AMS 2024.105 r241119 2024-11-19 2025-07-29T15:01:30.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx PBEc PBEx PBEc PBEx 1189.764146 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Unrestricted Unrestricted DFT PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) DFT PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) DFT PW92 == Not Default == UNrestricted UNrestricted Point Charge Nuclei Frozen Orbital(s) System Atoms @include together.xyz end end Task SinglePoint Engine ADF SCF Iterations 500 ADIIS THRESH1 0.001 THRESH2 0.00001 end end fragments smallfragment smallfragment.results/adf.rkf largefragment largefragment.results/adf.rkf end ETSNOCV end AtomicChargesTypeForAMS CM5 basis type TZP core none CreateOutput Yes end Unrestricted yes SpinPolarization 3 unrestrictedfragments relativity level scalar formalism ZORA end xc GGA PBE Dispersion Grimme3 end aomat2file Yes beckegrid quality good end save TAPE15 TAPE10 symmetry nosym EndEngine NOSYM 0 3 1189.764146 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214.442918 214.947641 215.707696 215.972311 217.187308 217.474648 218.072492 218.674205 219.035837 219.769346 221.361996 222.104907 223.150666 224.230203 224.935660 224.966241 226.115577 226.656442 226.780509 227.050989 228.641455 228.768391 229.099031 231.472348 245.168099 263.905281 264.876783 265.714560 269.970668 270.816765 272.186762 272.810531 272.847167 273.854125 274.903760 277.270465 277.927617 278.019811 323.826039 325.367286 326.366301 334.755178 337.338994 339.164099 342.179805 342.900139 343.598873 347.479565 348.673084 349.233669 630.402658 630.902898 632.046658 632.489807 633.909759 634.517187 635.177860 725.143659 726.155543 728.112936 730.435314 731.647048 942.925428 950.758727 952.220610 1377.872302 1477.766115 1498.077112 1500.686121 1501.666662 1504.280053 1507.010712 1508.718961 1512.037050 1513.375070 1518.080222 1522.978711 1527.350343 1528.309931 1528.688505 1530.784328 1532.642159 1547.160142 1549.396949 1555.652801 1557.772082 1558.635092 1558.978659 1559.345768 1559.902896 1562.865740 1563.608382 1566.477883 1568.063642 1570.750995 1571.308181 1573.163360 1577.351788 1579.359980 1580.662873 1588.455316 1591.518498 1592.973993 1594.962865 1597.310368 1597.887515 1599.689061 1602.734700 1605.655214 1607.614460 1610.113598 1611.117538 1613.804471 1616.731045 1669.541066 1968.514077 1970.375897 1973.663443 1986.177388 1992.617542 1993.882621 1995.625290 1996.993656 2001.878099 2013.653252 2014.934677 2015.428773 4568.157107 4571.266396 4576.410782 5008.112808 5021.524684 5024.081402 5924.666738 5926.446531 5929.418734 5933.141613 5935.220151 30182.173230 43241.190146 43267.752474 43272.744909 155455.252585 305961.266344 305987.494010 305992.415808 462062.305185 1300884.475254 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 C H H C C H C H C H C H C H Np P N N N N C H H C H H C C H H H C H H H C H H H C C H H H C H H H C H H H C H H C H H H P N N N N C H H C H H C C H H H C H H H C H H H C C H H H C H H H C H H H C H H C H H H C H H C H H H P N N N N C H H C H H C C H H H C H H H C H H H C C H H H C H H H C H H H C H H C H H H C H H C H H H C H H C H H H -0.0273 -0.1281 -0.1409 -0.0137 0.2388 -0.2439 0.1745 -0.2116 0.1413 -0.2070 0.1937 -0.2242 0.2194 -0.1679 0.6144 1.6880 -0.8852 -0.6555 -0.6289 -0.6492 0.4923 -0.1646 -0.1886 0.4532 -0.1131 -0.1891 -0.0345 0.5922 -0.2196 -0.1940 0.0031 0.5495 -0.1740 -0.1777 -0.1916 0.5413 -0.0827 -0.2031 -0.1899 -0.0486 0.5943 -0.0596 -0.1920 -0.2191 0.5640 -0.1952 -0.1750 -0.1667 0.5419 -0.1763 -0.2098 -0.1013 0.4526 -0.1682 -0.1550 0.4900 -0.1828 -0.1152 -0.1708 1.6923 -0.8768 -0.6401 -0.6479 -0.6461 0.4471 -0.1892 -0.1142 0.4957 -0.1876 -0.1682 -0.0576 0.5994 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A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B 1.5333 1.5424 0.5210 0.5168 0.5273 0.5234 1.5857 1.5839 1.5390 1.5401 0.5833 0.5820 1.5433 1.5425 0.5693 0.5698 1.5385 1.5398 0.5673 0.5656 1.5417 1.5408 0.5752 0.5757 1.5399 1.5409 0.5426 0.5419 6.2995 6.1938 2.3750 2.3743 1.8410 1.8458 1.7676 1.7677 1.7831 1.7831 1.7669 1.7670 1.4690 1.4689 0.5468 0.5472 0.5548 0.5548 1.4738 1.4737 0.5179 0.5184 0.5559 0.5559 1.5973 1.5973 1.4380 1.4375 0.5665 0.5661 0.5555 0.5552 0.4530 0.4572 1.4277 1.4277 0.5477 0.5476 0.5487 0.5488 0.5538 0.5537 1.4360 1.4354 0.4923 0.4965 0.5600 0.5599 0.5536 0.5533 1.5985 1.5984 1.4300 1.4298 0.4862 0.4869 0.5536 0.5534 0.5659 0.5658 1.4267 1.4267 0.5552 0.5552 0.5474 0.5475 0.5435 0.5435 1.4357 1.4357 0.5452 0.5452 0.5627 0.5628 0.5031 0.5034 1.4642 1.4641 0.5459 0.5461 0.5352 0.5352 1.4318 1.4318 0.5514 0.5514 0.5163 0.5162 0.5441 0.5441 2.3844 2.3831 1.8411 1.8459 1.7829 1.7828 1.7682 1.7683 1.7666 1.7667 1.4746 1.4745 0.5557 0.5557 0.5188 0.5192 1.4682 1.4681 0.5537 0.5537 0.5487 0.5494 1.6000 1.6001 1.4344 1.4340 0.5686 0.5684 0.5563 0.5560 0.4628 0.4655 1.4261 1.4262 0.5480 0.5479 0.5464 0.5465 0.5544 0.5544 1.4332 1.4331 0.5114 0.5122 0.5630 0.5629 0.5517 0.5516 1.5941 1.5940 1.4328 1.4325 0.4714 0.4737 0.5417 0.5414 0.5687 0.5687 1.4367 1.4364 0.5531 0.5531 0.5524 0.5526 0.4830 0.4852 1.4290 1.4290 0.5545 0.5544 0.5501 0.5502 0.5454 0.5453 1.4647 1.4646 0.5480 0.5483 0.5418 0.5417 1.4327 1.4327 0.5088 0.5087 0.5442 0.5442 0.5509 0.5509 1.4762 1.4758 0.5517 0.5513 0.4566 0.4587 1.4389 1.4389 0.5329 0.5327 0.5530 0.5530 0.5454 0.5453 2.3885 2.3876 1.8398 1.8448 1.7666 1.7666 1.7847 1.7847 1.7657 1.7659 1.4685 1.4684 0.5473 0.5477 0.5518 0.5518 1.4768 1.4768 0.5109 0.5112 0.5559 0.5560 1.5928 1.5928 1.4370 1.4369 0.5492 0.5491 0.5589 0.5589 0.4913 0.4925 1.4343 1.4338 0.4707 0.4755 0.5560 0.5557 0.5643 0.5641 1.4291 1.4291 0.5540 0.5540 0.5508 0.5509 0.5434 0.5433 1.5990 1.5990 1.4328 1.4327 0.5039 0.5044 0.5610 0.5609 0.5528 0.5527 1.4308 1.4304 0.5676 0.5675 0.5582 0.5579 0.4875 0.4900 1.4263 1.4263 0.5475 0.5475 0.5471 0.5472 0.5534 0.5534 1.4650 1.4649 0.5462 0.5463 0.5400 0.5400 1.4327 1.4327 0.5420 0.5420 0.5495 0.5495 0.5166 0.5166 1.4760 1.4755 0.4673 0.4704 0.5480 0.5479 1.4382 1.4382 0.5457 0.5457 0.5260 0.5258 0.5533 0.5533 1.4778 1.4774 0.5456 0.5456 0.4667 0.4690 1.4391 1.4391 0.5539 0.5538 0.5404 0.5404 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1.3716 1.3715 1.2454 1.2441 0.0438 0.0438 0.0431 0.0431 0.0447 0.0442 1.2741 1.2741 0.0392 0.0392 0.0400 0.0400 0.0424 0.0425 1.2696 1.2690 0.0462 0.0461 0.0414 0.0414 0.0413 0.0413 1.3630 1.3627 1.2501 1.2487 0.0431 0.0425 0.0432 0.0432 0.0429 0.0429 1.2747 1.2737 0.0418 0.0418 0.0430 0.0430 0.0464 0.0461 1.2728 1.2728 0.0422 0.0422 0.0401 0.0401 0.0402 0.0402 1.2717 1.2715 0.0382 0.0382 0.0419 0.0419 1.3003 1.3004 0.0418 0.0418 0.0412 0.0411 0.0400 0.0400 1.2616 1.2601 0.0371 0.0371 0.0451 0.0445 1.2946 1.2944 0.0408 0.0408 0.0419 0.0419 0.0416 0.0416 3.9169 3.9124 2.0467 2.1189 2.0214 2.0249 1.9977 2.0014 2.0215 2.0242 1.2453 1.2451 0.0350 0.0350 0.0397 0.0397 1.2640 1.2639 0.0379 0.0379 0.0389 0.0389 1.3551 1.3549 1.2783 1.2777 0.0422 0.0422 0.0415 0.0415 0.0485 0.0483 1.2529 1.2505 0.0441 0.0432 0.0412 0.0412 0.0430 0.0429 1.2720 1.2721 0.0422 0.0422 0.0402 0.0402 0.0398 0.0398 1.3728 1.3726 1.2642 1.2639 0.0460 0.0459 0.0426 0.0426 0.0415 0.0415 1.2439 1.2425 0.0435 0.0435 0.0422 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