_2_1_0_1.0e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.2184455851 1.0000000000
|
|
2 0 0 1 1
|
|
0.4001422313 1.0000000000
|
|
3 0 0 1 1
|
|
0.8652231358 1.0000000000
|
|
4 0 0 1 1
|
|
2.0198658295 1.0000000000
|
|
5 1 1 1 1
|
|
0.2509971349 1.0000000000
|
|
6 1 1 1 1
|
|
0.5311712744 1.0000000000
|
|
7 1 1 1 1
|
|
1.0089847973 1.0000000000
|
|
8 1 1 1 1
|
|
2.9833906373 1.0000000000
|
|
9 2 2 1 1
|
|
0.3549307314 1.0000000000
|
|
10 2 2 1 1
|
|
0.6781609954 1.0000000000
|
|
11 2 2 1 1
|
|
1.4856333247 1.0000000000
|
|
12 3 3 1 1
|
|
0.3311666313 1.0000000000
|
|
13 3 3 1 1
|
|
0.7582589407 1.0000000000
|
|
14 3 3 1 1
|
|
1.3076775872 1.0000000000
|
|
15 4 4 1 1
|
|
0.5413718029 1.0000000000
|
|
16 4 4 1 1
|
|
2.3007976681 1.0000000000
|
|
17 5 5 1 1
|
|
0.9543691737 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 4.4e-05
|
|
Au RI_95_7_4_3_3_2_2_0_4.4e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.2110483476 1.0000000000
|
|
2 0 0 1 1
|
|
0.3524441820 1.0000000000
|
|
3 0 0 1 1
|
|
0.5951429146 1.0000000000
|
|
4 0 0 1 1
|
|
1.0080239859 1.0000000000
|
|
5 0 0 1 1
|
|
1.7056390034 1.0000000000
|
|
6 0 0 1 1
|
|
2.9057383505 1.0000000000
|
|
7 0 0 1 1
|
|
4.9628678456 1.0000000000
|
|
8 1 1 1 1
|
|
0.2012397885 1.0000000000
|
|
9 1 1 1 1
|
|
0.5673292839 1.0000000000
|
|
10 1 1 1 1
|
|
0.9557044222 1.0000000000
|
|
11 1 1 1 1
|
|
2.5336400461 1.0000000000
|
|
12 2 2 1 1
|
|
0.2120876164 1.0000000000
|
|
13 2 2 1 1
|
|
0.7669636348 1.0000000000
|
|
14 2 2 1 1
|
|
1.0437606798 1.0000000000
|
|
15 3 3 1 1
|
|
0.2767961942 1.0000000000
|
|
16 3 3 1 1
|
|
0.7371295794 1.0000000000
|
|
17 3 3 1 1
|
|
1.1040418738 1.0000000000
|
|
18 4 4 1 1
|
|
0.7828801161 1.0000000000
|
|
19 4 4 1 1
|
|
1.9243653098 1.0000000000
|
|
20 5 5 1 1
|
|
0.3044530655 1.0000000000
|
|
21 5 5 1 1
|
|
0.9483508102 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.6e-05
|
|
Au RI_105_5_5_3_3_3_2_0_1.6e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.1977391365 1.0000000000
|
|
2 0 0 1 1
|
|
0.4495771503 1.0000000000
|
|
3 0 0 1 1
|
|
0.9891839959 1.0000000000
|
|
4 0 0 1 1
|
|
2.1703251028 1.0000000000
|
|
5 0 0 1 1
|
|
4.8525940600 1.0000000000
|
|
6 1 1 1 1
|
|
0.2253950397 1.0000000000
|
|
7 1 1 1 1
|
|
0.5329378213 1.0000000000
|
|
8 1 1 1 1
|
|
0.9095108642 1.0000000000
|
|
9 1 1 1 1
|
|
1.9043732918 1.0000000000
|
|
10 1 1 1 1
|
|
4.5181130823 1.0000000000
|
|
11 2 2 1 1
|
|
0.3034405770 1.0000000000
|
|
12 2 2 1 1
|
|
0.6155363996 1.0000000000
|
|
13 2 2 1 1
|
|
1.2534034098 1.0000000000
|
|
14 3 3 1 1
|
|
0.2981109584 1.0000000000
|
|
15 3 3 1 1
|
|
0.7647627292 1.0000000000
|
|
16 3 3 1 1
|
|
1.2701350439 1.0000000000
|
|
17 4 4 1 1
|
|
0.3222839373 1.0000000000
|
|
18 4 4 1 1
|
|
0.7501766347 1.0000000000
|
|
19 4 4 1 1
|
|
2.1101918061 1.0000000000
|
|
20 5 5 1 1
|
|
0.3574846454 1.0000000000
|
|
21 5 5 1 1
|
|
0.9849553693 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 7.3e-06
|
|
Au RI_111_6_5_4_3_3_2_0_7.3e-06
|
|
23
|
|
1 0 0 1 1
|
|
0.2017303859 1.0000000000
|
|
2 0 0 1 1
|
|
0.3833340621 1.0000000000
|
|
3 0 0 1 1
|
|
0.7237447073 1.0000000000
|
|
4 0 0 1 1
|
|
1.3659072758 1.0000000000
|
|
5 0 0 1 1
|
|
2.6028788788 1.0000000000
|
|
6 0 0 1 1
|
|
4.9381899062 1.0000000000
|
|
7 1 1 1 1
|
|
0.2084666459 1.0000000000
|
|
8 1 1 1 1
|
|
0.5219099812 1.0000000000
|
|
9 1 1 1 1
|
|
0.7500624818 1.0000000000
|
|
10 1 1 1 1
|
|
1.6451987238 1.0000000000
|
|
11 1 1 1 1
|
|
4.0223526148 1.0000000000
|
|
12 2 2 1 1
|
|
0.2642392016 1.0000000000
|
|
13 2 2 1 1
|
|
0.6288006838 1.0000000000
|
|
14 2 2 1 1
|
|
1.4601614742 1.0000000000
|
|
15 2 2 1 1
|
|
4.1274412536 1.0000000000
|
|
16 3 3 1 1
|
|
0.2983234908 1.0000000000
|
|
17 3 3 1 1
|
|
0.6222258380 1.0000000000
|
|
18 3 3 1 1
|
|
0.9803572748 1.0000000000
|
|
19 4 4 1 1
|
|
0.3612922717 1.0000000000
|
|
20 4 4 1 1
|
|
0.8033408643 1.0000000000
|
|
21 4 4 1 1
|
|
2.1379139167 1.0000000000
|
|
22 5 5 1 1
|
|
0.4469682032 1.0000000000
|
|
23 5 5 1 1
|
|
1.3169623572 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 3.5e-06
|
|
Au RI_121_5_5_4_3_3_3_0_3.5e-06
|
|
23
|
|
1 0 0 1 1
|
|
0.1752965146 1.0000000000
|
|
2 0 0 1 1
|
|
0.4230751033 1.0000000000
|
|
3 0 0 1 1
|
|
1.0332550585 1.0000000000
|
|
4 0 0 1 1
|
|
2.2594258046 1.0000000000
|
|
5 0 0 1 1
|
|
4.8946717484 1.0000000000
|
|
6 1 1 1 1
|
|
0.2354239970 1.0000000000
|
|
7 1 1 1 1
|
|
0.4648197195 1.0000000000
|
|
8 1 1 1 1
|
|
0.7805492793 1.0000000000
|
|
9 1 1 1 1
|
|
1.7802927725 1.0000000000
|
|
10 1 1 1 1
|
|
4.4874149590 1.0000000000
|
|
11 2 2 1 1
|
|
0.2389945032 1.0000000000
|
|
12 2 2 1 1
|
|
0.6378309925 1.0000000000
|
|
13 2 2 1 1
|
|
1.3708088689 1.0000000000
|
|
14 2 2 1 1
|
|
3.3996474378 1.0000000000
|
|
15 3 3 1 1
|
|
0.2990731648 1.0000000000
|
|
16 3 3 1 1
|
|
0.6142014792 1.0000000000
|
|
17 3 3 1 1
|
|
1.0597042642 1.0000000000
|
|
18 4 4 1 1
|
|
0.3387820283 1.0000000000
|
|
19 4 4 1 1
|
|
0.7214359634 1.0000000000
|
|
20 4 4 1 1
|
|
2.1498463163 1.0000000000
|
|
21 5 5 1 1
|
|
0.2944996397 1.0000000000
|
|
22 5 5 1 1
|
|
0.5864818233 1.0000000000
|
|
23 5 5 1 1
|
|
1.3367079135 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.1e-06
|
|
Au RI_128_5_5_4_4_3_3_0_1.1e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1732052145 1.0000000000
|
|
2 0 0 1 1
|
|
0.4198948485 1.0000000000
|
|
3 0 0 1 1
|
|
1.0428555611 1.0000000000
|
|
4 0 0 1 1
|
|
2.2797768717 1.0000000000
|
|
5 0 0 1 1
|
|
4.9066575627 1.0000000000
|
|
6 1 1 1 1
|
|
0.1915106940 1.0000000000
|
|
7 1 1 1 1
|
|
0.5734265284 1.0000000000
|
|
8 1 1 1 1
|
|
0.8954230952 1.0000000000
|
|
9 1 1 1 1
|
|
1.9243821926 1.0000000000
|
|
10 1 1 1 1
|
|
4.6088474403 1.0000000000
|
|
11 2 2 1 1
|
|
0.2400516907 1.0000000000
|
|
12 2 2 1 1
|
|
0.6237403315 1.0000000000
|
|
13 2 2 1 1
|
|
1.3920625259 1.0000000000
|
|
14 2 2 1 1
|
|
3.2941175437 1.0000000000
|
|
15 3 3 1 1
|
|
0.2529972073 1.0000000000
|
|
16 3 3 1 1
|
|
0.6951579339 1.0000000000
|
|
17 3 3 1 1
|
|
1.1523722667 1.0000000000
|
|
18 3 3 1 1
|
|
4.5002485015 1.0000000000
|
|
19 4 4 1 1
|
|
0.3354206534 1.0000000000
|
|
20 4 4 1 1
|
|
0.7063634873 1.0000000000
|
|
21 4 4 1 1
|
|
2.1397218624 1.0000000000
|
|
22 5 5 1 1
|
|
0.3217112314 1.0000000000
|
|
23 5 5 1 1
|
|
0.9028782658 1.0000000000
|
|
24 5 5 1 1
|
|
1.9364787795 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 5.7e-07
|
|
Au RI_141_7_7_5_4_3_3_0_5.7e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.2009814920 1.0000000000
|
|
2 0 0 1 1
|
|
0.3434547278 1.0000000000
|
|
3 0 0 1 1
|
|
0.5871135143 1.0000000000
|
|
4 0 0 1 1
|
|
0.9994496879 1.0000000000
|
|
5 0 0 1 1
|
|
1.6967538216 1.0000000000
|
|
6 0 0 1 1
|
|
2.8815205025 1.0000000000
|
|
7 0 0 1 1
|
|
4.8980379287 1.0000000000
|
|
8 1 1 1 1
|
|
0.2051481249 1.0000000000
|
|
9 1 1 1 1
|
|
0.3466117710 1.0000000000
|
|
10 1 1 1 1
|
|
0.5901034008 1.0000000000
|
|
11 1 1 1 1
|
|
0.9995472543 1.0000000000
|
|
12 1 1 1 1
|
|
1.6972044811 1.0000000000
|
|
13 1 1 1 1
|
|
2.8858581721 1.0000000000
|
|
14 1 1 1 1
|
|
4.9061166732 1.0000000000
|
|
15 2 2 1 1
|
|
0.2301034763 1.0000000000
|
|
16 2 2 1 1
|
|
0.5216555556 1.0000000000
|
|
17 2 2 1 1
|
|
1.0361377058 1.0000000000
|
|
18 2 2 1 1
|
|
1.7877718669 1.0000000000
|
|
19 2 2 1 1
|
|
4.2492594131 1.0000000000
|
|
20 3 3 1 1
|
|
0.2543992257 1.0000000000
|
|
21 3 3 1 1
|
|
0.7201092353 1.0000000000
|
|
22 3 3 1 1
|
|
1.1383566264 1.0000000000
|
|
23 3 3 1 1
|
|
4.3761690963 1.0000000000
|
|
24 4 4 1 1
|
|
0.2776683015 1.0000000000
|
|
25 4 4 1 1
|
|
0.7252591593 1.0000000000
|
|
26 4 4 1 1
|
|
2.2198340578 1.0000000000
|
|
27 5 5 1 1
|
|
0.3329762281 1.0000000000
|
|
28 5 5 1 1
|
|
0.9799911720 1.0000000000
|
|
29 5 5 1 1
|
|
2.2317723526 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 2.3e-07
|
|
Au RI_149_7_8_5_5_4_2_0_2.3e-07
|
|
31
|
|
1 0 0 1 1
|
|
0.1888227577 1.0000000000
|
|
2 0 0 1 1
|
|
0.3346293230 1.0000000000
|
|
3 0 0 1 1
|
|
0.5822304739 1.0000000000
|
|
4 0 0 1 1
|
|
0.9927653903 1.0000000000
|
|
5 0 0 1 1
|
|
1.6893592389 1.0000000000
|
|
6 0 0 1 1
|
|
2.8790842282 1.0000000000
|
|
7 0 0 1 1
|
|
4.9025437484 1.0000000000
|
|
8 1 1 1 1
|
|
0.2013624165 1.0000000000
|
|
9 1 1 1 1
|
|
0.3183687725 1.0000000000
|
|
10 1 1 1 1
|
|
0.5033878749 1.0000000000
|
|
11 1 1 1 1
|
|
0.7952782149 1.0000000000
|
|
12 1 1 1 1
|
|
1.2542943861 1.0000000000
|
|
13 1 1 1 1
|
|
1.9775451793 1.0000000000
|
|
14 1 1 1 1
|
|
3.1175346428 1.0000000000
|
|
15 1 1 1 1
|
|
4.9134048045 1.0000000000
|
|
16 2 2 1 1
|
|
0.2011654463 1.0000000000
|
|
17 2 2 1 1
|
|
0.5138852029 1.0000000000
|
|
18 2 2 1 1
|
|
0.9949292816 1.0000000000
|
|
19 2 2 1 1
|
|
1.6358699566 1.0000000000
|
|
20 2 2 1 1
|
|
4.4190586907 1.0000000000
|
|
21 3 3 1 1
