AMS 2024.105 r241119 2024-11-19 2025-10-31T11:00:12.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx PBEc PBEx PBEc PBEx 1131.662573 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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.coords 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 1131.662573 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274.619419 276.356695 276.798431 278.533498 321.626094 323.373811 326.283862 333.055778 337.042465 338.231946 341.173335 343.075563 343.330620 347.238301 347.663082 349.490233 395.288295 545.970796 548.046198 548.373068 629.208435 629.542223 630.999559 631.791436 632.104163 632.341216 635.106195 721.653060 722.097577 725.878574 729.539304 730.715491 940.561237 949.745925 950.790849 1373.354518 1497.771315 1498.951440 1501.265839 1501.742968 1502.648162 1507.107582 1508.388931 1510.126514 1511.853384 1519.999302 1523.882026 1525.414234 1526.484661 1529.283936 1535.739149 1555.289219 1555.750014 1556.079167 1557.050141 1558.552647 1559.041913 1562.274055 1563.019108 1566.033866 1567.450382 1569.597670 1574.281816 1574.400348 1577.824835 1578.433911 1589.552466 1591.065895 1592.583382 1594.426831 1598.148532 1598.744664 1600.062528 1602.476797 1604.469369 1608.116814 1609.063528 1613.678987 1965.285831 1969.057470 1975.544829 1983.363748 1992.325534 1995.460441 1995.775781 1999.378944 2001.530630 2010.601950 2011.748863 2018.647549 4559.014231 4566.844338 4575.891565 5004.112988 5019.866251 5021.532006 5767.171503 5918.893373 5919.547202 5926.518796 5931.907541 5933.716217 30177.077144 43233.608925 43264.897450 43268.353366 155453.969446 305953.847003 305984.747779 305988.153908 462061.411545 1300883.754287 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 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 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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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 A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B 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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 6.2462 6.1421 2.3754 2.3726 2.3769 2.3743 2.3823 2.3799 1.8379 1.8445 1.8345 1.8402 1.8382 1.8448 1.7693 1.7695 1.7638 1.7641 1.7854 1.7855 1.7573 1.7575 1.7843 1.7844 1.7648 1.7651 1.7866 1.7868 1.4721 1.4720 1.7683 1.7686 1.7687 1.7688 1.4656 1.4655 1.5971 1.5969 1.4305 1.4304 1.5983 1.5982 1.4699 1.4697 1.4314 1.4310 1.4258 1.4256 1.4740 1.4738 1.5946 1.5945 1.4358 1.4358 1.4743 1.4738 1.4317 1.4318 1.4356 1.4351 1.4759 1.4758 1.4700 1.4698 1.4697 1.4696 1.5957 1.5956 1.4316 1.4317 1.4657 1.4655 1.5993 1.5992 1.4277 1.4275 1.4328 1.4328 1.5931 1.5930 1.4694 1.4692 1.4314 1.4315 1.4326 1.4324 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