AMS 2021.101 r94406 2021-05-14 2022-10-04T11:35:09.000 SINGLE POINT DFT VWN TZ2P TZ2P 16.031300 VWN Restricted Restricted Carbon TZ2P 1s Hydrogen TZ2P 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 TZ2P End EndEngine NOSYM 0 16.031300 1.768110 0.756047 2.766678 1 2 3 4 5 C H H H H 0.230762 -0.057691 -0.057694 -0.057692 -0.057685 0.191340 -0.047860 -0.047808 -0.047851 -0.047821 0.243623 -0.057205 -0.054036 -0.067586 -0.064797 -0.355395 0.973903 -0.722652 -0.806917 0.000000 -0.911061 1 2 3 4 5 C H H H H 0.547739 -0.136996 -0.136896 -0.137016 -0.136831 -0.000018 -0.000140 -0.000027 0.000022 0.000110 -0.000004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -17.057147 -9.527066 -9.526984 -9.526712 0.158778 1.925936 1.926045 1.926208 3.751925 3.752115 3.752170 9.148964 10.211648 10.211866 10.438836 10.438863 10.438999 22.461452 22.461914 22.462241 25.496793 25.497583 25.498943 27.348932 35.841968 35.842730 35.843029 41.899862 47.560797 47.561259 52.275866 52.277934 52.286125 55.085626 55.087068 55.087585 77.019151 77.026525 77.029056 77.543894 77.551622 80.502364 80.503779 80.511017 86.124250 95.540702 95.541518 95.544185 103.698249 103.699610 103.702004 123.078018 123.080631 129.218771 129.221873 129.227451 131.621286 154.539017 154.542337 154.544623 180.494349 180.499029 180.502811 197.002507 197.017119 197.041201 204.536778 353.992475 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -0.911061 -24.791177 0 0.00000000000053 0.00000794789302 0.00003541800567 1 2 3 4 5 C H H H H 0.5477 -0.1370 -0.1369 -0.1370 -0.1368 0.8117 1.0430 1.0429 1.0430 1.0429 2.6171 0.0878 0.0877 0.0878 0.0877 0.0224 0.0062 0.0062 0.0062 0.0062 0.0011 0.0000 0.0000 0.0000 0.0000 -17.057 2.00 1 A 41.46 13.64 13.63 13.63 13.63 1.62 1.51 1.13 1.11 1 1 1 1 1 1 1 1 1 S S S S S P:z P:x P:y P:x -13.685 -6.353 -6.353 -6.353 -6.353 10.966 10.966 10.966 10.966 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1 2 4 3 5 4 5 2 3 C H H H H H H H H -9.527 2.00 2 A 35.50 30.81 18.45 7.30 1.79 1.30 1.27 1.21 1.05 1 1 1 1 1 1 1 2 1 P:x S S P:z P:y P:x S S P:x -5.458 -6.353 -6.353 -5.458 -5.458 10.966 -6.353 2.572 10.966 0.67 1.00 1.00 0.67 0.67 0.00 1.00 0.00 0.00 1 3 5 1 1 4 4 3 2 C H H C C H H H H -9.527 2.00 3 A 34.62 20.35 19.14 5.84 5.30 5.20 4.68 1 1 1 1 1 1 1 P:y S S S P:x S P:z -5.458 -6.353 -6.353 -6.353 -5.458 -6.353 -5.458 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1 4 5 3 1 2 1 C H H H C H C -9.527 2.00 4 A 32.68 32.62 16.29 8.19 3.79 1.28 1.26 1.25 1.01 1 1 1 1 1 2 1 1 1 S P:z S P:y P:x S S P:z P:y -6.353 -5.458 -6.353 -5.458 -5.458 2.572 -6.353 10.966 10.966 1.00 0.67 1.00 0.67 0.67 0.00 1.00 0.00 0.00 2 1 4 1 1 2 3 3 4 H C H C C H H H H 0.159 0.00 5 A 18.12 18.11 18.11 18.11 -9.92 7.94 7.94 7.94 7.93 2.57 2 2 2 2 2 1 1 1 1 1 S S S S S S S S S S 2.572 2.572 2.572 2.572 11.701 -6.353 -6.353 -6.353 -6.353 -13.685 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 2.00 3 5 2 4 1 3 5 2 4 1 H H H H C H H H H C 1.926 0.00 6 A 43.61 31.89 -25.69 21.58 15.77 -11.93 6.29 4.69 4.60 3.08 2.18 -1.93 1.52 1 2 2 1 2 2 1 1 2 3 1 2 3 S S P:x S S P:z S P:x S S P:z P:y S -6.353 2.572 4.576 -6.353 2.572 4.576 -6.353 -5.458 2.572 42.104 -5.458 4.576 42.104 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 0.67 0.00 0.00 3 3 1 5 5 1 4 1 4 3 1 1 5 H H C H H C H C H H C C H 1.926 0.00 7 A 34.13 31.50 24.96 -23.94 23.03 -9.31 -6.30 4.37 3.48 2.67 2.54 2.41 2.23 1.95 1.70 1.15 1 1 2 2 2 2 2 1 1 1 2 3 3 2 1 1 S S S P:y S P:x P:z P:y S S S S S S P:x P:z -6.353 -6.353 2.572 4.576 2.572 4.576 4.576 -5.458 -6.353 -6.353 2.572 42.104 42.104 2.572 -5.458 -5.458 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.67 4 5 4 1 5 1 1 1 3 2 3 4 5 2 1 1 H H H C H C C C H H H H H H C C 1.926 0.00 8 A 50.91 37.19 -21.32 -13.67 13.39 9.81 6.71 4.92 -4.55 3.89 3.59 2.50 1 2 2 2 1 2 1 2 2 1 3 1 S S P:z P:y S S S S P:x P:z S P:y -6.353 2.572 4.576 4.576 -6.353 2.572 -6.353 2.572 4.576 -5.458 42.104 -5.458 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.67 2 2 1 1 4 4 3 3 1 1 2 1 H H C C H H H H C C H C 3.752 0.00 9 A 36.48 26.75 23.06 17.18 16.91 -15.56 8.60 -7.79 5.83 -5.27 -4.94 4.34 2.74 -2.47 -1.67 1.44 -1.30 -1.09 2 2 1 1 1 2 1 2 1 2 3 2 1 3 3 1 2 1 P:x P:z P:x S P:z S S S S S S P:y P:y S S S S P:y 4.576 4.576 -5.458 -6.353 -5.458 2.572 -6.353 2.572 -6.353 2.572 42.104 4.576 -5.458 42.104 42.104 -6.353 2.572 10.966 0.00 0.00 0.67 1.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 1 1 1 5 1 5 3 3 2 2 5 1 1 3 2 4 4 3 C C C H C H H H H H H C C H H H H H 3.752 0.00 10 A 63.12 39.90 14.63 -13.30 8.97 -8.09 6.54 -5.89 -4.22 2.90 -2.64 2.59 -2.57 -1.87 1.85 1.64 -1.53 -1.20 -1.19 1.17 2 1 1 2 1 2 1 2 3 1 2 2 3 3 2 1 3 1 1 1 P:y P:y S S S S S S S S S P:z S S P:x P:z P:y P:x P:z P:x 4.576 -5.458 -6.353 2.572 -6.353 2.572 -6.353 2.572 42.104 -6.353 2.572 4.576 42.104 42.104 4.576 -5.458 54.616 10.966 10.966 -5.458 0.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 1 1 3 3 2 2 4 4 3 5 5 1 2 4 1 1 1 3 2 1 C C H H H H H H H H H C H H C C C H H C 3.752 0.00 11 A 38.23 29.23 24.16 18.48 16.75 -15.25 10.09 -9.08 -4.84 4.72 -4.24 -2.88 1.48 -1.36 -1.35 -1.03 2 2 1 1 1 2 1 2 3 1 2 3 1 2 3 1 P:z P:x P:z P:x S S S S S S S S S S S P:y 4.576 4.576 -5.458 -5.458 -6.353 2.572 -6.353 2.572 42.104 -6.353 2.572 42.104 -6.353 2.572 42.104 10.966 0.00 0.00 0.67 0.67 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1 1 1 1 4 4 2 2 4 5 5 2 3 3 5 2 C C C C H H H H H H H H H H H H