|
|
0.2593412028 1.0000000000
|
|
22 3 3 1 1
|
|
0.4203166103 1.0000000000
|
|
23 3 3 1 1
|
|
0.9428881769 1.0000000000
|
|
24 3 3 1 1
|
|
1.6250302785 1.0000000000
|
|
25 3 3 1 1
|
|
3.9377234474 1.0000000000
|
|
26 4 4 1 1
|
|
0.2581683974 1.0000000000
|
|
27 4 4 1 1
|
|
0.6574044557 1.0000000000
|
|
28 4 4 1 1
|
|
1.8401252159 1.0000000000
|
|
29 4 4 1 1
|
|
2.9502598699 1.0000000000
|
|
30 5 5 1 1
|
|
0.3870139071 1.0000000000
|
|
31 5 5 1 1
|
|
1.1503991960 1.0000000000
|
|
|
|
# RI basis set for Au, GTH-PBE-q11 pseudo, relative accuracy of RI-MP2: 1.0e-07
|
|
Au RI_163_5_6_5_5_4_4_0_1.0e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1578793797 1.0000000000
|
|
2 0 0 1 1
|
|
0.3780722411 1.0000000000
|
|
3 0 0 1 1
|
|
1.1156223975 1.0000000000
|
|
4 0 0 1 1
|
|
2.4532889072 1.0000000000
|
|
5 0 0 1 1
|
|
5.0625724318 1.0000000000
|
|
6 1 1 1 1
|
|
0.1759705438 1.0000000000
|
|
7 1 1 1 1
|
|
0.3777307743 1.0000000000
|
|
8 1 1 1 1
|
|
0.7521434713 1.0000000000
|
|
9 1 1 1 1
|
|
1.3779358980 1.0000000000
|
|
10 1 1 1 1
|
|
2.5576826440 1.0000000000
|
|
11 1 1 1 1
|
|
4.8365736134 1.0000000000
|
|
12 2 2 1 1
|
|
0.2151028983 1.0000000000
|
|
13 2 2 1 1
|
|
0.5089276499 1.0000000000
|
|
14 2 2 1 1
|
|
1.0428149991 1.0000000000
|
|
15 2 2 1 1
|
|
1.8125913020 1.0000000000
|
|
16 2 2 1 1
|
|
4.5960730273 1.0000000000
|
|
17 3 3 1 1
|
|
0.2218313130 1.0000000000
|
|
18 3 3 1 1
|
|
0.5279184986 1.0000000000
|
|
19 3 3 1 1
|
|
1.0158197324 1.0000000000
|
|
20 3 3 1 1
|
|
1.7429936702 1.0000000000
|
|
21 3 3 1 1
|
|
4.2076904588 1.0000000000
|
|
22 4 4 1 1
|
|
0.2692852982 1.0000000000
|
|
23 4 4 1 1
|
|
0.6762494875 1.0000000000
|
|
24 4 4 1 1
|
|
1.7210014743 1.0000000000
|
|
25 4 4 1 1
|
|
2.9076255109 1.0000000000
|
|
26 5 5 1 1
|
|
0.2839408944 1.0000000000
|
|
27 5 5 1 1
|
|
0.6354312245 1.0000000000
|
|
28 5 5 1 1
|
|
1.2742227351 1.0000000000
|
|
29 5 5 1 1
|
|
4.7994771690 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.3e-02
|
|
Hg RI_20_2_2_1_1_0_0_0_1.3e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.2034870164 1.0000000000
|
|
2 0 0 1 1
|
|
0.6268643493 1.0000000000
|
|
3 1 1 1 1
|
|
0.2454504953 1.0000000000
|
|
4 1 1 1 1
|
|
0.5439938124 1.0000000000
|
|
5 2 2 1 1
|
|
2.4159571696 1.0000000000
|
|
6 3 3 1 1
|
|
0.8106014490 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 4.6e-03
|
|
Hg RI_32_2_2_2_2_0_0_0_4.6e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.2420899695 1.0000000000
|
|
2 0 0 1 1
|
|
0.6560415503 1.0000000000
|
|
3 1 1 1 1
|
|
0.3585376821 1.0000000000
|
|
4 1 1 1 1
|
|
0.6674396994 1.0000000000
|
|
5 2 2 1 1
|
|
0.2849765357 1.0000000000
|
|
6 2 2 1 1
|
|
1.3383648501 1.0000000000
|
|
7 3 3 1 1
|
|
0.4445092249 1.0000000000
|
|
8 3 3 1 1
|
|
1.2932749326 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.2e-03
|
|
Hg RI_50_3_3_3_2_1_0_0_2.2e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.2754686926 1.0000000000
|
|
2 0 0 1 1
|
|
0.6144462008 1.0000000000
|
|
3 0 0 1 1
|
|
1.7909174245 1.0000000000
|
|
4 1 1 1 1
|
|
0.2550382719 1.0000000000
|
|
5 1 1 1 1
|
|
0.4713606483 1.0000000000
|
|
6 1 1 1 1
|
|
0.8672603132 1.0000000000
|
|
7 2 2 1 1
|
|
0.3202559897 1.0000000000
|
|
8 2 2 1 1
|
|
0.8838531067 1.0000000000
|
|
9 2 2 1 1
|
|
1.7064800709 1.0000000000
|
|
10 3 3 1 1
|
|
0.4800379106 1.0000000000
|
|
11 3 3 1 1
|
|
1.3506329643 1.0000000000
|
|
12 4 4 1 1
|
|
2.7851782112 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.0e-03
|
|
Hg RI_58_5_3_2_2_1_1_0_1.0e-03
|
|
14
|
|
1 0 0 1 1
|
|
0.2119516058 1.0000000000
|
|
2 0 0 1 1
|
|
0.4784160106 1.0000000000
|
|
3 0 0 1 1
|
|
1.0753405642 1.0000000000
|
|
4 0 0 1 1
|
|
2.3119732205 1.0000000000
|
|
5 0 0 1 1
|
|
5.0510063414 1.0000000000
|
|
6 1 1 1 1
|
|
0.3435813474 1.0000000000
|
|
7 1 1 1 1
|
|
0.6609716595 1.0000000000
|
|
8 1 1 1 1
|
|
1.2513190544 1.0000000000
|
|
9 2 2 1 1
|
|
0.3479060751 1.0000000000
|
|
10 2 2 1 1
|
|
1.2292878040 1.0000000000
|
|
11 3 3 1 1
|
|
0.5303880652 1.0000000000
|
|
12 3 3 1 1
|
|
1.2043314168 1.0000000000
|
|
13 4 4 1 1
|
|
2.4875772551 1.0000000000
|
|
14 5 5 1 1
|
|
0.6624319857 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 4.2e-04
|
|
Hg RI_63_5_3_3_2_1_1_0_4.2e-04
|
|
15
|
|
1 0 0 1 1
|
|
0.1676909864 1.0000000000
|
|
2 0 0 1 1
|
|
0.4701425792 1.0000000000
|
|
3 0 0 1 1
|
|
1.1828725695 1.0000000000
|
|
4 0 0 1 1
|
|
2.4303107512 1.0000000000
|
|
5 0 0 1 1
|
|
4.9385917045 1.0000000000
|
|
6 1 1 1 1
|
|
0.2782573959 1.0000000000
|
|
7 1 1 1 1
|
|
0.4662748553 1.0000000000
|
|
8 1 1 1 1
|
|
0.7249930694 1.0000000000
|
|
9 2 2 1 1
|
|
0.3278300852 1.0000000000
|
|
10 2 2 1 1
|
|
0.6325072960 1.0000000000
|
|
11 2 2 1 1
|
|
1.5383750381 1.0000000000
|
|
12 3 3 1 1
|
|
0.5595613037 1.0000000000
|
|
13 3 3 1 1
|
|
1.2325284175 1.0000000000
|
|
14 4 4 1 1
|
|
2.7072361986 1.0000000000
|
|
15 5 5 1 1
|
|
0.8067948979 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.8e-04
|
|
Hg RI_75_5_4_3_2_2_1_0_1.8e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1810803216 1.0000000000
|
|
2 0 0 1 1
|
|
0.4512123414 1.0000000000
|
|
3 0 0 1 1
|
|
1.0679628414 1.0000000000
|
|
4 0 0 1 1
|
|
2.2966146900 1.0000000000
|
|
5 0 0 1 1
|
|
5.0126536403 1.0000000000
|
|
6 1 1 1 1
|
|
0.2396706774 1.0000000000
|
|
7 1 1 1 1
|
|
0.4160343404 1.0000000000
|
|
8 1 1 1 1
|
|
0.9662279499 1.0000000000
|
|
9 1 1 1 1
|
|
2.5847503983 1.0000000000
|
|
10 2 2 1 1
|
|
0.3239594591 1.0000000000
|
|
11 2 2 1 1
|
|
0.5790505560 1.0000000000
|
|
12 2 2 1 1
|
|
1.3474074258 1.0000000000
|
|
13 3 3 1 1
|
|
0.5380071824 1.0000000000
|
|
14 3 3 1 1
|
|
1.2530273852 1.0000000000
|
|
15 4 4 1 1
|
|
0.3500666564 1.0000000000
|
|
16 4 4 1 1
|
|
2.3375354852 1.0000000000
|
|
17 5 5 1 1
|
|
0.7443180714 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 5.9e-05
|
|
Hg RI_82_5_4_3_3_2_1_0_5.9e-05
|
|
18
|
|
1 0 0 1 1
|
|
0.1806710223 1.0000000000
|
|
2 0 0 1 1
|
|
0.4384555800 1.0000000000
|
|
3 0 0 1 1
|
|
1.0385926719 1.0000000000
|
|
4 0 0 1 1
|
|
2.2649332415 1.0000000000
|
|
5 0 0 1 1
|
|
4.9978649670 1.0000000000
|
|
6 1 1 1 1
|
|
0.2083980750 1.0000000000
|
|
7 1 1 1 1
|
|
0.4560096447 1.0000000000
|
|
8 1 1 1 1
|
|
1.0139775210 1.0000000000
|
|
9 1 1 1 1
|
|
2.8960465714 1.0000000000
|
|
10 2 2 1 1
|
|
0.3435279630 1.0000000000
|
|
11 2 2 1 1
|
|
0.5516967348 1.0000000000
|
|
12 2 2 1 1
|
|
1.5620485908 1.0000000000
|
|
13 3 3 1 1
|
|
0.2692221641 1.0000000000
|
|
14 3 3 1 1
|
|
0.6425104152 1.0000000000
|
|
15 3 3 1 1
|
|
1.4991264557 1.0000000000
|
|
16 4 4 1 1
|
|
0.4882510749 1.0000000000
|
|
17 4 4 1 1
|
|
2.7072151933 1.0000000000
|
|
18 5 5 1 1
|
|
0.8675639111 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 2.2e-05
|
|
Hg RI_87_5_4_4_3_2_1_0_2.2e-05
|
|
19
|
|
1 0 0 1 1
|
|
0.1672523249 1.0000000000
|
|
2 0 0 1 1
|
|
0.3850482277 1.0000000000
|
|
3 0 0 1 1
|
|
0.9360702848 1.0000000000
|
|
4 0 0 1 1
|
|
2.1621883075 1.0000000000
|
|
5 0 0 1 1
|
|
4.9171420498 1.0000000000
|
|
6 1 1 1 1
|
|
0.1939928048 1.0000000000
|
|
7 1 1 1 1
|
|
0.4582552694 1.0000000000
|
|
8 1 1 1 1
|
|
0.9601882185 1.0000000000
|
|
9 1 1 1 1
|
|
2.7368367900 1.0000000000
|
|
10 2 2 1 1
|
|
0.2089982543 1.0000000000
|
|
11 2 2 1 1
|
|
0.4438963089 1.0000000000
|
|
12 2 2 1 1
|
|
1.2372019516 1.0000000000
|
|
13 2 2 1 1
|
|
2.9626016420 1.0000000000
|
|
14 3 3 1 1
|
|
0.2433812824 1.0000000000
|
|
15 3 3 1 1
|
|
0.6596037370 1.0000000000
|
|
16 3 3 1 1
|
|
1.5061208206 1.0000000000
|
|
17 4 4 1 1
|
|
0.5720246052 1.0000000000
|
|
18 4 4 1 1
|
|
1.8066573582 1.0000000000
|
|
19 5 5 1 1
|
|
0.8496267576 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.1e-05
|
|
Hg RI_95_5_5_5_3_2_1_0_1.1e-05
|
|
21
|
|
1 0 0 1 1
|
|
0.1693000494 1.0000000000
|
|
2 0 0 1 1
|
|
0.4118503802 1.0000000000
|
|
3 0 0 1 1
|
|
1.0231500876 1.0000000000
|
|
4 0 0 1 1
|
|
2.2543713146 1.0000000000
|
|
5 0 0 1 1
|
|
4.9564255911 1.0000000000
|
|
6 1 1 1 1
|
|
0.1856261637 1.0000000000
|
|
7 1 1 1 1
|
|
0.4819665891 1.0000000000
|
|
8 1 1 1 1
|
|
0.8575319067 1.0000000000
|
|
9 1 1 1 1
|
|
1.9577357151 1.0000000000
|
|
10 1 1 1 1
|
|
4.7349963646 1.0000000000
|
|
11 2 2 1 1
|
|
0.1911824589 1.0000000000
|
|
12 2 2 1 1
|
|
0.4065247072 1.0000000000
|
|
13 2 2 1 1
|
|
0.9422608280 1.0000000000
|
|
14 2 2 1 1
|
|
2.1889119346 1.0000000000
|
|
15 2 2 1 1
|
|
4.9789698903 1.0000000000
|
|
16 3 3 1 1
|
|
0.2353525501 1.0000000000
|
|
17 3 3 1 1
|
|
0.6670873931 1.0000000000
|
|
18 3 3 1 1
|
|
1.3983309301 1.0000000000
|
|
19 4 4 1 1
|
|
0.5253490539 1.0000000000
|
|
20 4 4 1 1
|
|
2.2316457328 1.0000000000
|
|
21 5 5 1 1
|
|
0.8718728892 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 5.0e-06
|
|
Hg RI_118_5_6_5_3_3_2_0_5.0e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1510407082 1.0000000000
