AMS 2021.101 r94406 2021-05-14 2022-09-06T12:06:51.000 GEOMETRY OPTIMIZATION DFT VWN 14.015650 VWN Unrestricted Restricted DFT UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms C -0.06730058634283226 -0.09253830622139428 0.0 H -0.2126596623475907 -1.161389390456627 -0.05317987168291555 H -1.019396567502089 0.4060029310413569 -0.1066296272567741 End BondOrders 2 1 1.0 3 1 1.0 End End Engine ADF SpinPolarization 2.0 Unrestricted Yes EndEngine NOSYM 0 2 SCF CONVERGED 14.015650 4.774621 0.305593 5.514472 1 2 3 C H H 0.041778 -0.021031 -0.020747 -0.451366 0.225818 0.225549 -0.160891 0.122971 0.037919 1 2 3 C H H 1.813638 0.093241 0.093121 2.731436 -0.365734 -0.365703 2.163583 -0.153329 -0.010253 -0.156358 0.389704 -0.237472 -0.432102 0.000000 -0.436228 1 2 3 C H H -0.568299 0.283973 0.284326 2.129193 -0.064472 -0.064721 0.082137 -0.856710 0.170746 1.432703 -0.019701 -1.514839 2.000000 2.004822 1 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 6 7 8 9 10 11 12 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -16.860300 -11.713686 -6.612733 -5.878000 0.473994 3.010198 10.337283 11.802776 12.057093 14.021397 23.240022 25.442425 -15.194695 -10.879060 -3.785122 -3.244488 1.075310 3.644658 10.930762 14.160692 14.383253 14.735123 24.302516 27.115650 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 B B B B B B B B B B B B -0.436228 -11.870342 0 GEOMETRY CONVERGED 0.00000000000177 0.00003575408546 0.00010684108750 1 2 3 C H H -0.5683 0.2840 0.2843 2.1292 -0.0645 -0.0647 A B A B A B 0.8625 0.6784 0.3258 0.3902 0.3255 0.3902 2.4862 0.5411 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 0.0000 0.0000 -16.860 1.00 1 A 78.99 10.87 10.83 1.27 -1.17 -1.16 1 1 1 1 2 2 S S S P:x S S -13.825 -6.379 -6.379 -5.593 10.963 10.963 2.00 1.00 1.00 0.67 0.00 0.00 1 2 3 1 3 2 C H H C H H -11.714 1.00 2 A 47.03 16.19 16.16 12.46 4.31 4.30 1 1 1 1 2 2 P:y S S P:x S S -5.593 -6.379 -6.379 -5.593 10.963 10.963 0.67 1.00 1.00 0.67 0.00 0.00 1 3 2 1 2 3 C H H C H H -6.613 1.00 3 A 68.11 18.37 7.43 1.84 1.84 1.44 1 1 1 1 1 1 P:x P:y S S S P:z -5.593 -5.593 -13.825 -6.379 -6.379 -5.593 0.67 0.67 2.00 1.00 1.00 0.67 1 1 1 2 3 1 C C C H H C -5.878 1.00 4 A 98.20 1.63 1 1 P:z P:x -5.593 -5.593 0.67 0.67 1 1 C C 0.474 0.00 5 A 44.02 43.97 -22.40 10.72 10.70 9.69 3.95 -1.51 1.07 1 1 2 2 2 1 1 2 1 S S S S S S P:x P:x P:y -6.379 -6.379 12.744 10.963 10.963 -13.825 -5.593 11.759 -5.593 1.00 1.00 0.00 0.00 0.00 2.00 0.67 0.00 0.67 2 3 1 2 3 1 1 1 1 H H C H H C C C C 3.010 0.00 6 A 47.65 47.59 -25.99 11.96 11.26 11.26 -6.89 3.17 1 1 2 1 2 2 2 1 S S P:y P:y S S P:x P:x -6.379 -6.379 11.759 -5.593 10.963 10.963 11.759 -5.593 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.67 3 2 1 1 3 2 1 1 H H C C H H C C -15.194 1.00 1 A 67.84 15.64 15.58 2.40 -1.07 -1.06 1 1 1 1 2 2 S S S P:x S S -13.825 -6.379 -6.379 -5.593 10.963 10.963 2.00 1.00 1.00 0.67 0.00 0.00 1 2 3 1 3 2 C H H C H H -10.879 1.00 2 A 40.98 20.49 20.43 10.87 4.02 4.01 1 1 1 1 2 2 P:y S S P:x S S -5.593 -6.379 -6.379 -5.593 10.963 10.963 0.67 1.00 1.00 0.67 0.00 0.00 1 3 2 1 2 3 C H H C H H -3.785 0.00 3 A 65.72 17.73 11.55 1.39 1.03 1.03 1 1 1 1 1 1 P:x P:y S P:z S S -5.593 -5.593 -13.825 -5.593 -6.379 -6.379 0.67 0.67 2.00 0.67 1.00 1.00 1 1 1 1 2 3 C C C C H H -3.244 0.00 4 A 97.35 1.61 1 1 P:z P:x -5.593 -5.593 0.67 0.67 1 1 C C 1.075 0.00 5 A 40.50 40.46 -24.18 16.07 11.76 11.74 4.26 -1.55 1.15 1 1 2 1 2 2 1 2 1 S S S S S S P:x P:x P:y -6.379 -6.379 12.744 -13.825 10.963 10.963 -5.593 11.759 -5.593 1.00 1.00 0.00 2.00 0.00 0.00 0.67 0.00 0.67 2 3 1 1 2 3 1 1 1 H H C C H H C C C 3.645 0.00 6 A 43.00 42.94 -26.44 15.73 13.82 13.81 -7.01 4.17 1 1 2 1 2 2 2 1 S S P:y P:y S S P:x P:x -6.379 -6.379 11.759 -5.593 10.963 10.963 11.759 -5.593 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.67 3 2 1 1 2 3 1 1 H H C C H H C C