AMS 2021.101 r94406 2021-05-14 2022-10-04T11:34:57.000 SINGLE POINT DFT OPTX PBEc OPTX PBEc DZ DZ 16.031300 VWN Restricted Restricted Carbon DZ 1s Hydrogen DZ DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task SinglePoint System Atoms C -1.043159088313894 -0.6982435833068805 -1.768979030791652e-15 H -0.8686675855335961 0.0885211359960405 0.7189951264909012 H -1.823104888197335 -1.351172146793479 0.3629997799276274 H -1.345886236865466 -0.2646971224404758 -0.9416972654733862 H -0.1349776426591791 -1.265626199989608 -0.1402976409451494 End BondOrders 2 1 1.0 3 1 1.0 4 1 1.0 5 1 1.0 End End Engine ADF XC GGA OPBE End EndEngine NOSYM 0 16.031300 1.688105 0.720045 2.606809 1 2 3 4 5 C H H H H 0.248758 -0.062087 -0.062333 -0.062029 -0.062311 0.215188 -0.053710 -0.053625 -0.053560 -0.054292 0.264350 -0.062004 -0.058513 -0.073394 -0.070438 -0.342215 0.838714 -0.605897 -0.755782 0.000000 -0.865180 1 2 3 4 5 C H H H H -1.116115 0.279328 0.278489 0.279411 0.278888 0.001753 -0.002249 0.001974 -0.003930 0.001655 0.002177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -17.673157 -9.806907 -9.803886 -9.799914 0.876831 3.640576 3.643787 3.645392 11.011824 11.019906 11.024723 19.656073 24.766469 24.772210 24.773027 34.386624 A A A A A A A A A A A A A A A A -0.865180 -23.542694 0 0.00000000000210 0.00011727701607 0.00073161926161 1 2 3 4 5 C H H H H -1.1161 0.2793 0.2785 0.2794 0.2789 1.4914 0.7207 0.7215 0.7206 0.7211 3.6247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -17.673 2.00 1 A 74.42 7.79 7.77 7.75 7.75 -1.41 -1.41 -1.41 -1.41 1 1 1 1 1 2 2 2 2 S S S S S S S S S -14.256 -6.504 -6.504 -6.504 -6.504 10.783 10.783 10.783 10.783 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1 3 5 4 2 2 4 5 3 C H H H H H H H H -9.807 2.00 2 A 50.98 20.79 9.81 5.79 5.12 3.93 2.41 1 1 1 1 2 1 2 P:x S S P:y S P:z S -5.479 -6.504 -6.504 -5.479 10.783 -5.479 10.783 0.67 1.00 1.00 0.67 0.00 0.67 0.00 1 3 5 1 3 1 5 C H H C H C H -9.804 2.00 3 A 52.84 13.95 7.57 7.30 7.18 3.44 2.94 1.87 1.80 1 1 1 1 1 2 1 2 2 P:y S S S P:x S S S S -5.479 -6.504 -6.504 -6.504 -5.479 10.783 -6.504 10.783 10.783 0.67 1.00 1.00 1.00 0.67 0.00 1.00 0.00 0.00 1 5 4 2 1 5 3 4 2 C H H H C H H H H -9.800 2.00 4 A 56.10 16.06 15.53 3.96 3.83 2.54 2.08 1 1 1 2 2 1 1 P:z S S S S P:x P:y -5.479 -6.504 -6.504 10.783 10.783 -5.479 -5.479 0.67 1.00 1.00 0.00 0.00 0.67 0.67 1 4 2 4 2 1 1 C H H H H C C 0.877 0.00 5 A -34.90 20.24 20.14 20.11 20.11 12.32 12.29 12.28 12.27 5.00 2 1 1 1 1 2 2 2 2 1 S S S S S S S S S S 13.200 -6.504 -6.504 -6.504 -6.504 10.783 10.783 10.783 10.783 -14.256 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 1 3 5 4 2 3 5 4 2 1 C H H H H H H H H C 3.641 0.00 6 A 61.79 16.09 16.01 15.45 -13.89 11.20 -9.68 4.49 -3.88 1.57 1 1 1 1 2 1 2 1 2 2 S P:x S S P:x P:z P:z P:y P:y S -6.504 -5.479 -6.504 -6.504 12.777 -5.479 12.777 -5.479 12.777 10.783 1.00 0.67 1.00 1.00 0.00 0.67 0.00 0.67 0.00 0.00 3 1 5 4 1 1 1 1 1 3 H C H H C C C C C H 3.644 0.00 7 A 50.68 25.24 24.47 -21.81 15.18 6.51 -5.62 2.92 1.30 1 1 1 2 1 1 2 1 2 S P:y S P:y S P:x P:x S S -6.504 -5.479 -6.504 12.777 -6.504 -5.479 12.777 -6.504 10.783 1.00 0.67 1.00 0.00 1.00 0.67 0.00 1.00 0.00 5 1 2 1 4 1 1 3 5 H C H C H C C H H 3.645 0.00 8 A 45.56 39.36 20.53 -17.75 9.18 -7.93 5.11 3.24 2.04 -1.76 1.18 1.02 1 1 1 2 1 2 1 1 1 2 2 2 S S P:z P:z P:x P:x S S P:y P:y S S -6.504 -6.504 -5.479 12.777 -5.479 12.777 -6.504 -6.504 -5.479 12.777 10.783 10.783 1.00 1.00 0.67 0.00 0.67 0.00 1.00 1.00 0.67 0.00 0.00 0.00 2 4 1 1 1 1 3 5 1 1 2 4 H H C C C C H H C C H H