|
|
2 0 0 1 1
|
|
0.3661043070 1.0000000000
|
|
3 0 0 1 1
|
|
0.9602934869 1.0000000000
|
|
4 0 0 1 1
|
|
2.1068493646 1.0000000000
|
|
5 0 0 1 1
|
|
4.6808043700 1.0000000000
|
|
6 1 1 1 1
|
|
0.1816406681 1.0000000000
|
|
7 1 1 1 1
|
|
0.3724091299 1.0000000000
|
|
8 1 1 1 1
|
|
0.5835628005 1.0000000000
|
|
9 1 1 1 1
|
|
1.1438068348 1.0000000000
|
|
10 1 1 1 1
|
|
2.3862950461 1.0000000000
|
|
11 1 1 1 1
|
|
4.8154285298 1.0000000000
|
|
12 2 2 1 1
|
|
0.1573275526 1.0000000000
|
|
13 2 2 1 1
|
|
0.3855002682 1.0000000000
|
|
14 2 2 1 1
|
|
0.8999336541 1.0000000000
|
|
15 2 2 1 1
|
|
1.7047975630 1.0000000000
|
|
16 2 2 1 1
|
|
4.3304921675 1.0000000000
|
|
17 3 3 1 1
|
|
0.2351831773 1.0000000000
|
|
18 3 3 1 1
|
|
0.6942808489 1.0000000000
|
|
19 3 3 1 1
|
|
1.3744815670 1.0000000000
|
|
20 4 4 1 1
|
|
0.3776778121 1.0000000000
|
|
21 4 4 1 1
|
|
0.5436827515 1.0000000000
|
|
22 4 4 1 1
|
|
2.2307543320 1.0000000000
|
|
23 5 5 1 1
|
|
0.1855687145 1.0000000000
|
|
24 5 5 1 1
|
|
0.9108569111 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.9e-06
|
|
Hg RI_126_5_5_5_3_3_3_0_1.9e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1491946126 1.0000000000
|
|
2 0 0 1 1
|
|
0.3663878528 1.0000000000
|
|
3 0 0 1 1
|
|
0.9525382009 1.0000000000
|
|
4 0 0 1 1
|
|
2.1292767755 1.0000000000
|
|
5 0 0 1 1
|
|
4.7852270951 1.0000000000
|
|
6 1 1 1 1
|
|
0.2080153172 1.0000000000
|
|
7 1 1 1 1
|
|
0.4805226071 1.0000000000
|
|
8 1 1 1 1
|
|
0.8715765076 1.0000000000
|
|
9 1 1 1 1
|
|
1.9514466962 1.0000000000
|
|
10 1 1 1 1
|
|
4.7024359800 1.0000000000
|
|
11 2 2 1 1
|
|
0.1599839825 1.0000000000
|
|
12 2 2 1 1
|
|
0.4156065433 1.0000000000
|
|
13 2 2 1 1
|
|
0.9327455919 1.0000000000
|
|
14 2 2 1 1
|
|
1.6777500828 1.0000000000
|
|
15 2 2 1 1
|
|
4.2700122217 1.0000000000
|
|
16 3 3 1 1
|
|
0.2154470659 1.0000000000
|
|
17 3 3 1 1
|
|
0.6228076791 1.0000000000
|
|
18 3 3 1 1
|
|
1.4349503013 1.0000000000
|
|
19 4 4 1 1
|
|
0.3867254265 1.0000000000
|
|
20 4 4 1 1
|
|
0.5311925941 1.0000000000
|
|
21 4 4 1 1
|
|
2.1521755379 1.0000000000
|
|
22 5 5 1 1
|
|
0.1409906072 1.0000000000
|
|
23 5 5 1 1
|
|
0.6372349275 1.0000000000
|
|
24 5 5 1 1
|
|
1.3055630305 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 7.0e-07
|
|
Hg RI_136_5_6_5_4_3_3_0_7.0e-07
|
|
26
|
|
1 0 0 1 1
|
|
0.1410890165 1.0000000000
|
|
2 0 0 1 1
|
|
0.3506868070 1.0000000000
|
|
3 0 0 1 1
|
|
0.9611594584 1.0000000000
|
|
4 0 0 1 1
|
|
2.1502253371 1.0000000000
|
|
5 0 0 1 1
|
|
4.7779341536 1.0000000000
|
|
6 1 1 1 1
|
|
0.1807446143 1.0000000000
|
|
7 1 1 1 1
|
|
0.3830262477 1.0000000000
|
|
8 1 1 1 1
|
|
0.6498263698 1.0000000000
|
|
9 1 1 1 1
|
|
1.2423240460 1.0000000000
|
|
10 1 1 1 1
|
|
2.4528345598 1.0000000000
|
|
11 1 1 1 1
|
|
4.8251972166 1.0000000000
|
|
12 2 2 1 1
|
|
0.1514875112 1.0000000000
|
|
13 2 2 1 1
|
|
0.4100402355 1.0000000000
|
|
14 2 2 1 1
|
|
0.9374780291 1.0000000000
|
|
15 2 2 1 1
|
|
1.6668573212 1.0000000000
|
|
16 2 2 1 1
|
|
4.2902109902 1.0000000000
|
|
17 3 3 1 1
|
|
0.2029521169 1.0000000000
|
|
18 3 3 1 1
|
|
0.5497100054 1.0000000000
|
|
19 3 3 1 1
|
|
1.3288963743 1.0000000000
|
|
20 3 3 1 1
|
|
3.5257871457 1.0000000000
|
|
21 4 4 1 1
|
|
0.3776261601 1.0000000000
|
|
22 4 4 1 1
|
|
0.4856922919 1.0000000000
|
|
23 4 4 1 1
|
|
2.2561406012 1.0000000000
|
|
24 5 5 1 1
|
|
0.1357600887 1.0000000000
|
|
25 5 5 1 1
|
|
0.6499131439 1.0000000000
|
|
26 5 5 1 1
|
|
1.5310660413 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 3.0e-07
|
|
Hg RI_143_5_6_5_5_3_3_0_3.0e-07
|
|
27
|
|
1 0 0 1 1
|
|
0.1428079275 1.0000000000
|
|
2 0 0 1 1
|
|
0.3579106295 1.0000000000
|
|
3 0 0 1 1
|
|
0.9361496882 1.0000000000
|
|
4 0 0 1 1
|
|
2.0695980559 1.0000000000
|
|
5 0 0 1 1
|
|
4.5780101303 1.0000000000
|
|
6 1 1 1 1
|
|
0.1616463588 1.0000000000
|
|
7 1 1 1 1
|
|
0.3519779656 1.0000000000
|
|
8 1 1 1 1
|
|
0.6027834680 1.0000000000
|
|
9 1 1 1 1
|
|
1.2176669861 1.0000000000
|
|
10 1 1 1 1
|
|
2.4490295488 1.0000000000
|
|
11 1 1 1 1
|
|
4.8035705754 1.0000000000
|
|
12 2 2 1 1
|
|
0.1526660701 1.0000000000
|
|
13 2 2 1 1
|
|
0.4078123600 1.0000000000
|
|
14 2 2 1 1
|
|
0.8823309927 1.0000000000
|
|
15 2 2 1 1
|
|
1.6082805060 1.0000000000
|
|
16 2 2 1 1
|
|
4.1199302977 1.0000000000
|
|
17 3 3 1 1
|
|
0.1593983018 1.0000000000
|
|
18 3 3 1 1
|
|
0.4627614616 1.0000000000
|
|
19 3 3 1 1
|
|
0.6758682591 1.0000000000
|
|
20 3 3 1 1
|
|
1.5932851332 1.0000000000
|
|
21 3 3 1 1
|
|
4.2808707618 1.0000000000
|
|
22 4 4 1 1
|
|
0.3810665472 1.0000000000
|
|
23 4 4 1 1
|
|
0.4776444838 1.0000000000
|
|
24 4 4 1 1
|
|
2.1437080828 1.0000000000
|
|
25 5 5 1 1
|
|
0.3256505111 1.0000000000
|
|
26 5 5 1 1
|
|
0.8623063974 1.0000000000
|
|
27 5 5 1 1
|
|
2.1844652449 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 1.5e-07
|
|
Hg RI_148_7_7_5_5_3_3_0_1.5e-07
|
|
30
|
|
1 0 0 1 1
|
|
0.1881591780 1.0000000000
|
|
2 0 0 1 1
|
|
0.3283372762 1.0000000000
|
|
3 0 0 1 1
|
|
0.5749898472 1.0000000000
|
|
4 0 0 1 1
|
|
0.9959901024 1.0000000000
|
|
5 0 0 1 1
|
|
1.7044046505 1.0000000000
|
|
6 0 0 1 1
|
|
2.9172676653 1.0000000000
|
|
7 0 0 1 1
|
|
5.0169969780 1.0000000000
|
|
8 1 1 1 1
|
|
0.1688366126 1.0000000000
|
|
9 1 1 1 1
|
|
0.3111401244 1.0000000000
|
|
10 1 1 1 1
|
|
0.5820741290 1.0000000000
|
|
11 1 1 1 1
|
|
0.9899320609 1.0000000000
|
|
12 1 1 1 1
|
|
1.6845392016 1.0000000000
|
|
13 1 1 1 1
|
|
2.8974702265 1.0000000000
|
|
14 1 1 1 1
|
|
4.9905520774 1.0000000000
|
|
15 2 2 1 1
|
|
0.1708586388 1.0000000000
|
|
16 2 2 1 1
|
|
0.3756984535 1.0000000000
|
|
17 2 2 1 1
|
|
0.8301383387 1.0000000000
|
|
18 2 2 1 1
|
|
1.5740303280 1.0000000000
|
|
19 2 2 1 1
|
|
3.8983568474 1.0000000000
|
|
20 3 3 1 1
|
|
0.1807396349 1.0000000000
|
|
21 3 3 1 1
|
|
0.3740895789 1.0000000000
|
|
22 3 3 1 1
|
|
0.7313200736 1.0000000000
|
|
23 3 3 1 1
|
|
1.4245329693 1.0000000000
|
|
24 3 3 1 1
|
|
3.8767419493 1.0000000000
|
|
25 4 4 1 1
|
|
0.3389196053 1.0000000000
|
|
26 4 4 1 1
|
|
0.4869928434 1.0000000000
|
|
27 4 4 1 1
|
|
2.3081428830 1.0000000000
|
|
28 5 5 1 1
|
|
0.4654341134 1.0000000000
|
|
29 5 5 1 1
|
|
0.9931806812 1.0000000000
|
|
30 5 5 1 1
|
|
2.1193287019 1.0000000000
|
|
|
|
# RI basis set for Hg, GTH-PBE-q12 pseudo, relative accuracy of RI-MP2: 6.3e-08
|
|
Hg RI_157_7_6_6_6_3_3_0_6.3e-08
|
|
31
|
|
1 0 0 1 1
|
|
0.1885057368 1.0000000000
|
|
2 0 0 1 1
|
|
0.3295395323 1.0000000000
|
|
3 0 0 1 1
|
|
0.5767991683 1.0000000000
|
|
4 0 0 1 1
|
|
0.9986076388 1.0000000000
|
|
5 0 0 1 1
|
|
1.7110876219 1.0000000000
|
|
6 0 0 1 1
|
|
2.9294567724 1.0000000000
|
|
7 0 0 1 1
|
|
5.0319081026 1.0000000000
|
|
8 1 1 1 1
|
|
0.1573975103 1.0000000000
|
|
9 1 1 1 1
|
|
0.3338811903 1.0000000000
|
|
10 1 1 1 1
|
|
0.5858171964 1.0000000000
|
|
11 1 1 1 1
|
|
1.1909510092 1.0000000000
|
|
12 1 1 1 1
|
|
2.4403985035 1.0000000000
|
|
13 1 1 1 1
|
|
4.8554582803 1.0000000000
|
|
14 2 2 1 1
|
|
0.1751959388 1.0000000000
|
|
15 2 2 1 1
|
|
0.3515453822 1.0000000000
|
|
16 2 2 1 1
|
|
0.7087647127 1.0000000000
|
|
17 2 2 1 1
|
|
1.4105752321 1.0000000000
|
|
18 2 2 1 1
|
|
2.6317088641 1.0000000000
|
|
19 2 2 1 1
|
|
4.9947143071 1.0000000000
|
|
20 3 3 1 1
|
|
0.1785470329 1.0000000000
|
|
21 3 3 1 1
|
|
0.3614585988 1.0000000000
|
|
22 3 3 1 1
|
|
0.7678801066 1.0000000000
|
|
23 3 3 1 1
|
|
1.3600802105 1.0000000000
|
|
24 3 3 1 1
|
|
2.5831347793 1.0000000000
|
|
25 3 3 1 1
|
|
4.9068756299 1.0000000000
|
|
26 4 4 1 1
|
|
0.2701063112 1.0000000000
|
|
27 4 4 1 1
|
|
0.5096356486 1.0000000000
|
|
28 4 4 1 1
|
|
2.3485905921 1.0000000000
|
|
29 5 5 1 1
|
|
0.3481317521 1.0000000000
|
|
30 5 5 1 1
|
|
0.8754667173 1.0000000000
|
|
31 5 5 1 1
|
|
1.8676238363 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.1e-02
|
|
Tl RI_20_2_2_1_1_0_0_0_2.1e-02
|
|
6
|
|
1 0 0 1 1
|
|
0.2885973450 1.0000000000
|
|
2 0 0 1 1
|
|
0.6282072298 1.0000000000
|
|
3 1 1 1 1
|
|
0.3471480457 1.0000000000
|
|
4 1 1 1 1
|
|
0.5844204374 1.0000000000
|
|
5 2 2 1 1
|
|
2.7428110298 1.0000000000
|
|
6 3 3 1 1
|
|
0.9734144547 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 9.7e-03
|
|
Tl RI_25_2_2_2_1_0_0_0_9.7e-03
|
|
7
|
|
1 0 0 1 1
|
|
0.3052684259 1.0000000000
|
|
2 0 0 1 1
|
|
0.7633117968 1.0000000000
|
|
3 1 1 1 1
|
|
0.3149669492 1.0000000000
|
|
4 1 1 1 1
|
|
0.6164443090 1.0000000000
|
|
5 2 2 1 1
|
|
0.2781529104 1.0000000000
|
|
6 2 2 1 1
|
|
2.2020218241 1.0000000000
|
|
7 3 3 1 1
|
|
0.9058205919 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.5e-03
|
|
Tl RI_41_2_2_2_2_1_0_0_4.5e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.2670336631 1.0000000000
|
|
2 0 0 1 1
|
|
0.5904830430 1.0000000000
|
|
3 1 1 1 1
|
|
0.3509778330 1.0000000000
