MOLPRO Basis Query, element=Fe, basis=aug-cc-pwCV5Z-DK, l=s
Basis Fe s aug-cc-pwCV5Z-DK
| Primitives | Contractions... |
|---|
| 149769000.000000 | 0.000010 | -0.000005 | 0.000001 | -0.000000 | -0.000001 | -0.000001 | 0.000001 | -0.000001 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 26722500.000000 | 0.000023 | -0.000012 | 0.000003 | -0.000001 | -0.000001 | -0.000002 | 0.000002 | -0.000003 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 5959000.000000 | 0.000065 | -0.000034 | 0.000008 | -0.000002 | -0.000003 | -0.000006 | 0.000007 | -0.000008 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 1593610.000000 | 0.000154 | -0.000079 | 0.000019 | -0.000004 | -0.000008 | -0.000013 | 0.000016 | -0.000019 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 493464.000000 | 0.000344 | -0.000178 | 0.000041 | -0.000009 | -0.000018 | -0.000029 | 0.000036 | -0.000042 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 171790.000000 | 0.000729 | -0.000376 | 0.000088 | -0.000019 | -0.000039 | -0.000062 | 0.000078 | -0.000090 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 65620.900000 | 0.001517 | -0.000785 | 0.000183 | -0.000040 | -0.000081 | -0.000130 | 0.000160 | -0.000187 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 26965.600000 | 0.003153 | -0.001635 | 0.000383 | -0.000083 | -0.000167 | -0.000267 | 0.000343 | -0.000392 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 11735.300000 | 0.006647 | -0.003459 | 0.000812 | -0.000177 | -0.000363 | -0.000583 | 0.000697 | -0.000829 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 5343.430000 | 0.014218 | -0.007445 | 0.001756 | -0.000383 | -0.000762 | -0.001213 | 0.001602 | -0.001802 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 2522.500000 | 0.030454 | -0.016133 | 0.003832 | -0.000836 | -0.001729 | -0.002786 | 0.003239 | -0.003922 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 1226.430000 | 0.063265 | -0.034243 | 0.008263 | -0.001803 | -0.003555 | -0.005647 | 0.007683 | -0.008517 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 611.269000 | 0.121737 | -0.068678 | 0.017002 | -0.003713 | -0.007759 | -0.012554 | 0.014142 | -0.017527 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 311.308000 | 0.203190 | -0.124113 | 0.032309 | -0.007061 | -0.013738 | -0.021780 | 0.031095 | -0.033804 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 161.624000 | 0.263991 | -0.187923 | 0.053007 | -0.011620 | -0.024932 | -0.040779 | 0.042579 | -0.056061 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 85.376700 | 0.221777 | -0.203568 | 0.064704 | -0.014220 | -0.025936 | -0.040547 | 0.071335 | -0.071051 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 45.791100 | 0.097380 | -0.086763 | 0.028281 | -0.006293 | -0.019418 | -0.034658 | 0.002183 | -0.033243 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 24.867700 | 0.049840 | 0.184624 | -0.091379 | 0.020550 | 0.055541 | 0.096853 | -0.036114 | 0.109852 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 13.620200 | 0.084245 | 0.464840 | -0.299951 | 0.069594 | 0.121408 | 0.200237 | -0.466759 | 0.498993 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 7.481060 | 0.069652 | 0.390368 | -0.364478 | 0.088694 | 0.244200 | 0.476933 | -0.474520 | 1.180867 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 4.088170 | 0.019534 | 0.109065 | -0.019159 | 0.000491 | -0.090460 | -0.258186 | 0.340548 | -2.682314 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 2.199050 | 0.001411 | 0.007383 | 0.457066 | -0.129924 | -0.262813 | -0.923016 | 2.965055 | -1.995422 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 1.148150 | -0.000034 | -0.001538 | 0.565750 | -0.209721 | -0.763150 | -0.980917 | -3.124263 | 8.024293 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 0.577265 | -0.000065 | -0.000791 | 0.223293 | -0.173726 | 0.332693 | 2.397220 | -0.767880 | -7.388690 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 0.197635 | -0.000001 | -0.000066 | 0.013562 | 0.106075 | 1.404621 | 0.326414 | 4.549504 | 3.656810 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 0.108986 | 0.000009 | 0.000085 | -0.002894 | 0.418013 | -0.046922 | -2.193316 | -3.555516 | 0.514933 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 0.053216 | 0.000009 | 0.000031 | 0.002889 | 0.492752 | -0.587198 | 0.387259 | -0.760174 | -3.554667 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
| 0.025571 | 0.000003 | 0.000020 | 0.000116 | 0.147861 | -0.517508 | 0.882309 | 1.387333 | 1.997451 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
| 6.622400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
| 2.214000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
| 0.012290 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database