AMS 2021.101 r94406 2021-05-14 2022-10-04T11:35:09.000 SINGLE POINT DFT VWN SZ SZ 16.031300 VWN Restricted Restricted Carbon SZ 1s Hydrogen SZ 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 Basis Type SZ End EndEngine NOSYM 0 16.031300 1.472092 0.688043 2.416610 1 2 3 4 5 C H H H H 0.218016 -0.054412 -0.054711 -0.054317 -0.054576 0.150265 -0.037499 -0.038064 -0.037456 -0.037246 0.218968 -0.052006 -0.049462 -0.059920 -0.057580 -0.352521 -1.491532 1.054351 -0.359380 0.000000 -1.149083 1 2 3 4 5 C H H H H -0.414533 0.103728 0.103278 0.103967 0.103560 -0.000425 -0.002759 0.002445 -0.001865 0.001001 0.002290 1 2 3 4 5 6 7 8 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 -16.026627 -8.382938 -8.378503 -8.373959 11.469111 11.472050 11.473927 12.765894 A A A A A A A A -1.149083 -31.268070 0 0.00000000000312 0.00013305542242 0.00088419663051 1 2 3 4 5 C H H H H -0.4145 0.1037 0.1033 0.1040 0.1036 1.1850 0.8963 0.8967 0.8960 0.8964 3.2295 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 -16.027 2.00 1 A 59.21 10.21 10.21 10.19 10.18 1 1 1 1 1 S S S S S -9.868 -2.732 -2.732 -2.732 -2.732 2.00 1.00 1.00 1.00 1.00 1 3 5 2 4 C H H H H -8.383 2.00 2 A 41.66 32.03 10.51 9.74 4.17 1.65 1 1 1 1 1 1 P:x S P:y S S P:z -0.805 -2.732 -0.805 -2.732 -2.732 -0.805 0.67 1.00 0.67 1.00 1.00 0.67 1 3 1 5 2 1 C H C H H C -8.379 2.00 3 A 43.31 24.80 14.69 9.97 5.34 1.35 1 1 1 1 1 1 P:y S S P:x S S -0.805 -2.732 -2.732 -0.805 -2.732 -2.732 0.67 1.00 1.00 0.67 1.00 1.00 1 5 2 1 4 3 C H H C H H -8.374 2.00 4 A 51.63 29.06 15.75 2.20 1.27 1 1 1 1 1 P:z S S P:x S -0.805 -2.732 -2.732 -0.805 -2.732 0.67 1.00 1.00 0.67 1.00 1 4 2 1 3 C H H C H 11.469 0.00 5 A 39.95 27.44 15.94 6.09 5.56 2.80 2.21 1 1 1 1 1 1 1 S P:x P:y S S P:z S -2.732 -0.805 -0.805 -2.732 -2.732 -0.805 -2.732 1.00 0.67 0.67 1.00 1.00 0.67 1.00 3 1 1 2 5 1 4 H C C H H C H 11.472 0.00 6 A 27.99 27.34 25.80 9.96 8.87 1 1 1 1 1 S P:y S P:z P:x -2.732 -0.805 -2.732 -0.805 -0.805 1.00 0.67 1.00 0.67 0.67 5 1 2 1 1 H C H C C 11.474 0.00 7 A 38.00 33.40 9.87 8.56 6.83 2.89 1 1 1 1 1 1 S P:z P:x S S P:y -2.732 -0.805 -0.805 -2.732 -2.732 -0.805 1.00 0.67 0.67 1.00 1.00 0.67 4 1 1 2 5 1 H C C H H C 12.766 0.00 8 A 40.38 14.86 14.76 14.75 14.67 1 1 1 1 1 S S S S S -9.868 -2.732 -2.732 -2.732 -2.732 2.00 1.00 1.00 1.00 1.00 1 4 2 5 3 C H H H H