|
|
4 1 1 1 1
|
|
0.6310678507 1.0000000000
|
|
5 2 2 1 1
|
|
0.3112132184 1.0000000000
|
|
6 2 2 1 1
|
|
1.7292156366 1.0000000000
|
|
7 3 3 1 1
|
|
0.4171007337 1.0000000000
|
|
8 3 3 1 1
|
|
1.1579028553 1.0000000000
|
|
9 4 4 1 1
|
|
3.1856040524 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.2e-03
|
|
Tl RI_54_4_2_2_2_1_1_0_2.2e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.2037015788 1.0000000000
|
|
2 0 0 1 1
|
|
0.4148290541 1.0000000000
|
|
3 0 0 1 1
|
|
1.0203631699 1.0000000000
|
|
4 0 0 1 1
|
|
4.5428575314 1.0000000000
|
|
5 1 1 1 1
|
|
0.3859864417 1.0000000000
|
|
6 1 1 1 1
|
|
0.6327031046 1.0000000000
|
|
7 2 2 1 1
|
|
0.3359167410 1.0000000000
|
|
8 2 2 1 1
|
|
1.7471097889 1.0000000000
|
|
9 3 3 1 1
|
|
0.5422720926 1.0000000000
|
|
10 3 3 1 1
|
|
1.2453203649 1.0000000000
|
|
11 4 4 1 1
|
|
3.2065290288 1.0000000000
|
|
12 5 5 1 1
|
|
0.8815326613 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 9.9e-04
|
|
Tl RI_62_4_3_3_2_1_1_0_9.9e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.1937744676 1.0000000000
|
|
2 0 0 1 1
|
|
0.3795302545 1.0000000000
|
|
3 0 0 1 1
|
|
1.0988607542 1.0000000000
|
|
4 0 0 1 1
|
|
4.4998709270 1.0000000000
|
|
5 1 1 1 1
|
|
0.3099771182 1.0000000000
|
|
6 1 1 1 1
|
|
0.6075909727 1.0000000000
|
|
7 1 1 1 1
|
|
1.0455367503 1.0000000000
|
|
8 2 2 1 1
|
|
0.3275168723 1.0000000000
|
|
9 2 2 1 1
|
|
0.5825688300 1.0000000000
|
|
10 2 2 1 1
|
|
1.8054384038 1.0000000000
|
|
11 3 3 1 1
|
|
0.5165760859 1.0000000000
|
|
12 3 3 1 1
|
|
1.1283455773 1.0000000000
|
|
13 4 4 1 1
|
|
3.2540687346 1.0000000000
|
|
14 5 5 1 1
|
|
1.1743571669 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.5e-04
|
|
Tl RI_73_6_3_3_2_2_1_0_4.5e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1707917765 1.0000000000
|
|
2 0 0 1 1
|
|
0.3334833620 1.0000000000
|
|
3 0 0 1 1
|
|
0.6545424894 1.0000000000
|
|
4 0 0 1 1
|
|
1.3394232682 1.0000000000
|
|
5 0 0 1 1
|
|
2.7465967446 1.0000000000
|
|
6 0 0 1 1
|
|
5.6237717756 1.0000000000
|
|
7 1 1 1 1
|
|
0.2899097095 1.0000000000
|
|
8 1 1 1 1
|
|
0.4370983480 1.0000000000
|
|
9 1 1 1 1
|
|
0.6426140797 1.0000000000
|
|
10 2 2 1 1
|
|
0.3385804667 1.0000000000
|
|
11 2 2 1 1
|
|
0.4842607809 1.0000000000
|
|
12 2 2 1 1
|
|
1.6515090377 1.0000000000
|
|
13 3 3 1 1
|
|
0.5184751057 1.0000000000
|
|
14 3 3 1 1
|
|
1.1161329254 1.0000000000
|
|
15 4 4 1 1
|
|
0.4793474528 1.0000000000
|
|
16 4 4 1 1
|
|
2.6687706554 1.0000000000
|
|
17 5 5 1 1
|
|
1.3248543660 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.0e-04
|
|
Tl RI_81_4_4_3_3_2_1_0_1.0e-04
|
|
17
|
|
1 0 0 1 1
|
|
0.1855375626 1.0000000000
|
|
2 0 0 1 1
|
|
0.3290488955 1.0000000000
|
|
3 0 0 1 1
|
|
0.9579759059 1.0000000000
|
|
4 0 0 1 1
|
|
3.7166448432 1.0000000000
|
|
5 1 1 1 1
|
|
0.2127647020 1.0000000000
|
|
6 1 1 1 1
|
|
0.5130657684 1.0000000000
|
|
7 1 1 1 1
|
|
0.9161958011 1.0000000000
|
|
8 1 1 1 1
|
|
2.5953494921 1.0000000000
|
|
9 2 2 1 1
|
|
0.2795959893 1.0000000000
|
|
10 2 2 1 1
|
|
0.4769652261 1.0000000000
|
|
11 2 2 1 1
|
|
1.7928688601 1.0000000000
|
|
12 3 3 1 1
|
|
0.2968325553 1.0000000000
|
|
13 3 3 1 1
|
|
0.7081903328 1.0000000000
|
|
14 3 3 1 1
|
|
1.3943488465 1.0000000000
|
|
15 4 4 1 1
|
|
0.4848586867 1.0000000000
|
|
16 4 4 1 1
|
|
2.9070775993 1.0000000000
|
|
17 5 5 1 1
|
|
1.0006400213 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 4.8e-05
|
|
Tl RI_88_6_4_4_3_2_1_0_4.8e-05
|
|
20
|
|
1 0 0 1 1
|
|
0.1637295344 1.0000000000
|
|
2 0 0 1 1
|
|
0.3269651042 1.0000000000
|
|
3 0 0 1 1
|
|
0.6532921224 1.0000000000
|
|
4 0 0 1 1
|
|
1.3294376759 1.0000000000
|
|
5 0 0 1 1
|
|
2.7225061495 1.0000000000
|
|
6 0 0 1 1
|
|
5.5938585945 1.0000000000
|
|
7 1 1 1 1
|
|
0.1561819240 1.0000000000
|
|
8 1 1 1 1
|
|
0.5956780379 1.0000000000
|
|
9 1 1 1 1
|
|
0.8298787799 1.0000000000
|
|
10 1 1 1 1
|
|
2.2531622432 1.0000000000
|
|
11 2 2 1 1
|
|
0.2148563343 1.0000000000
|
|
12 2 2 1 1
|
|
0.4404619791 1.0000000000
|
|
13 2 2 1 1
|
|
1.5941253158 1.0000000000
|
|
14 2 2 1 1
|
|
3.0199851661 1.0000000000
|
|
15 3 3 1 1
|
|
0.2369967647 1.0000000000
|
|
16 3 3 1 1
|
|
0.7817961394 1.0000000000
|
|
17 3 3 1 1
|
|
1.3493739456 1.0000000000
|
|
18 4 4 1 1
|
|
0.6779192182 1.0000000000
|
|
19 4 4 1 1
|
|
2.0843016047 1.0000000000
|
|
20 5 5 1 1
|
|
1.0173694358 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 2.4e-05
|
|
Tl RI_96_6_5_5_3_2_1_0_2.4e-05
|
|
22
|
|
1 0 0 1 1
|
|
0.1568543494 1.0000000000
|
|
2 0 0 1 1
|
|
0.3139602719 1.0000000000
|
|
3 0 0 1 1
|
|
0.6355096467 1.0000000000
|
|
4 0 0 1 1
|
|
1.3175292333 1.0000000000
|
|
5 0 0 1 1
|
|
2.7299533802 1.0000000000
|
|
6 0 0 1 1
|
|
5.6121596975 1.0000000000
|
|
7 1 1 1 1
|
|
0.1664504975 1.0000000000
|
|
8 1 1 1 1
|
|
0.4777533423 1.0000000000
|
|
9 1 1 1 1
|
|
0.6950911287 1.0000000000
|
|
10 1 1 1 1
|
|
1.4574295042 1.0000000000
|
|
11 1 1 1 1
|
|
3.6938784204 1.0000000000
|
|
12 2 2 1 1
|
|
0.1856982452 1.0000000000
|
|
13 2 2 1 1
|
|
0.4588109316 1.0000000000
|
|
14 2 2 1 1
|
|
0.9874677275 1.0000000000
|
|
15 2 2 1 1
|
|
1.8736360689 1.0000000000
|
|
16 2 2 1 1
|
|
4.9928881103 1.0000000000
|
|
17 3 3 1 1
|
|
0.2478876018 1.0000000000
|
|
18 3 3 1 1
|
|
0.7718785337 1.0000000000
|
|
19 3 3 1 1
|
|
1.2741039212 1.0000000000
|
|
20 4 4 1 1
|
|
0.5422106524 1.0000000000
|
|
21 4 4 1 1
|
|
2.7782302975 1.0000000000
|
|
22 5 5 1 1
|
|
1.0794141831 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.1e-05
|
|
Tl RI_113_5_6_4_3_3_2_0_1.1e-05
|
|
23
|
|
1 0 0 1 1
|
|
0.1423445496 1.0000000000
|
|
2 0 0 1 1
|
|
0.3880406201 1.0000000000
|
|
3 0 0 1 1
|
|
0.9994527968 1.0000000000
|
|
4 0 0 1 1
|
|
2.3004416650 1.0000000000
|
|
5 0 0 1 1
|
|
5.5438242145 1.0000000000
|
|
6 1 1 1 1
|
|
0.1552566261 1.0000000000
|
|
7 1 1 1 1
|
|
0.3145343143 1.0000000000
|
|
8 1 1 1 1
|
|
0.6319845720 1.0000000000
|
|
9 1 1 1 1
|
|
1.2930991262 1.0000000000
|
|
10 1 1 1 1
|
|
2.6847951395 1.0000000000
|
|
11 1 1 1 1
|
|
5.5707184766 1.0000000000
|
|
12 2 2 1 1
|
|
0.1710019104 1.0000000000
|
|
13 2 2 1 1
|
|
0.4066593795 1.0000000000
|
|
14 2 2 1 1
|
|
0.8825842351 1.0000000000
|
|
15 2 2 1 1
|
|
1.6689703153 1.0000000000
|
|
16 3 3 1 1
|
|
0.2566212169 1.0000000000
|
|
17 3 3 1 1
|
|
0.8010214136 1.0000000000
|
|
18 3 3 1 1
|
|
1.3419805114 1.0000000000
|
|
19 4 4 1 1
|
|
0.1886364465 1.0000000000
|
|
20 4 4 1 1
|
|
0.5194438750 1.0000000000
|
|
21 4 4 1 1
|
|
2.7606393117 1.0000000000
|
|
22 5 5 1 1
|
|
0.2028465481 1.0000000000
|
|
23 5 5 1 1
|
|
1.0673173741 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 3.6e-06
|
|
Tl RI_122_6_5_4_3_3_3_0_3.6e-06
|
|
24
|
|
1 0 0 1 1
|
|
0.1479871098 1.0000000000
|
|
2 0 0 1 1
|
|
0.3075938590 1.0000000000
|
|
3 0 0 1 1
|
|
0.6305418202 1.0000000000
|
|
4 0 0 1 1
|
|
1.2895398011 1.0000000000
|
|
5 0 0 1 1
|
|
2.6813776122 1.0000000000
|
|
6 0 0 1 1
|
|
5.5741045073 1.0000000000
|
|
7 1 1 1 1
|
|
0.1764787563 1.0000000000
|
|
8 1 1 1 1
|
|
0.4674337433 1.0000000000
|
|
9 1 1 1 1
|
|
1.0470552191 1.0000000000
|
|
10 1 1 1 1
|
|
2.0731727573 1.0000000000
|
|
11 1 1 1 1
|
|
5.0805969087 1.0000000000
|
|
12 2 2 1 1
|
|
0.1790297174 1.0000000000
|
|
13 2 2 1 1
|
|
0.4332139505 1.0000000000
|
|
14 2 2 1 1
|
|
1.1896225954 1.0000000000
|
|
15 2 2 1 1
|
|
1.9206495940 1.0000000000
|
|
16 3 3 1 1
|
|
0.2616304410 1.0000000000
|
|
17 3 3 1 1
|
|
0.6721385573 1.0000000000
|
|
18 3 3 1 1
|
|
1.3850035997 1.0000000000
|
|
19 4 4 1 1
|
|
0.2229073672 1.0000000000
|
|
20 4 4 1 1
|
|
0.5082044252 1.0000000000
|
|
21 4 4 1 1
|
|
2.7701147642 1.0000000000
|
|
22 5 5 1 1
|
|
0.1343774568 1.0000000000
|
|
23 5 5 1 1
|
|
0.7624179310 1.0000000000
|
|
24 5 5 1 1
|
|
1.7660547441 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.8e-06
|
|
Tl RI_133_6_7_5_3_3_3_0_1.8e-06
|
|
27
|
|
1 0 0 1 1
|
|
0.1460343811 1.0000000000
|
|
2 0 0 1 1
|
|
0.3097202403 1.0000000000
|
|
3 0 0 1 1
|
|
0.6295850741 1.0000000000
|
|
4 0 0 1 1
|
|
1.2750346301 1.0000000000
|
|
5 0 0 1 1
|
|
2.6636362734 1.0000000000
|
|
6 0 0 1 1
|
|
5.5598423121 1.0000000000
|
|
7 1 1 1 1
|
|
0.1521404355 1.0000000000
|
|
8 1 1 1 1
|
|
0.2790767051 1.0000000000
|
|
9 1 1 1 1
|
|
0.5103422127 1.0000000000
|
|
10 1 1 1 1
|
|
0.9296918939 1.0000000000
|
|
11 1 1 1 1
|
|
1.6958682340 1.0000000000
|
|
12 1 1 1 1
|
|
3.0921527573 1.0000000000
|
|
13 1 1 1 1
|
|
5.6334435582 1.0000000000
|
|
14 2 2 1 1
|
|
0.1751364443 1.0000000000
|
|
15 2 2 1 1
|
|
0.4484407455 1.0000000000
|
|
16 2 2 1 1
|
|
0.9778300743 1.0000000000
|
|
17 2 2 1 1
|
|
1.7968612845 1.0000000000
|
|
18 2 2 1 1
|
|
4.9952728978 1.0000000000
|
|
19 3 3 1 1
|
|
0.2614287326 1.0000000000
|
|
20 3 3 1 1
|
|
0.6866471746 1.0000000000
|
|
21 3 3 1 1
|
|
1.4049710838 1.0000000000
|
|
