AMS 2021.101 r94406 2021-05-14 2022-10-04T11:34:54.000 SINGLE POINT DFT Becke88 Perdew86 Becke88 Perdew86 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 BP86 End EndEngine NOSYM 0 16.031300 1.632102 0.704044 2.513060 1 2 3 4 5 C H H H H 0.256490 -0.064025 -0.064260 -0.063990 -0.064216 0.231044 -0.057662 -0.057665 -0.057640 -0.058076 0.269365 -0.063392 -0.059963 -0.074479 -0.071531 -0.343169 0.872157 -0.636694 -0.748108 0.000000 -0.855814 1 2 3 4 5 C H H H H -0.972192 0.243242 0.242608 0.243421 0.242922 0.000770 -0.001750 0.001306 -0.002685 0.000850 0.001915 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 -17.493589 -9.830771 -9.827560 -9.825002 0.832803 3.546915 3.548683 3.549690 10.653451 10.658812 10.661424 19.516343 24.139520 24.140037 24.142486 33.863405 A A A A A A A A A A A A A A A A -0.855814 -23.287833 0 0.00000000000208 0.00011885200132 0.00073432047219 1 2 3 4 5 C H H H H -0.9722 0.2432 0.2426 0.2434 0.2429 1.4256 0.7568 0.7574 0.7566 0.7571 3.5466 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 -17.494 2.00 1 A 71.25 8.57 8.56 8.55 8.54 -1.37 -1.37 -1.37 -1.37 1 1 1 1 1 2 2 2 2 S S S S S S S S S -14.091 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 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 -9.831 2.00 2 A 43.11 23.41 15.29 5.46 5.25 4.36 1.22 1.08 1 1 1 1 2 1 2 1 P:x S P:y S S S S P:z -5.593 -6.661 -5.593 -6.661 10.544 -6.661 10.544 -5.593 0.67 1.00 0.67 1.00 0.00 1.00 0.00 0.67 1 3 1 5 3 2 5 1 C H C H H H H C -9.828 2.00 3 A 44.17 19.58 15.13 8.53 4.82 4.39 1.91 1.08 1 1 1 1 1 2 2 2 P:y S P:x S S S S S -5.593 -6.661 -5.593 -6.661 -6.661 10.544 10.544 10.544 0.67 1.00 0.67 1.00 1.00 0.00 0.00 0.00 1 5 1 2 4 5 2 4 C H C H H H H H -9.825 2.00 4 A 58.23 20.06 12.16 4.50 2.73 1.24 1.17 1 1 1 2 2 1 1 P:z S S S S P:x S -5.593 -6.661 -6.661 10.544 10.544 -5.593 -6.661 0.67 1.00 1.00 0.00 0.00 0.67 1.00 1 4 2 4 2 1 3 C H H H H C H 0.833 0.00 5 A -32.85 19.63 19.60 19.58 19.57 11.92 11.92 11.92 11.91 6.65 2 1 1 1 1 2 2 2 2 1 S S S S S S S S S S 12.567 -6.661 -6.661 -6.661 -6.661 10.544 10.544 10.544 10.544 -14.091 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 2.00 1 3 2 5 4 3 2 5 4 1 C H H H H H H H H C 3.547 0.00 6 A 66.48 19.36 -16.17 14.81 8.93 6.90 6.59 -5.76 -5.50 1.86 1.77 1 1 2 1 1 1 1 2 2 2 1 S P:x P:x S S P:y P:z P:y P:z S S -6.661 -5.593 11.972 -6.661 -6.661 -5.593 -5.593 11.972 11.972 10.544 -6.661 1.00 0.67 0.00 1.00 1.00 0.67 0.67 0.00 0.00 0.00 1.00 3 1 1 5 4 1 1 1 1 3 2 H C C H H C C C C H H 3.549 0.00 7 A 51.17 38.13 24.74 -20.67 5.55 -4.64 2.55 2.37 -2.13 1.45 1.08 1 1 1 2 1 2 1 1 2 2 2 S S P:y P:y P:z P:z P:x S P:x S S -6.661 -6.661 -5.593 11.972 -5.593 11.972 -5.593 -6.661 11.972 10.544 10.544 1.00 1.00 0.67 0.00 0.67 0.00 0.67 1.00 0.00 0.00 0.00 2 5 1 1 1 1 1 3 1 2 5 H H C C C C C H C H H 3.550 0.00 8 A 59.77 20.69 -17.29 16.09 16.06 10.94 -9.14 1.70 1.20 1 1 2 1 1 1 2 2 1 S P:z P:z S S P:x P:x S P:y -6.661 -5.593 11.972 -6.661 -6.661 -5.593 11.972 10.544 -5.593 1.00 0.67 0.00 1.00 1.00 0.67 0.00 0.00 0.67 4 1 1 2 5 1 1 4 1 H C C H H C C H C