AMS 2021.101 r94406 2021-05-14 2022-10-04T11:34:50.000 SINGLE POINT DFT VWN DZ DZ 16.031300 VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 4.80000 3.17000 1 3 201.407504 260.576935 Chloroform 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 adf.R=2.00 H -0.8686675855335961 0.0885211359960405 0.7189951264909012 adf.R=1.30 H -1.823104888197335 -1.351172146793479 0.3629997799276274 adf.R=1.30 H -1.345886236865466 -0.2646971224404758 -0.9416972654733862 adf.R=1.30 H -0.1349776426591791 -1.265626199989608 -0.1402976409451494 adf.R=1.30 End BondOrders 2 1 1.0 3 1 1.0 4 1 1.0 5 1 1.0 End End Engine ADF Solvation Surf Delley Solv name=Chloroform cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End EndEngine NOSYM 0 16.031300 1.716107 2.500156 5.445633 1 2 3 4 5 C H H H H 0.218179 -0.054479 -0.054669 -0.054421 -0.054610 0.198680 -0.049600 -0.049489 -0.049544 -0.050047 0.240098 -0.055923 -0.052343 -0.067442 -0.064390 -0.343456 0.934389 -0.686779 -0.798109 -0.000099 0.000000 -0.894053 1 2 3 4 5 C H H H H -1.097846 0.274597 0.274056 0.274828 0.274365 0.000775 -0.001525 0.001162 -0.002277 0.000664 0.001501 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 -17.179570 -9.635040 -9.631884 -9.628809 0.817047 3.592113 3.593473 3.594562 10.701942 10.706187 10.707439 20.144870 24.258460 24.259603 24.261508 34.144988 A A A A A A A A A A A A A A A A -0.894053 -24.328366 0 0.00000000000198 0.00012403448687 0.00071752635540 1 2 3 4 5 C H H H H -1.0978 0.2746 0.2741 0.2748 0.2744 1.4525 0.7254 0.7259 0.7252 0.7256 3.6453 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 -17.180 2.00 1 A 72.55 8.19 8.17 8.17 8.16 -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 -9.635 2.00 2 A 45.67 22.21 13.83 5.90 5.28 3.41 1.59 1.40 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 -9.632 2.00 3 A 47.27 17.87 13.37 9.23 4.24 3.98 2.19 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 -9.629 2.00 4 A 59.05 19.62 11.14 4.66 2.65 2.05 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 0.817 0.00 5 A -31.91 20.01 19.99 19.98 19.95 11.43 11.43 11.42 11.41 6.13 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 5 3 2 4 1 C H H H H H H H H C 3.592 0.00 6 A 61.94 26.69 23.01 -20.08 5.95 -5.19 4.68 2.79 -2.44 1.53 1 1 1 2 1 2 1 1 2 2 S S P:x P:x P:z P:z S P:y P:y S -6.379 -6.379 -5.593 11.759 -5.593 11.759 -6.379 -5.593 11.759 10.963 1.00 1.00 0.67 0.00 0.67 0.00 1.00 0.67 0.00 0.00 3 5 1 1 1 1 4 1 1 3 H H C C C C H C C H 3.593 0.00 7 A 39.39 38.31 28.95 -25.27 8.18 7.75 2.15 -1.87 1 1 1 2 1 1 1 2 S S P:y P:y S S P:x P:x -6.379 -6.379 -5.593 11.759 -6.379 -6.379 -5.593 11.759 1.00 1.00 0.67 0.00 1.00 1.00 0.67 0.00 2 5 1 1 3 4 1 1 H H C C H H C C 3.595 0.00 8 A 57.82 30.58 25.14 -21.95 6.59 -5.75 5.21 1.45 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