22 4 4 1 1
|
|
0.2155364831 1.0000000000
|
|
23 4 4 1 1
|
|
0.5924512508 1.0000000000
|
|
24 4 4 1 1
|
|
2.5603576504 1.0000000000
|
|
25 5 5 1 1
|
|
0.1479295415 1.0000000000
|
|
26 5 5 1 1
|
|
0.8074873645 1.0000000000
|
|
27 5 5 1 1
|
|
1.7961302482 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 8.2e-07
|
|
Tl RI_135_7_5_5_4_3_3_0_8.2e-07
|
|
27
|
|
1 0 0 1 1
|
|
0.1473772884 1.0000000000
|
|
2 0 0 1 1
|
|
0.2741739403 1.0000000000
|
|
3 0 0 1 1
|
|
0.5080701821 1.0000000000
|
|
4 0 0 1 1
|
|
0.9299543938 1.0000000000
|
|
5 0 0 1 1
|
|
1.7007879934 1.0000000000
|
|
6 0 0 1 1
|
|
3.1169625284 1.0000000000
|
|
7 0 0 1 1
|
|
5.6753452006 1.0000000000
|
|
8 1 1 1 1
|
|
0.1616196637 1.0000000000
|
|
9 1 1 1 1
|
|
0.3260434638 1.0000000000
|
|
10 1 1 1 1
|
|
0.9315487616 1.0000000000
|
|
11 1 1 1 1
|
|
1.4771680269 1.0000000000
|
|
12 1 1 1 1
|
|
3.7214045358 1.0000000000
|
|
13 2 2 1 1
|
|
0.1656338775 1.0000000000
|
|
14 2 2 1 1
|
|
0.5087590697 1.0000000000
|
|
15 2 2 1 1
|
|
1.0075900947 1.0000000000
|
|
16 2 2 1 1
|
|
1.4683715628 1.0000000000
|
|
17 2 2 1 1
|
|
6.7236912954 1.0000000000
|
|
18 3 3 1 1
|
|
0.2047567891 1.0000000000
|
|
19 3 3 1 1
|
|
0.5506095824 1.0000000000
|
|
20 3 3 1 1
|
|
1.4125450263 1.0000000000
|
|
21 3 3 1 1
|
|
1.6977608202 1.0000000000
|
|
22 4 4 1 1
|
|
0.2386518967 1.0000000000
|
|
23 4 4 1 1
|
|
0.6052143969 1.0000000000
|
|
24 4 4 1 1
|
|
2.4945734356 1.0000000000
|
|
25 5 5 1 1
|
|
0.3507692321 1.0000000000
|
|
26 5 5 1 1
|
|
0.9211279048 1.0000000000
|
|
27 5 5 1 1
|
|
1.6427552863 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 1.7e-07
|
|
Tl RI_145_6_7_5_5_4_2_0_1.7e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1488353538 1.0000000000
|
|
2 0 0 1 1
|
|
0.2730981455 1.0000000000
|
|
3 0 0 1 1
|
|
0.5513210759 1.0000000000
|
|
4 0 0 1 1
|
|
1.1735587392 1.0000000000
|
|
5 0 0 1 1
|
|
2.4943984807 1.0000000000
|
|
6 0 0 1 1
|
|
5.2643349143 1.0000000000
|
|
7 1 1 1 1
|
|
0.1473825665 1.0000000000
|
|
8 1 1 1 1
|
|
0.2768892412 1.0000000000
|
|
9 1 1 1 1
|
|
0.5287844917 1.0000000000
|
|
10 1 1 1 1
|
|
0.8964275091 1.0000000000
|
|
11 1 1 1 1
|
|
1.6043379587 1.0000000000
|
|
12 1 1 1 1
|
|
3.0342818447 1.0000000000
|
|
13 1 1 1 1
|
|
5.5684889996 1.0000000000
|
|
14 2 2 1 1
|
|
0.1618162141 1.0000000000
|
|
15 2 2 1 1
|
|
0.3980949967 1.0000000000
|
|
16 2 2 1 1
|
|
0.8015323930 1.0000000000
|
|
17 2 2 1 1
|
|
1.7708897768 1.0000000000
|
|
18 2 2 1 1
|
|
3.0626054398 1.0000000000
|
|
19 3 3 1 1
|
|
0.1893834116 1.0000000000
|
|
20 3 3 1 1
|
|
0.4281882848 1.0000000000
|
|
21 3 3 1 1
|
|
1.1503792933 1.0000000000
|
|
22 3 3 1 1
|
|
1.6022589230 1.0000000000
|
|
23 3 3 1 1
|
|
6.3951608712 1.0000000000
|
|
24 4 4 1 1
|
|
0.2268729720 1.0000000000
|
|
25 4 4 1 1
|
|
0.5920176269 1.0000000000
|
|
26 4 4 1 1
|
|
1.3630712313 1.0000000000
|
|
27 4 4 1 1
|
|
2.3866658691 1.0000000000
|
|
28 5 5 1 1
|
|
0.5161957281 1.0000000000
|
|
29 5 5 1 1
|
|
1.3485414139 1.0000000000
|
|
|
|
# RI basis set for Tl, GTH-PBE-q4 pseudo, relative accuracy of RI-MP2: 5.6e-08
|
|
Tl RI_161_7_8_7_5_3_3_0_5.6e-08
|
|
33
|
|
1 0 0 1 1
|
|
0.1448774145 1.0000000000
|
|
2 0 0 1 1
|
|
0.2725244540 1.0000000000
|
|
3 0 0 1 1
|
|
0.5080100702 1.0000000000
|
|
4 0 0 1 1
|
|
0.9304883519 1.0000000000
|
|
5 0 0 1 1
|
|
1.6948958106 1.0000000000
|
|
6 0 0 1 1
|
|
3.0966526811 1.0000000000
|
|
7 0 0 1 1
|
|
5.6603767698 1.0000000000
|
|
8 1 1 1 1
|
|
0.1535339660 1.0000000000
|
|
9 1 1 1 1
|
|
0.2563603185 1.0000000000
|
|
10 1 1 1 1
|
|
0.4306195966 1.0000000000
|
|
11 1 1 1 1
|
|
0.7199427669 1.0000000000
|
|
12 1 1 1 1
|
|
1.2023923723 1.0000000000
|
|
13 1 1 1 1
|
|
2.0108258574 1.0000000000
|
|
14 1 1 1 1
|
|
3.3653750504 1.0000000000
|
|
15 1 1 1 1
|
|
5.6303697018 1.0000000000
|
|
16 2 2 1 1
|
|
0.1446780979 1.0000000000
|
|
17 2 2 1 1
|
|
0.2734093744 1.0000000000
|
|
18 2 2 1 1
|
|
0.5063761149 1.0000000000
|
|
19 2 2 1 1
|
|
0.9275309866 1.0000000000
|
|
20 2 2 1 1
|
|
1.6955498552 1.0000000000
|
|
21 2 2 1 1
|
|
3.0623672705 1.0000000000
|
|
22 2 2 1 1
|
|
5.6303023162 1.0000000000
|
|
23 3 3 1 1
|
|
0.1754208072 1.0000000000
|
|
24 3 3 1 1
|
|
0.4884295749 1.0000000000
|
|
25 3 3 1 1
|
|
0.9674450530 1.0000000000
|
|
26 3 3 1 1
|
|
1.7386325809 1.0000000000
|
|
27 3 3 1 1
|
|
4.9226089000 1.0000000000
|
|
28 4 4 1 1
|
|
0.2443628956 1.0000000000
|
|
29 4 4 1 1
|
|
0.6170442540 1.0000000000
|
|
30 4 4 1 1
|
|
2.5491202444 1.0000000000
|
|
31 5 5 1 1
|
|
0.2847722970 1.0000000000
|
|
32 5 5 1 1
|
|
0.8276784642 1.0000000000
|
|
33 5 5 1 1
|
|
1.6030836349 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.9e-02
|
|
Pb RI_21_2_3_2_0_0_0_0_1.9e-02
|
|
7
|
|
1 0 0 1 1
|
|
0.6985451121 1.0000000000
|
|
2 0 0 1 1
|
|
1.9273043487 1.0000000000
|
|
3 1 1 1 1
|
|
0.4710722519 1.0000000000
|
|
4 1 1 1 1
|
|
0.5777223028 1.0000000000
|
|
5 1 1 1 1
|
|
0.9210236960 1.0000000000
|
|
6 2 2 1 1
|
|
0.3546247486 1.0000000000
|
|
7 2 2 1 1
|
|
1.0136228412 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 5.0e-03
|
|
Pb RI_22_4_2_1_1_0_0_0_5.0e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1344970779 1.0000000000
|
|
2 0 0 1 1
|
|
0.5184250405 1.0000000000
|
|
3 0 0 1 1
|
|
1.5673468962 1.0000000000
|
|
4 0 0 1 1
|
|
3.8448105342 1.0000000000
|
|
5 1 1 1 1
|
|
0.1353546508 1.0000000000
|
|
6 1 1 1 1
|
|
0.2057312477 1.0000000000
|
|
7 2 2 1 1
|
|
0.3545523685 1.0000000000
|
|
8 3 3 1 1
|
|
0.3386298335 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 3.7e-04
|
|
Pb RI_31_5_3_2_1_0_0_0_3.7e-04
|
|
11
|
|
1 0 0 1 1
|
|
0.1875301960 1.0000000000
|
|
2 0 0 1 1
|
|
0.3845040777 1.0000000000
|
|
3 0 0 1 1
|
|
0.8279387137 1.0000000000
|
|
4 0 0 1 1
|
|
1.7100167088 1.0000000000
|
|
5 0 0 1 1
|
|
3.4193804170 1.0000000000
|
|
6 1 1 1 1
|
|
0.1785843445 1.0000000000
|
|
7 1 1 1 1
|
|
0.4229930815 1.0000000000
|
|
8 1 1 1 1
|
|
1.1596503272 1.0000000000
|
|
9 2 2 1 1
|
|
0.1677947088 1.0000000000
|
|
10 2 2 1 1
|
|
0.2668453398 1.0000000000
|
|
11 3 3 1 1
|
|
0.2558513986 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.8e-04
|
|
Pb RI_33_7_3_2_1_0_0_0_1.8e-04
|
|
13
|
|
1 0 0 1 1
|
|
0.2058471758 1.0000000000
|
|
2 0 0 1 1
|
|
0.3216301183 1.0000000000
|
|
3 0 0 1 1
|
|
0.5019051596 1.0000000000
|
|
4 0 0 1 1
|
|
0.7935164211 1.0000000000
|
|
5 0 0 1 1
|
|
1.2659106367 1.0000000000
|
|
6 0 0 1 1
|
|
2.0258221383 1.0000000000
|
|
7 0 0 1 1
|
|
3.2475870528 1.0000000000
|
|
8 1 1 1 1
|
|
0.2527757324 1.0000000000
|
|
9 1 1 1 1
|
|
0.3460970850 1.0000000000
|
|
10 1 1 1 1
|
|
0.8625026710 1.0000000000
|
|
11 2 2 1 1
|
|
0.2216708710 1.0000000000
|
|
12 2 2 1 1
|
|
0.4052208503 1.0000000000
|
|
13 3 3 1 1
|
|
0.3048972307 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 7.5e-05
|
|
Pb RI_38_5_3_2_2_0_0_0_7.5e-05
|
|
12
|
|
1 0 0 1 1
|
|
0.1265188687 1.0000000000
|
|
2 0 0 1 1
|
|
0.2764531352 1.0000000000
|
|
3 0 0 1 1
|
|
0.6068277296 1.0000000000
|
|
4 0 0 1 1
|
|
1.3326895762 1.0000000000
|
|
5 0 0 1 1
|
|
2.9291632382 1.0000000000
|
|
6 1 1 1 1
|
|
0.2067986471 1.0000000000
|
|
7 1 1 1 1
|
|
0.3302739691 1.0000000000
|
|
8 1 1 1 1
|
|
0.9129616181 1.0000000000
|
|
9 2 2 1 1
|
|
0.1452580469 1.0000000000
|
|
10 2 2 1 1
|
|
0.3344490227 1.0000000000
|
|
11 3 3 1 1
|
|
0.2637807347 1.0000000000
|
|
12 3 3 1 1
|
|
0.7376309287 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.4e-05
|
|
Pb RI_47_6_4_3_2_0_0_0_1.4e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.1855934435 1.0000000000
|
|
2 0 0 1 1
|
|
0.3116819687 1.0000000000
|
|
3 0 0 1 1
|
|
0.5401746362 1.0000000000
|
|
4 0 0 1 1
|
|
0.9612246136 1.0000000000
|
|
5 0 0 1 1
|
|
1.7326579889 1.0000000000
|
|
6 0 0 1 1
|
|
3.1300791997 1.0000000000
|
|
7 1 1 1 1
|
|
0.1780058702 1.0000000000
|
|
8 1 1 1 1
|
|
0.3660296553 1.0000000000
|
|
9 1 1 1 1
|
|
1.5353326587 1.0000000000
|
|
10 1 1 1 1
|
|
3.5023321655 1.0000000000
|
|
11 2 2 1 1
|
|
0.2041110736 1.0000000000
|
|
12 2 2 1 1
|
|
0.4240669792 1.0000000000
|
|
13 2 2 1 1
|
|
0.9703177695 1.0000000000
|
|
14 3 3 1 1
|
|
0.2557184733 1.0000000000
|
|
15 3 3 1 1
|
|
0.7570007356 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 2.4e-06
|
|
Pb RI_53_6_6_3_2_0_0_0_2.4e-06
|
|
17
|
|
1 0 0 1 1
|
|
0.1792746947 1.0000000000
|
|
2 0 0 1 1
|
|
0.2777003688 1.0000000000
|
|
3 0 0 1 1
|
|
0.4708263440 1.0000000000
|
|
4 0 0 1 1
|
|
0.8511034584 1.0000000000
|
|
5 0 0 1 1
|
|
1.5775985085 1.0000000000
|
|
6 0 0 1 1
|
|
2.9414244059 1.0000000000
|
|
7 1 1 1 1
|
|
0.1832361568 1.0000000000
|
|
8 1 1 1 1
|
|
0.3404227411 1.0000000000
|
|
9 1 1 1 1
|
|
0.5734147516 1.0000000000
|
|
10 1 1 1 1
|
|
1.0066308910 1.0000000000
|
|
11 1 1 1 1
|
|
1.8076964440 1.0000000000
|
|
12 1 1 1 1
|
|
3.2366962930 1.0000000000
|
|
13 2 2 1 1
|
|
