AMS 2021.101 r94406 2021-05-14 2022-10-04T11:35:03.000 SINGLE POINT DFT VWN DZ DZ 16.031300 VWN Restricted Restricted Carbon DZ 1s Hydrogen DZ DFT 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 EndEngine NOSYM 0 16.031300 1.576098 0.740046 2.515954 1 2 3 4 5 C H H H H 0.222679 -0.055608 -0.055801 -0.055556 -0.055715 0.204232 -0.050999 -0.050903 -0.050952 -0.051377 0.243514 -0.056807 -0.053250 -0.068262 -0.065194 -0.343456 0.936116 -0.688850 -0.797778 0.000000 -0.893969 1 2 3 4 5 C H H H H -1.074070 0.268650 0.268105 0.268861 0.268455 0.000358 -0.001597 0.001159 -0.001879 0.000728 0.001522 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 -17.280416 -9.741219 -9.737926 -9.735042 0.699141 3.446151 3.447566 3.448491 10.626322 10.630267 10.631628 20.036188 24.139846 24.141016 24.143003 34.053286 A A A A A A A A A A A A A A A A -0.893969 -24.326081 0 0.00000000000198 0.00012403448687 0.00071852335881 1 2 3 4 5 C H H H H -1.0741 0.2686 0.2681 0.2689 0.2685 1.4490 0.7314 0.7319 0.7311 0.7315 3.6251 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 -17.280 2.00 1 A 72.38 8.23 8.22 8.21 8.20 -1.33 -1.33 -1.33 -1.33 1 1 1 1 1 2 2 2 2 S S S S S S S S S -13.825 -6.379 -6.379 -6.379 -6.379 10.963 10.963 10.963 10.963 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1 3 5 2 4 2 4 5 3 C H H H H H H H H -9.741 2.00 2 A 44.62 22.67 14.41 5.71 5.28 3.48 1.74 1.33 1 1 1 1 2 1 1 2 P:x S P:y S S S P:z S -5.593 -6.379 -5.593 -6.379 10.963 -6.379 -5.593 10.963 0.67 1.00 0.67 1.00 0.00 1.00 0.67 0.00 1 3 1 5 3 2 1 5 C H C H H H C H -9.738 2.00 3 A 46.36 18.37 14.03 9.01 4.27 4.17 2.10 1 1 1 1 2 1 2 P:y S P:x S S S S -5.593 -6.379 -5.593 -6.379 10.963 -6.379 10.963 0.67 1.00 0.67 1.00 0.00 1.00 0.00 1 5 1 2 5 4 2 C H C H H H H -9.735 2.00 4 A 58.65 19.66 11.58 4.57 2.70 2.12 1 1 1 2 2 1 P:z S S S S P:x -5.593 -6.379 -6.379 10.963 10.963 -5.593 0.67 1.00 1.00 0.00 0.00 0.67 1 4 2 4 2 1 C H H H H C 0.699 0.00 5 A -32.04 20.05 20.02 20.01 19.99 11.41 11.41 11.40 11.39 6.20 2 1 1 1 1 2 2 2 2 1 S S S S S S S S S S 12.744 -6.379 -6.379 -6.379 -6.379 10.963 10.963 10.963 10.963 -13.825 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 1 3 5 2 4 3 5 2 4 1 C H H H H H H H H C 3.446 0.00 6 A 64.49 21.51 21.33 -18.52 6.55 6.34 -5.50 4.23 -3.67 1.74 1 1 1 2 1 1 2 1 2 2 S S P:x P:x S P:z P:z P:y P:y S -6.379 -6.379 -5.593 11.759 -6.379 -5.593 11.759 -5.593 11.759 10.963 1.00 1.00 0.67 0.00 1.00 0.67 0.00 0.67 0.00 0.00 3 5 1 1 4 1 1 1 1 3 H H C C H C C C C H 3.448 0.00 7 A 42.60 38.65 27.66 -24.02 6.79 5.23 3.26 -2.83 1.15 1.06 1 1 1 2 1 1 1 2 2 2 S S P:y P:y S S P:x P:x S S -6.379 -6.379 -5.593 11.759 -6.379 -6.379 -5.593 11.759 10.963 10.963 1.00 1.00 0.67 0.00 1.00 1.00 0.67 0.00 0.00 0.00 5 2 1 1 4 3 1 1 5 2 H H C C H H C C H H 3.448 0.00 8 A 56.64 30.63 24.57 -21.35 7.30 -6.34 5.83 1.55 1 1 1 2 1 2 1 2 S S P:z P:z P:x P:x S S -6.379 -6.379 -5.593 11.759 -5.593 11.759 -6.379 10.963 1.00 1.00 0.67 0.00 0.67 0.00 1.00 0.00 4 2 1 1 1 1 5 4 H H C C C C H H