AMS 2021.101 r94406 2021-05-14 2023-02-20T11:10:50.000 SINGLE POINT DFT PBEc PBEx PBEc PBEx TZ2P TZ2P 14.015650 Unrestricted Restricted Carbon TZ2P 1s Hydrogen TZ2P DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task SinglePoint System Atoms C -0.2022835254787862 -0.1627550700997376 -0.01965826122171187 H -0.08212041611576057 -1.248755853576178 -0.03917293322505933 H -1.014952874347524 0.5635861582026825 -0.1009783044621164 End BondOrders 1 2 1.0 1 3 1.0 End End Engine ADF Basis Type TZ2P Core Small End SpinPolarization 2.0 XC GGA PBE End Unrestricted Yes NumericalQuality Good EndEngine NOSYM 0 2 14.015650 2.156134 0.944059 3.604233 1 2 3 C H H 0.077578 -0.038801 -0.038777 -0.288446 0.144234 0.144211 -0.078660 0.070758 0.007902 1 2 3 C H H 1.794340 0.102849 0.102811 2.567628 -0.283828 -0.283799 2.114780 -0.123376 0.008596 -0.163145 0.380486 -0.230001 -0.428570 0.000000 -0.441230 1 2 3 C H H 0.168193 -0.084121 -0.084072 2.037469 -0.018735 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119.900661 121.174804 131.791738 143.034069 143.691277 155.672287 168.839357 188.535485 212.880015 317.041238 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 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 A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -0.441230 -12.006453 0 0.00000000000065 0.00000043412353 0.00000199000001 1 2 3 C H H 0.1682 -0.0841 -0.0841 2.0375 -0.0187 -0.0187 A B A B A B 0.7139 0.4979 0.4663 0.5273 0.4663 0.5273 2.2176 0.3892 0.0622 0.0228 0.0622 0.0228 0.0031 0.0092 0.0041 0.0013 0.0041 0.0013 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 -16.682 1.00 1 A 64.02 16.37 16.36 2.11 1.19 1.01 1 1 1 1 1 1 S S S P:y P:y P:x -13.800 -6.493 -6.493 11.031 11.031 11.031 2.00 1.00 1.00 0.00 0.00 0.00 1 2 3 2 3 3 C H H H H H -11.229 1.00 2 A 35.43 26.82 26.81 9.38 1 1 1 1 P:y S S P:x -5.325 -6.493 -6.493 -5.325 0.67 1.00 1.00 0.67 1 3 2 1 C H H C -6.518 1.00 3 A 63.73 17.21 7.99 2.89 2.89 1.73 1.35 1 1 1 1 1 1 1 P:x P:y S S S P:x P:z -5.325 -5.325 -13.800 -6.493 -6.493 11.031 -5.325 0.67 0.67 2.00 1.00 1.00 0.00 0.67 1 1 1 3 2 2 1 C C C H H H C -5.737 1.00 4 A 93.06 2.45 2.45 1.55 1 1 1 1 P:z P:z P:z P:x -5.325 11.031 11.031 -5.325 0.67 0.00 0.00 0.67 1 2 3 1 C H H C 0.007 0.00 5 A 31.57 31.55 24.73 24.70 -16.09 3.50 -1.39 -1.39 1.32 2 2 1 1 2 1 3 3 1 S S S S S S S S P:x 2.470 2.470 -6.493 -6.493 11.836 -13.800 41.409 41.409 -5.325 0.00 0.00 1.00 1.00 0.00 2.00 0.00 0.00 0.67 3 2 3 2 1 1 3 2 1 H H H H C C H H C 1.378 0.00 6 A -37.27 34.71 34.65 34.26 34.25 -9.87 2.86 2.86 2 2 2 1 1 2 3 3 P:y S S S S P:x S S 4.656 2.470 2.470 -6.493 -6.493 4.656 41.409 41.409 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1 2 3 3 2 1 2 3 C H H H H C H H 3.578 0.00 7 A 25.49 15.84 11.69 11.69 11.15 11.13 6.87 5.28 -3.40 1.95 1.90 -1.54 -1.54 1.42 2 1 1 1 2 2 2 1 2 1 1 3 3 1 P:x S S S S S P:y P:x S P:x P:y S S P:y 4.656 -13.800 -6.493 -6.493 2.470 2.470 4.656 -5.325 11.836 11.031 11.031 41.409 41.409 -5.325 0.00 2.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.67 1 1 3 2 3 2 1 1 1 2 3 3 2 1 C C H H H H C C C H H H H C 4.393 0.00 8 A 101.66 -1.75 -1.75 1.69 2 1 1 2 P:z P:z P:z P:x 4.656 11.031 11.031 4.656 0.00 0.00 0.00 0.00 1 2 3 1 C H H C 4.474 0.00 9 A 57.11 15.47 7.22 7.22 3.02 2.58 2.09 2.06 1.21 2 2 2 2 1 1 1 1 2 P:x P:y S S P:y P:y S S P:z 4.656 4.656 2.470 2.470 11.031 11.031 -6.493 -6.493 4.656 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1 1 2 3 2 3 3 2 1 C C H H H H H H C 5.248 0.00 10 A 46.74 44.10 -20.17 -20.14 16.88 16.86 12.43 11.67 -6.78 -6.77 4.76 2.81 -1.59 -1.43 2 1 2 2 1 1 2 1 3 3 1 1 1 3 P:y P:y S S S S P:x P:x S S P:x P:y P:y P:y 4.656 -5.325 2.470 2.470 -6.493 -6.493 4.656 -5.325 41.409 41.409 11.031 11.031 11.031 55.103 0.00 0.67 0.00 0.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1 1 2 3 3 2 1 1 2 3 2 3 2 1 C C H H H H C C H H H H H C -14.878 1.00 1 A 50.33 22.14 22.12 2.20 1.63 1.22 1.06 1 1 1 1 1 1 1 S S S P:y P:x P:y P:x -13.800 -6.493 -6.493 11.031 -5.325 11.031 11.031 2.00 1.00 1.00 0.00 0.67 0.00 0.00 1 2 3 2 1 3 3 C H H H C H H -10.680 1.00 2 A 30.66 30.64 30.01 7.95 1 1 1 1 S S P:y P:x -6.493 -6.493 -5.325 -5.325 1.00 1.00 0.67 0.67 3 2 1 1 H H C C -3.207 0.00 3 A 59.96 16.20 11.42 2.79 1.97 1.34 1.34 1.27 1.06 1 1 1 1 1 1 1 1 1 P:x P:y S P:x P:x S S P:z P:y -5.325 -5.325 -13.800 11.031 11.031 -6.493 -6.493 -5.325 11.031 0.67 0.67 2.00 0.00 0.00 1.00 1.00 0.67 0.00 1 1 1 2 3 3 2 1 3 C C C H H H H C H -2.635 0.00 4 A 87.85 4.22 4.22 1.49 1.46 1 1 1 2 1 P:z P:z P:z P:z P:x -5.325 11.031 11.031 4.656 -5.325 0.67 0.00 0.00 0.00 0.67 1 2 3 1 1 C H H C C 0.675 0.00 5 A 32.92 32.88 21.95 21.92 -16.85 6.31 -1.39 -1.39 1.18 1.15 1.09 2 2 1 1 2 1 3 3 1 1 1 S S S S S S S S P:y P:x P:y 2.470 2.470 -6.493 -6.493 11.836 -13.800 41.409 41.409 11.031 -5.325 11.031 0.00 0.00 1.00 1.00 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