0.1767920630 1.0000000000
|
|
14 2 2 1 1
|
|
0.4049849861 1.0000000000
|
|
15 2 2 1 1
|
|
1.0069987486 1.0000000000
|
|
16 3 3 1 1
|
|
0.2225994072 1.0000000000
|
|
17 3 3 1 1
|
|
0.4171443569 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 6.0e-07
|
|
Pb RI_54_5_5_4_2_0_0_0_6.0e-07
|
|
16
|
|
1 0 0 1 1
|
|
0.1260731158 1.0000000000
|
|
2 0 0 1 1
|
|
0.2288798533 1.0000000000
|
|
3 0 0 1 1
|
|
0.4384335771 1.0000000000
|
|
4 0 0 1 1
|
|
0.8977410847 1.0000000000
|
|
5 0 0 1 1
|
|
1.9559393112 1.0000000000
|
|
6 1 1 1 1
|
|
0.1303767766 1.0000000000
|
|
7 1 1 1 1
|
|
0.2386208387 1.0000000000
|
|
8 1 1 1 1
|
|
0.4205993211 1.0000000000
|
|
9 1 1 1 1
|
|
0.9257142536 1.0000000000
|
|
10 1 1 1 1
|
|
2.3159900639 1.0000000000
|
|
11 2 2 1 1
|
|
0.1556860934 1.0000000000
|
|
12 2 2 1 1
|
|
0.3384888791 1.0000000000
|
|
13 2 2 1 1
|
|
1.1491747365 1.0000000000
|
|
14 2 2 1 1
|
|
3.1336858939 1.0000000000
|
|
15 3 3 1 1
|
|
0.1471514060 1.0000000000
|
|
16 3 3 1 1
|
|
0.3796766995 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 3.0e-07
|
|
Pb RI_82_5_5_5_4_1_0_0_3.0e-07
|
|
20
|
|
1 0 0 1 1
|
|
0.1336973349 1.0000000000
|
|
2 0 0 1 1
|
|
0.2161997317 1.0000000000
|
|
3 0 0 1 1
|
|
0.4119488298 1.0000000000
|
|
4 0 0 1 1
|
|
0.8764504037 1.0000000000
|
|
5 0 0 1 1
|
|
1.9642316578 1.0000000000
|
|
6 1 1 1 1
|
|
0.1314503977 1.0000000000
|
|
7 1 1 1 1
|
|
0.2590002975 1.0000000000
|
|
8 1 1 1 1
|
|
0.4476274092 1.0000000000
|
|
9 1 1 1 1
|
|
0.8873133651 1.0000000000
|
|
10 1 1 1 1
|
|
1.9736633923 1.0000000000
|
|
11 2 2 1 1
|
|
0.1462347473 1.0000000000
|
|
12 2 2 1 1
|
|
0.3589776199 1.0000000000
|
|
13 2 2 1 1
|
|
0.7759245656 1.0000000000
|
|
14 2 2 1 1
|
|
1.6773720950 1.0000000000
|
|
15 2 2 1 1
|
|
3.3380580300 1.0000000000
|
|
16 3 3 1 1
|
|
0.1646357809 1.0000000000
|
|
17 3 3 1 1
|
|
0.3498094388 1.0000000000
|
|
18 3 3 1 1
|
|
1.2512468890 1.0000000000
|
|
19 3 3 1 1
|
|
3.0241183830 1.0000000000
|
|
20 4 4 1 1
|
|
1.3596121672 1.0000000000
|
|
|
|
# RI basis set for Pb, GTH-PBE-q5 pseudo, relative accuracy of RI-MP2: 1.4e-07
|
|
Pb RI_123_7_7_7_6_2_0_0_1.4e-07
|
|
29
|
|
1 0 0 1 1
|
|
0.1653392234 1.0000000000
|
|
2 0 0 1 1
|
|
0.2757763812 1.0000000000
|
|
3 0 0 1 1
|
|
0.4579058809 1.0000000000
|
|
4 0 0 1 1
|
|
0.7502651502 1.0000000000
|
|
5 0 0 1 1
|
|
1.2211824150 1.0000000000
|
|
6 0 0 1 1
|
|
1.9805391677 1.0000000000
|
|
7 0 0 1 1
|
|
3.2027707580 1.0000000000
|
|
8 1 1 1 1
|
|
0.1664435405 1.0000000000
|
|
9 1 1 1 1
|
|
0.2803059472 1.0000000000
|
|
10 1 1 1 1
|
|
0.4633718549 1.0000000000
|
|
11 1 1 1 1
|
|
0.7562469259 1.0000000000
|
|
12 1 1 1 1
|
|
1.2285843920 1.0000000000
|
|
13 1 1 1 1
|
|
1.9882599067 1.0000000000
|
|
14 1 1 1 1
|
|
3.2097757072 1.0000000000
|
|
15 2 2 1 1
|
|
0.1920549591 1.0000000000
|
|
16 2 2 1 1
|
|
0.3038016910 1.0000000000
|
|
17 2 2 1 1
|
|
0.4839396050 1.0000000000
|
|
18 2 2 1 1
|
|
0.7764478670 1.0000000000
|
|
19 2 2 1 1
|
|
1.2468494369 1.0000000000
|
|
20 2 2 1 1
|
|
2.0048811662 1.0000000000
|
|
21 2 2 1 1
|
|
3.2260468842 1.0000000000
|
|
22 3 3 1 1
|
|
0.1993201266 1.0000000000
|
|
23 3 3 1 1
|
|
0.3366305573 1.0000000000
|
|
24 3 3 1 1
|
|
0.5861820671 1.0000000000
|
|
25 3 3 1 1
|
|
1.0346624727 1.0000000000
|
|
26 3 3 1 1
|
|
1.8258208886 1.0000000000
|
|
27 3 3 1 1
|
|
3.2281289290 1.0000000000
|
|
28 4 4 1 1
|
|
0.0963762074 1.0000000000
|
|
29 4 4 1 1
|
|
3.2137671886 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 3.6e-03
|
|
Bi RI_23_5_2_1_1_0_0_0_3.6e-03
|
|
9
|
|
1 0 0 1 1
|
|
0.2657129055 1.0000000000
|
|
2 0 0 1 1
|
|
0.4951415584 1.0000000000
|
|
3 0 0 1 1
|
|
0.8943931201 1.0000000000
|
|
4 0 0 1 1
|
|
1.5819380696 1.0000000000
|
|
5 0 0 1 1
|
|
2.8527847585 1.0000000000
|
|
6 1 1 1 1
|
|
0.1485787655 1.0000000000
|
|
7 1 1 1 1
|
|
0.3227869795 1.0000000000
|
|
8 2 2 1 1
|
|
0.4300777905 1.0000000000
|
|
9 3 3 1 1
|
|
0.2545459508 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.0e-03
|
|
Bi RI_28_5_2_2_1_0_0_0_1.0e-03
|
|
10
|
|
1 0 0 1 1
|
|
0.1978777735 1.0000000000
|
|
2 0 0 1 1
|
|
0.3869186813 1.0000000000
|
|
3 0 0 1 1
|
|
0.7272076418 1.0000000000
|
|
4 0 0 1 1
|
|
1.3956694606 1.0000000000
|
|
5 0 0 1 1
|
|
2.7802004765 1.0000000000
|
|
6 1 1 1 1
|
|
0.1526024938 1.0000000000
|
|
7 1 1 1 1
|
|
0.3325190163 1.0000000000
|
|
8 2 2 1 1
|
|
0.1679511077 1.0000000000
|
|
9 2 2 1 1
|
|
0.3633022506 1.0000000000
|
|
10 3 3 1 1
|
|
0.2437835831 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 3.7e-04
|
|
Bi RI_32_3_4_2_1_0_0_0_3.7e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.1232638776 1.0000000000
|
|
2 0 0 1 1
|
|
0.2811857580 1.0000000000
|
|
3 0 0 1 1
|
|
0.7551188486 1.0000000000
|
|
4 1 1 1 1
|
|
0.2615505227 1.0000000000
|
|
5 1 1 1 1
|
|
0.3844139811 1.0000000000
|
|
6 1 1 1 1
|
|
1.8704247790 1.0000000000
|
|
7 1 1 1 1
|
|
4.4327264986 1.0000000000
|
|
8 2 2 1 1
|
|
0.1342967256 1.0000000000
|
|
9 2 2 1 1
|
|
0.3677357246 1.0000000000
|
|
10 3 3 1 1
|
|
0.3231289743 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.7e-04
|
|
Bi RI_32_6_3_2_1_0_0_0_1.7e-04
|
|
12
|
|
1 0 0 1 1
|
|
0.1672501913 1.0000000000
|
|
2 0 0 1 1
|
|
0.2956036786 1.0000000000
|
|
3 0 0 1 1
|
|
0.5203284462 1.0000000000
|
|
4 0 0 1 1
|
|
0.9119641080 1.0000000000
|
|
5 0 0 1 1
|
|
1.5941472992 1.0000000000
|
|
6 0 0 1 1
|
|
2.7882758137 1.0000000000
|
|
7 1 1 1 1
|
|
0.2418629080 1.0000000000
|
|
8 1 1 1 1
|
|
0.4233186422 1.0000000000
|
|
9 1 1 1 1
|
|
1.1940126558 1.0000000000
|
|
10 2 2 1 1
|
|
0.1882074585 1.0000000000
|
|
11 2 2 1 1
|
|
0.3443366615 1.0000000000
|
|
12 3 3 1 1
|
|
0.3224903741 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 6.5e-05
|
|
Bi RI_45_6_5_2_2_0_0_0_6.5e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.1686711679 1.0000000000
|
|
2 0 0 1 1
|
|
0.2967160814 1.0000000000
|
|
3 0 0 1 1
|
|
0.5199379072 1.0000000000
|
|
4 0 0 1 1
|
|
0.9099184789 1.0000000000
|
|
5 0 0 1 1
|
|
1.5909197675 1.0000000000
|
|
6 0 0 1 1
|
|
2.7848209188 1.0000000000
|
|
7 1 1 1 1
|
|
0.2138461584 1.0000000000
|
|
8 1 1 1 1
|
|
0.4268280284 1.0000000000
|
|
9 1 1 1 1
|
|
0.7949068897 1.0000000000
|
|
10 1 1 1 1
|
|
1.3529159369 1.0000000000
|
|
11 1 1 1 1
|
|
2.6726083323 1.0000000000
|
|
12 2 2 1 1
|
|
0.2167564886 1.0000000000
|
|
13 2 2 1 1
|
|
0.3081950549 1.0000000000
|
|
14 3 3 1 1
|
|
0.3023164810 1.0000000000
|
|
15 3 3 1 1
|
|
0.4586786136 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 7.7e-06
|
|
Bi RI_52_5_6_3_2_0_0_0_7.7e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.1436760674 1.0000000000
|
|
2 0 0 1 1
|
|
0.2771680249 1.0000000000
|
|
3 0 0 1 1
|
|
0.5514925739 1.0000000000
|
|
4 0 0 1 1
|
|
1.1310917125 1.0000000000
|
|
5 0 0 1 1
|
|
2.4186202073 1.0000000000
|
|
6 1 1 1 1
|
|
0.1898103323 1.0000000000
|
|
7 1 1 1 1
|
|
0.3169756482 1.0000000000
|
|
8 1 1 1 1
|
|
0.5233051003 1.0000000000
|
|
9 1 1 1 1
|
|
0.9020534291 1.0000000000
|
|
10 1 1 1 1
|
|
1.5848405010 1.0000000000
|
|
11 1 1 1 1
|
|
2.7845005979 1.0000000000
|
|
12 2 2 1 1
|
|
0.1810316646 1.0000000000
|
|
13 2 2 1 1
|
|
0.3700796856 1.0000000000
|
|
14 2 2 1 1
|
|
1.2703328656 1.0000000000
|
|
15 3 3 1 1
|
|
0.1540618361 1.0000000000
|
|
16 3 3 1 1
|
|
0.3525708250 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.4e-06
|
|
Bi RI_56_5_5_3_3_0_0_0_1.4e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.1523922255 1.0000000000
|
|
2 0 0 1 1
|
|
0.2726335311 1.0000000000
|
|
3 0 0 1 1
|
|
0.5202466468 1.0000000000
|
|
4 0 0 1 1
|
|
1.0545955536 1.0000000000
|
|
5 0 0 1 1
|
|
2.2677160786 1.0000000000
|
|
6 1 1 1 1
|
|
0.1461927122 1.0000000000
|
|
7 1 1 1 1
|
|
0.2890028121 1.0000000000
|
|
8 1 1 1 1
|
|
0.5640228713 1.0000000000
|
|
9 1 1 1 1
|
|
1.1991822571 1.0000000000
|
|
10 1 1 1 1
|
|
2.6019270203 1.0000000000
|
|
11 2 2 1 1
|
|
0.1770063355 1.0000000000
|
|
12 2 2 1 1
|
|
0.4039798160 1.0000000000
|
|
13 2 2 1 1
|
|
1.2224557573 1.0000000000
|
|
14 3 3 1 1
|
|
0.1839143286 1.0000000000
|
|
15 3 3 1 1
|
|
0.3621898327 1.0000000000
|
|
16 3 3 1 1
|
|
2.3989139722 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 6.9e-07
|
|
Bi RI_63_6_6_5_2_0_0_0_6.9e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.1501014053 1.0000000000
|
|
2 0 0 1 1
|
|
0.2705167921 1.0000000000
|
|
3 0 0 1 1
|
|
0.4888255602 1.0000000000
|
|
4 0 0 1 1
|
|
0.8741346648 1.0000000000
|
|
5 0 0 1 1
|
|
1.5527718306 1.0000000000
|
|
6 0 0 1 1
|
|
2.7471973578 1.0000000000
|
|
7 1 1 1 1
|
|
0.1604979760 1.0000000000
|
|
8 1 1 1 1
|
|
0.2844688955 1.0000000000
|
|
9 1 1 1 1
|
|
0.5022879239 1.0000000000
|
|
10 1 1 1 1
|
|
0.8870529978 1.0000000000
|
|
11 1 1 1 1
|
|
1.5662423266 1.0000000000
|
|
12 1 1 1 1
|
|
2.7647897363 1.0000000000
|
|
13 2 2 1 1
|
|
0.1834583611 1.0000000000
|
|
14 2 2 1 1
|
|
0.3680662787 1.0000000000
|
|
15 2 2 1 1
|
|
0.6959789290 1.0000000000
|
|
16 2 2 1 1
|
|
1.3883028262 1.0000000000
|
|
17 2 2 1 1
|
|
2.7904965770 1.0000000000
|
|
18 3 3 1 1
|
|
0.1835647986 1.0000000000
|
|
19 3 3 1 1
|
|
0.3430290487 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.4e-07
|
|
Bi RI_84_7_7_7_3_0_0_0_1.4e-07
|
|
24
|
|
1 0 0 1 1
|
|
0.1373024263 1.0000000000
|
|
2 0 0 1 1
|
|
0.2250356154 1.0000000000
|
|
3 0 0 1 1
|
|
0.3759011338 1.0000000000
|
|
4 0 0 1 1
|
|
0.6293886189 1.0000000000
|
|
5 0 0 1 1
|
|
1.0411146780 1.0000000000
|
|
6 0 0 1 1
|
|
1.6958632384 1.0000000000
|
|
7 0 0 1 1
|
|
2.7354737314 1.0000000000
|
|
8 1 1 1 1
|
|
0.1649274277 1.0000000000
|
|
9 1 1 1 1
|
|
0.2653264723 1.0000000000
|
|
10 1 1 1 1
|
|
0.4239471002 1.0000000000
|
|
11 1 1 1 1
|
|
0.6791760699 1.0000000000
|
|
12 1 1 1 1
|
|
1.0872613627 1.0000000000
|
|
13 1 1 1 1
|
|
1.7376686897 1.0000000000
|
|
14 1 1 1 1
|
|
2.7764091341 1.0000000000
|
|
15 2 2 1 1
|
|
0.1821323521 1.0000000000
|
|
16 2 2 1 1
|
|
0.2834629538 1.0000000000
|
|
17 2 2 1 1
|
|
0.4404048541 1.0000000000
|
|
18 2 2 1 1
|
|
0.6924817320 1.0000000000
|
|
19 2 2 1 1
|
|
1.0981439673 1.0000000000
|
|
20 2 2 1 1
|
|
1.7503338363 1.0000000000
|
|
21 2 2 1 1
|
|
2.7914684330 1.0000000000
|
|
22 3 3 1 1
|
|
0.1857231346 1.0000000000
|
|
23 3 3 1 1
|
|
0.3530690183 1.0000000000
|
|
24 3 3 1 1
|
|
1.2091615539 1.0000000000
|
|
|
|
# RI basis set for Bi, GTH-PBE-q6 pseudo, relative accuracy of RI-MP2: 1.5e-08
|
|
Bi RI_135_7_8_7_6_3_0_0_1.5e-08
|
|
31
|
|
1 0 0 1 1
|
|
0.1426023563 1.0000000000
|
|
2 0 0 1 1
|
|
0.2336950212 1.0000000000
|
|
3 0 0 1 1
|
|
0.3879546931 1.0000000000
|
|
4 0 0 1 1
|
|
0.6423470420 1.0000000000
|
|
5 0 0 1 1
|
|
1.0528721627 1.0000000000
|
|
6 0 0 1 1
|
|
1.7066097461 1.0000000000
|
|
7 0 0 1 1
|
|
2.7463991116 1.0000000000
|
|
8 1 1 1 1
|
|
0.1666865406 1.0000000000
|
|
9 1 1 1 1
|
|
0.2492513593 1.0000000000
|
|
10 1 1 1 1
|
|
0.3725718181 1.0000000000
|
|
11 1 1 1 1
|
|
0.5568260721 1.0000000000
|
|
12 1 1 1 1
|
|
0.8322185363 1.0000000000
|
|
13 1 1 1 1
|
|
1.2438259247 1.0000000000
|
|
14 1 1 1 1
|
|
1.8589459665 1.0000000000
|
|
15 1 1 1 1
|
|
2.7782163739 1.0000000000
|
|
16 2 2 1 1
|
|
0.1783093726 1.0000000000
|
|
17 2 2 1 1
|
|
0.2787806395 1.0000000000
|
|
18 2 2 1 1
|
|
0.4360130941 1.0000000000
|
|
19 2 2 1 1
|
|
0.6887918126 1.0000000000
|
|
20 2 2 1 1
|
|
1.0948803715 1.0000000000
|
|
21 2 2 1 1
|
|
1.7466974589 1.0000000000
|
|
22 2 2 1 1
|
|
2.7874615299 1.0000000000
|
|
23 3 3 1 1
|
|
0.1674069342 1.0000000000
|
|
24 3 3 1 1
|
|
0.2929893703 1.0000000000
|
|
25 3 3 1 1
|
|
0.5138346198 1.0000000000
|
|
26 3 3 1 1
|
|
0.9019478566 1.0000000000
|
|
27 3 3 1 1
|
|
1.5830396266 1.0000000000
|
|
28 3 3 1 1
|
|
2.7783139886 1.0000000000
|
|
29 4 4 1 1
|
|
0.0991046743 1.0000000000
|
|
30 4 4 1 1
|
|
0.6717297911 1.0000000000
|
|
31 4 4 1 1
|
|
2.7774446569 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.1e-02
|
|
Po RI_40_1_2_2_2_1_0_0_2.1e-02
|
|
8
|
|
1 0 0 1 1
|
|
1.3414881252 1.0000000000
|
|
2 1 1 1 1
|
|
0.2265052576 1.0000000000
|
|
3 1 1 1 1
|
|
1.0280230459 1.0000000000
|
|
4 2 2 1 1
|
|
0.3416638071 1.0000000000
|
|
5 2 2 1 1
|
|
1.9048735682 1.0000000000
|
|
6 3 3 1 1
|
|
0.2302477419 1.0000000000
|
|
7 3 3 1 1
|
|
0.4563528343 1.0000000000
|
|
8 4 4 1 1
|
|
1.6021345968 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.4e-03
|
|
Po RI_40_4_4_2_2_0_0_0_1.4e-03
|
|
12
|
|
1 0 0 1 1
|
|
0.1649345320 1.0000000000
|
|
2 0 0 1 1
|
|
0.4054886006 1.0000000000
|
|
3 0 0 1 1
|
|
1.1517156589 1.0000000000
|
|
4 0 0 1 1
|
|
2.8679974929 1.0000000000
|
|
5 1 1 1 1
|
|
0.1941852393 1.0000000000
|
|
6 1 1 1 1
|
|
0.6109660414 1.0000000000
|
|
7 1 1 1 1
|
|
1.4982591454 1.0000000000
|
|
8 1 1 1 1
|
|
3.2748540720 1.0000000000
|
|
9 2 2 1 1
|
|
0.3007329229 1.0000000000
|
|
10 2 2 1 1
|
|
0.5640875134 1.0000000000
|
|
11 3 3 1 1
|
|
0.2982850519 1.0000000000
|
|
12 3 3 1 1
|
|
1.7022480838 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 4.8e-04
|
|
Po RI_40_5_3_2_1_1_0_0_4.8e-04
|
|
12
|
|
1 0 0 1 1
|
|
0.1619286614 1.0000000000
|
|
2 0 0 1 1
|
|
0.3277521822 1.0000000000
|
|
3 0 0 1 1
|
|
0.6732663423 1.0000000000
|
|
4 0 0 1 1
|
|
1.4012739824 1.0000000000
|
|
5 0 0 1 1
|
|
2.8978326987 1.0000000000
|
|
6 1 1 1 1
|
|
0.2397451945 1.0000000000
|
|
7 1 1 1 1
|
|
0.3592892216 1.0000000000
|
|
8 1 1 1 1
|
|
1.6096713712 1.0000000000
|
|
9 2 2 1 1
|
|
0.2262101934 1.0000000000
|
|
10 2 2 1 1
|
|
0.3733529584 1.0000000000
|
|
11 3 3 1 1
|
|
0.3119097294 1.0000000000
|
|
12 4 4 1 1
|
|
2.5801233486 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 1.5e-04
|
|
Po RI_40_6_4_3_1_0_0_0_1.5e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.1955869110 1.0000000000
|
|
2 0 0 1 1
|
|
0.3438556762 1.0000000000
|
|
3 0 0 1 1
|
|
0.6020579815 1.0000000000
|
|
4 0 0 1 1
|
|
1.0282631292 1.0000000000
|
|
5 0 0 1 1
|
|
1.7340298394 1.0000000000
|
|
6 0 0 1 1
|
|
2.9161429918 1.0000000000
|
|
7 1 1 1 1
|
|
0.2197273435 1.0000000000
|
|
8 1 1 1 1
|
|
0.4381431024 1.0000000000
|
|
9 1 1 1 1
|
|
1.6252923439 1.0000000000
|
|
10 1 1 1 1
|
|
3.6666754330 1.0000000000
|
|
11 2 2 1 1
|
|
0.2145608316 1.0000000000
|
|
12 2 2 1 1
|
|
0.4878935140 1.0000000000
|
|
13 2 2 1 1
|
|
1.0953876777 1.0000000000
|
|
14 3 3 1 1
|
|
0.3111644151 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 6.5e-06
|
|
Po RI_45_4_4_3_2_0_0_0_6.5e-06
|
|
13
|
|
1 0 0 1 1
|
|
0.1456867994 1.0000000000
|
|
2 0 0 1 1
|
|
0.3417553943 1.0000000000
|
|
3 0 0 1 1
|
|
0.8222080120 1.0000000000
|
|
4 0 0 1 1
|
|
2.0799555816 1.0000000000
|
|
5 1 1 1 1
|
|
0.2189443179 1.0000000000
|
|
6 1 1 1 1
|
|
0.4290497133 1.0000000000
|
|
7 1 1 1 1
|
|
1.1919950649 1.0000000000
|
|
8 1 1 1 1
|
|
2.8900780135 1.0000000000
|
|
9 2 2 1 1
|
|
0.2009948997 1.0000000000
|
|
10 2 2 1 1
|
|
0.4458837118 1.0000000000
|
|
11 2 2 1 1
|
|
1.2500425024 1.0000000000
|
|
12 3 3 1 1
|
|
0.3163035519 1.0000000000
|
|
13 3 3 1 1
|
|
1.7550941301 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.0e-06
|
|
Po RI_50_5_3_3_3_0_0_0_2.0e-06
|
|
14
|
|
1 0 0 1 1
|
|
0.1604002644 1.0000000000
|
|
2 0 0 1 1
|
|
0.3269064888 1.0000000000
|
|
3 0 0 1 1
|
|
0.6661031035 1.0000000000
|
|
4 0 0 1 1
|
|
1.3586035153 1.0000000000
|
|
5 0 0 1 1
|
|
2.7758576473 1.0000000000
|
|
6 1 1 1 1
|
|
0.1990518836 1.0000000000
|
|
7 1 1 1 1
|
|
0.5811115890 1.0000000000
|
|
8 1 1 1 1
|
|
0.7529235696 1.0000000000
|
|
9 2 2 1 1
|
|
0.1919487355 1.0000000000
|
|
10 2 2 1 1
|
|
0.4402471233 1.0000000000
|
|
11 2 2 1 1
|
|
1.2705704052 1.0000000000
|
|
12 3 3 1 1
|
|
0.2129582523 1.0000000000
|
|
13 3 3 1 1
|
|
0.4156231347 1.0000000000
|
|
14 3 3 1 1
|
|
1.8887569467 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 5.3e-07
|
|
Po RI_55_7_4_3_3_0_0_0_5.3e-07
|
|
17
|
|
1 0 0 1 1
|
|
0.1976072004 1.0000000000
|
|
2 0 0 1 1
|
|
0.3187533811 1.0000000000
|
|
3 0 0 1 1
|
|
0.5067084009 1.0000000000
|
|
4 0 0 1 1
|
|
0.7893273879 1.0000000000
|
|
5 0 0 1 1
|
|
1.2207710680 1.0000000000
|
|
6 0 0 1 1
|
|
1.8863891665 1.0000000000
|
|
7 0 0 1 1
|
|
2.9131599393 1.0000000000
|
|
8 1 1 1 1
|
|
0.1951148757 1.0000000000
|
|
9 1 1 1 1
|
|
0.4897178613 1.0000000000
|
|
10 1 1 1 1
|
|
1.1191239133 1.0000000000
|
|
11 1 1 1 1
|
|
2.6086717343 1.0000000000
|
|
12 2 2 1 1
|
|
0.1925176262 1.0000000000
|
|
13 2 2 1 1
|
|
0.4540320649 1.0000000000
|
|
14 2 2 1 1
|
|
1.2397304615 1.0000000000
|
|
15 3 3 1 1
|
|
0.2482254194 1.0000000000
|
|
16 3 3 1 1
|
|
0.6058372904 1.0000000000
|
|
17 3 3 1 1
|
|
1.4996350446 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.5e-07
|
|
Po RI_60_6_6_3_3_0_0_0_2.5e-07
|
|
18
|
|
1 0 0 1 1
|
|
0.1713844279 1.0000000000
|
|
2 0 0 1 1
|
|
0.3002859632 1.0000000000
|
|
3 0 0 1 1
|
|
0.5263846440 1.0000000000
|
|
4 0 0 1 1
|
|
0.9232435044 1.0000000000
|
|
5 0 0 1 1
|
|
1.6194605167 1.0000000000
|
|
6 0 0 1 1
|
|
2.8406796782 1.0000000000
|
|
7 1 1 1 1
|
|
0.2046093569 1.0000000000
|
|
8 1 1 1 1
|
|
0.3598116384 1.0000000000
|
|
9 1 1 1 1
|
|
0.6153350539 1.0000000000
|
|
10 1 1 1 1
|
|
1.0333549618 1.0000000000
|
|
11 1 1 1 1
|
|
1.7355201192 1.0000000000
|
|
12 1 1 1 1
|
|
2.9199279322 1.0000000000
|
|
13 2 2 1 1
|
|
0.1970792425 1.0000000000
|
|
14 2 2 1 1
|
|
0.4671481768 1.0000000000
|
|
15 2 2 1 1
|
|
1.2185787732 1.0000000000
|
|
16 3 3 1 1
|
|
0.2714490745 1.0000000000
|
|
17 3 3 1 1
|
|
0.5670695507 1.0000000000
|
|
18 3 3 1 1
|
|
1.4891884516 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 6.0e-08
|
|
Po RI_75_6_7_4_4_0_0_0_6.0e-08
|
|
21
|
|
1 0 0 1 1
|
|
0.1746345435 1.0000000000
|
|
2 0 0 1 1
|
|
0.3092048136 1.0000000000
|
|
3 0 0 1 1
|
|
0.5707606036 1.0000000000
|
|
4 0 0 1 1
|
|
1.0057382539 1.0000000000
|
|
5 0 0 1 1
|
|
1.7105979968 1.0000000000
|
|
6 0 0 1 1
|
|
2.8879655165 1.0000000000
|
|
7 1 1 1 1
|
|
0.2174056368 1.0000000000
|
|
8 1 1 1 1
|
|
0.3373745291 1.0000000000
|
|
9 1 1 1 1
|
|
0.5201424650 1.0000000000
|
|
10 1 1 1 1
|
|
0.8013096001 1.0000000000
|
|
11 1 1 1 1
|
|
1.2345542027 1.0000000000
|
|
12 1 1 1 1
|
|
1.9016365167 1.0000000000
|
|
13 1 1 1 1
|
|
2.9285923178 1.0000000000
|
|
14 2 2 1 1
|
|
0.1841604232 1.0000000000
|
|
15 2 2 1 1
|
|
0.4420578771 1.0000000000
|
|
16 2 2 1 1
|
|
1.4201983159 1.0000000000
|
|
17 2 2 1 1
|
|
2.9154052716 1.0000000000
|
|
18 3 3 1 1
|
|
0.2211173301 1.0000000000
|
|
19 3 3 1 1
|
|
0.5227566964 1.0000000000
|
|
20 3 3 1 1
|
|
1.2455973246 1.0000000000
|
|
21 3 3 1 1
|
|
2.9250604691 1.0000000000
|
|
|
|
# RI basis set for Po, GTH-PBE-q7 pseudo, relative accuracy of RI-MP2: 2.9e-08
|
|
Po RI_90_6_6_4_4_2_0_0_2.9e-08
|
|
22
|
|
1 0 0 1 1
|
|
0.1820744360 1.0000000000
|
|
2 0 0 1 1
|
|
0.3247606032 1.0000000000
|
|
3 0 0 1 1
|
|
0.5876876404 1.0000000000
|
|
4 0 0 1 1
|
|
1.0194195598 1.0000000000
|
|
5 0 0 1 1
|
|
1.7250403230 1.0000000000
|
|
6 0 0 1 1
|
|
2.9049481220 1.0000000000
|
|
7 1 1 1 1
|
|
0.1898300223 1.0000000000
|
|
8 1 1 1 1
|
|
0.3575979487 1.0000000000
|
|
9 1 1 1 1
|
|
0.6118952059 1.0000000000
|
|
10 1 1 1 1
|
|
1.0272548189 1.0000000000
|
|
11 1 1 1 1
|
|
1.7281694959 1.0000000000
|
|
12 1 1 1 1
|
|
2.9111325963 1.0000000000
|
|
13 2 2 1 1
|
|
0.1887212172 1.0000000000
|
|
14 2 2 1 1
|
|
0.4644376174 1.0000000000
|
|
15 2 2 1 1
|
|
1.4810920472 1.0000000000
|
|
16 2 2 1 1
|
|
2.9401600407 1.0000000000
|
|
17 3 3 1 1
|
|
0.2318680921 1.0000000000
|
|
18 3 3 1 1
|
|
0.5262562396 1.0000000000
|
|
19 3 3 1 1
|
|
1.2549546534 1.0000000000
|
|
20 3 3 1 1
|
|
2.9323145125 1.0000000000
|
|
21 4 4 1 1
|
|
0.0879551800 1.0000000000
|
|
22 4 4 1 1
|
|
2.8980275768 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 4.9e-03
|
|
At RI_26_3_2_2_1_0_0_0_4.9e-03
|
|
8
|
|
1 0 0 1 1
|
|
0.1732870004 1.0000000000
|
|
2 0 0 1 1
|
|
0.3109145408 1.0000000000
|
|
3 0 0 1 1
|
|
1.3696730301 1.0000000000
|
|
4 1 1 1 1
|
|
0.1323148979 1.0000000000
|
|
5 1 1 1 1
|
|
0.2660336772 1.0000000000
|
|
6 2 2 1 1
|
|
0.2558875472 1.0000000000
|
|
7 2 2 1 1
|
|
0.3833812077 1.0000000000
|
|
8 3 3 1 1
|
|
0.4102233212 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 7.4e-04
|
|
At RI_36_3_3_2_2_0_0_0_7.4e-04
|
|
10
|
|
1 0 0 1 1
|
|
0.1960030021 1.0000000000
|
|
2 0 0 1 1
|
|
0.3561637350 1.0000000000
|
|
3 0 0 1 1
|
|
0.6847152138 1.0000000000
|
|
4 1 1 1 1
|
|
0.2287270417 1.0000000000
|
|
5 1 1 1 1
|
|
0.3740821026 1.0000000000
|
|
6 1 1 1 1
|
|
0.8428258681 1.0000000000
|
|
7 2 2 1 1
|
|
0.2731185605 1.0000000000
|
|
8 2 2 1 1
|
|
0.3866205735 1.0000000000
|
|
9 3 3 1 1
|
|
0.2129367832 1.0000000000
|
|
10 3 3 1 1
|
|
0.4920276137 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 2.0e-04
|
|
At RI_42_6_4_2_2_0_0_0_2.0e-04
|
|
14
|
|
1 0 0 1 1
|
|
0.1632927391 1.0000000000
|
|
2 0 0 1 1
|
|
0.2992710648 1.0000000000
|
|
3 0 0 1 1
|
|
0.5340089916 1.0000000000
|
|
4 0 0 1 1
|
|
0.9408288304 1.0000000000
|
|
5 0 0 1 1
|
|
1.6725819420 1.0000000000
|
|
6 0 0 1 1
|
|
3.0131416934 1.0000000000
|
|
7 1 1 1 1
|
|
0.1900833971 1.0000000000
|
|
8 1 1 1 1
|
|
0.3077525522 1.0000000000
|
|
9 1 1 1 1
|
|
0.6674143680 1.0000000000
|
|
10 1 1 1 1
|
|
1.8287855152 1.0000000000
|
|
11 2 2 1 1
|
|
0.2683967261 1.0000000000
|
|
12 2 2 1 1
|
|
0.3928503364 1.0000000000
|
|
13 3 3 1 1
|
|
0.1705213726 1.0000000000
|
|
14 3 3 1 1
|
|
0.4535435795 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 9.7e-05
|
|
At RI_49_5_5_3_2_0_0_0_9.7e-05
|
|
15
|
|
1 0 0 1 1
|
|
0.1799550694 1.0000000000
|
|
2 0 0 1 1
|
|
0.2821928259 1.0000000000
|
|
3 0 0 1 1
|
|
0.4879111446 1.0000000000
|
|
4 0 0 1 1
|
|
1.0177252532 1.0000000000
|
|
5 0 0 1 1
|
|
2.2438622146 1.0000000000
|
|
6 1 1 1 1
|
|
0.1574660318 1.0000000000
|
|
7 1 1 1 1
|
|
0.3407257356 1.0000000000
|
|
8 1 1 1 1
|
|
0.6563396770 1.0000000000
|
|
9 1 1 1 1
|
|
1.4226121936 1.0000000000
|
|
10 1 1 1 1
|
|
3.0308001054 1.0000000000
|
|
11 2 2 1 1
|
|
0.3000333285 1.0000000000
|
|
12 2 2 1 1
|
|
0.5063098196 1.0000000000
|
|
13 2 2 1 1
|
|
0.7961373224 1.0000000000
|
|
14 3 3 1 1
|
|
0.2098668129 1.0000000000
|
|
15 3 3 1 1
|
|
0.4612761557 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 9.5e-06
|
|
At RI_51_5_4_4_2_0_0_0_9.5e-06
|
|
15
|
|
1 0 0 1 1
|
|
0.1538627895 1.0000000000
|
|
2 0 0 1 1
|
|
0.2352408124 1.0000000000
|
|
3 0 0 1 1
|
|
0.4626223184 1.0000000000
|
|
4 0 0 1 1
|
|
0.9862947705 1.0000000000
|
|
5 0 0 1 1
|
|
2.2047996194 1.0000000000
|
|
6 1 1 1 1
|
|
0.2106765522 1.0000000000
|
|
7 1 1 1 1
|
|
0.3474969982 1.0000000000
|
|
8 1 1 1 1
|
|
0.6231988229 1.0000000000
|
|
9 1 1 1 1
|
|
1.2750166751 1.0000000000
|
|
10 2 2 1 1
|
|
0.1845038354 1.0000000000
|
|
11 2 2 1 1
|
|
0.3231915816 1.0000000000
|
|
12 2 2 1 1
|
|
0.5867096180 1.0000000000
|
|
13 2 2 1 1
|
|
1.0870985486 1.0000000000
|
|
14 3 3 1 1
|
|
0.2532762408 1.0000000000
|
|
15 3 3 1 1
|
|
0.4369495915 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.3e-06
|
|
At RI_58_5_4_4_3_0_0_0_3.3e-06
|
|
16
|
|
1 0 0 1 1
|
|
0.1282227923 1.0000000000
|
|
2 0 0 1 1
|
|
0.2353341589 1.0000000000
|
|
3 0 0 1 1
|
|
0.4469011712 1.0000000000
|
|
4 0 0 1 1
|
|
0.8859485269 1.0000000000
|
|
5 0 0 1 1
|
|
1.8306214664 1.0000000000
|
|
6 1 1 1 1
|
|
0.1965477879 1.0000000000
|
|
7 1 1 1 1
|
|
0.3765468093 1.0000000000
|
|
8 1 1 1 1
|
|
0.6590476422 1.0000000000
|
|
9 1 1 1 1
|
|
1.1712029763 1.0000000000
|
|
10 2 2 1 1
|
|
0.1645508080 1.0000000000
|
|
11 2 2 1 1
|
|
0.3128054979 1.0000000000
|
|
12 2 2 1 1
|
|
0.6473590988 1.0000000000
|
|
13 2 2 1 1
|
|
1.3777316097 1.0000000000
|
|
14 3 3 1 1
|
|
0.2285102724 1.0000000000
|
|
15 3 3 1 1
|
|
0.4421862378 1.0000000000
|
|
16 3 3 1 1
|
|
1.7816153963 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 3.2e-07
|
|
At RI_61_5_5_4_3_0_0_0_3.2e-07
|
|
17
|
|
1 0 0 1 1
|
|
0.1200792651 1.0000000000
|
|
2 0 0 1 1
|
|
0.2497581699 1.0000000000
|
|
3 0 0 1 1
|
|
0.4522902386 1.0000000000
|
|
4 0 0 1 1
|
|
0.8017200726 1.0000000000
|
|
5 0 0 1 1
|
|
1.6588944406 1.0000000000
|
|
6 1 1 1 1
|
|
0.1662106762 1.0000000000
|
|
7 1 1 1 1
|
|
0.3763163209 1.0000000000
|
|
8 1 1 1 1
|
|
0.6403923550 1.0000000000
|
|
9 1 1 1 1
|
|
1.2107272937 1.0000000000
|
|
10 1 1 1 1
|
|
2.6921714230 1.0000000000
|
|
11 2 2 1 1
|
|
0.1597912863 1.0000000000
|
|
12 2 2 1 1
|
|
0.3022430243 1.0000000000
|
|
13 2 2 1 1
|
|
0.5902716339 1.0000000000
|
|
14 2 2 1 1
|
|
1.0527994251 1.0000000000
|
|
15 3 3 1 1
|
|
0.2191139818 1.0000000000
|
|
16 3 3 1 1
|
|
0.5110292438 1.0000000000
|
|
17 3 3 1 1
|
|
1.5782799261 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 1.5e-07
|
|
At RI_63_7_5_4_3_0_0_0_1.5e-07
|
|
19
|
|
1 0 0 1 1
|
|
0.1380648776 1.0000000000
|
|
2 0 0 1 1
|
|
0.2338529666 1.0000000000
|
|
3 0 0 1 1
|
|
0.3952755181 1.0000000000
|
|
4 0 0 1 1
|
|
0.6614320873 1.0000000000
|
|
5 0 0 1 1
|
|
1.0976958657 1.0000000000
|
|
6 0 0 1 1
|
|
1.8131956385 1.0000000000
|
|
7 0 0 1 1
|
|
2.9895534200 1.0000000000
|
|
8 1 1 1 1
|
|
0.1719574451 1.0000000000
|
|
9 1 1 1 1
|
|
0.3845292588 1.0000000000
|
|
10 1 1 1 1
|
|
0.6033533603 1.0000000000
|
|
11 1 1 1 1
|
|
1.1363229940 1.0000000000
|
|
12 1 1 1 1
|
|
2.6040311371 1.0000000000
|
|
13 2 2 1 1
|
|
0.1524241800 1.0000000000
|
|
14 2 2 1 1
|
|
0.2851902883 1.0000000000
|
|
15 2 2 1 1
|
|
0.6375465450 1.0000000000
|
|
16 2 2 1 1
|
|
1.0991318166 1.0000000000
|
|
17 3 3 1 1
|
|
0.2134217136 1.0000000000
|
|
18 3 3 1 1
|
|
0.5151764148 1.0000000000
|
|
19 3 3 1 1
|
|
1.5031543237 1.0000000000
|
|
|
|
# RI basis set for At, GTH-PBE-q8 pseudo, relative accuracy of RI-MP2: 7.0e-08
|
|
At RI_81_6_5_5_5_0_0_0_7.0e-08
|
|
21
|
|
1 0 0 1 1
|
|
0.1204137660 1.0000000000
|
|
2 0 0 1 1
|
|
0.2274691387 1.0000000000
|
|
3 0 0 1 1
|
|
0.4428634691 1.0000000000
|
|
4 0 0 1 1
|
|
0.8481388096 1.0000000000
|
|
5 0 0 1 1
|
|
1.5884533776 1.0000000000
|
|
6 0 0 1 1
|
|
2.9385648079 1.0000000000
|
|
7 1 1 1 1
|
|
0.1553079029 1.0000000000
|
|
8 1 1 1 1
|
|
0.3727274690 1.0000000000
|
|
9 1 1 1 1
|
|
0.6111777693 1.0000000000
|
|
10 1 1 1 1
|
|
1.1576492047 1.0000000000
|
|
11 1 1 1 1
|
|
2.6054689215 1.0000000000
|
|
12 2 2 1 1
|
|
0.1480915124 1.0000000000
|
|
13 2 2 1 1
|
|
0.2855660096 1.0000000000
|
|
14 2 2 1 1
|
|
0.5767321186 1.0000000000
|
|
15 2 2 1 1
|
|
1.3237059189 1.0000000000
|
|
16 2 2 1 1
|
|
2.9324570406 1.0000000000
|
|
17 3 3 1 1
|
|
0.1680136671 1.0000000000
|
|
18 3 3 1 1
|
|
0.3240852683 1.0000000000
|
|
19 3 3 1 1
|
|
0.5939269372 1.0000000000
|
|
20 3 3 1 1
|
|
1.3791672157 1.0000000000
|
|
21 3 3 1 1
|
|
2.9737235122 1.0000000000
|