AMS 2021.101 r94406 2021-05-14 2022-10-11T12:56:47.000 GEOMETRY OPTIMIZATION DFT VWN 78.046950 VWN Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms C 0.0 1.40045639 0.0 C 1.21283081 0.7002282 0.0 C 1.21283081 -0.7002282 0.0 C 0.0 -1.40045639 0.0 C -1.21283081 -0.7002282 0.0 C -1.21283081 0.7002282 0.0 H 2.14092137 1.23606153 0.0 H 2.14092137 -1.23606153 0.0 H 0.0 -2.47212306 0.0 H -2.14092137 -1.23606153 0.0 H -2.14092137 1.23606153 0.0 H 0.0 2.47212306 0.0 End BondOrders 1 2 1.5 2 3 1.5 3 4 1.5 4 5 1.5 5 6 1.5 6 1 1.5 7 2 1.0 8 3 1.0 9 4 1.0 10 5 1.0 11 6 1.0 12 1 1.0 End End Engine ADF Symmetry D(6H) EndEngine D(6H) 0 SCF CONVERGED 78.046950 4.096256 1.152072 5.646411 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H 0.042731 0.042031 0.042031 0.042731 0.042031 0.042031 -0.042247 -0.042247 -0.042298 -0.042247 -0.042247 -0.042298 0.032548 0.032319 0.032319 0.032548 0.032319 0.032319 -0.032130 -0.032130 -0.032925 -0.032130 -0.032130 -0.032925 -0.187635 -0.188609 -0.188609 -0.187635 -0.188609 -0.188609 0.188836 0.188836 0.187182 0.188836 0.188836 0.187182 -2.123684 2.850648 -0.904996 -2.693651 0.000000 -2.871684 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.302626 -0.302626 -0.302626 -0.302626 -0.302626 -0.302626 0.302626 0.302626 0.302626 0.302626 0.302626 0.302626 4.294240 -0.000000 -0.000000 4.294241 0.000000 -8.588481 1 2 3 4 5 6 1 2 1 2 1 2 1 2 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 1 2 1 2 1 2 3 4 5 6 1 2 3 4 5 6 7 8 1 2 3 4 5 6 7 8 1 2 1 2 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 2.000000 0.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 0.000000 2.000000 0.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -21.953389 -13.607948 0.150343 11.938914 12.904644 26.463748 15.078747 41.378656 2.530191 24.516478 -6.950153 14.263033 -6.950153 14.263033 -15.447488 -8.860688 2.813705 7.274920 14.800294 23.787922 41.199360 55.825066 -15.447488 -8.860688 2.813705 7.274920 14.800294 23.787922 41.199360 55.825066 -9.669245 10.585722 -11.875049 13.596737 -11.536840 3.746564 14.293755 23.751867 37.400986 92.979382 -19.036907 -10.956286 1.477629 6.798096 15.096163 23.143694 34.648941 46.282463 -19.036907 -10.956286 1.477629 6.798096 15.096163 23.143694 34.648941 46.282463 -1.584298 18.770045 -1.584298 18.770045 A1.g A1.g A1.g A1.g A1.g A1.g A2.g A2.g B1.g B1.g E1.g:1 E1.g:1 E1.g:2 E1.g:2 E2.g:1 E2.g:1 E2.g:1 E2.g:1 E2.g:1 E2.g:1 E2.g:1 E2.g:1 E2.g:2 E2.g:2 E2.g:2 E2.g:2 E2.g:2 E2.g:2 E2.g:2 E2.g:2 A2.u A2.u B1.u B1.u B2.u B2.u B2.u B2.u B2.u B2.u E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:1 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E1.u:2 E2.u:1 E2.u:1 E2.u:2 E2.u:2 -2.871684 -78.142325 0 GEOMETRY CONVERGED A1.g E1.u E2.g A1.g B1.u B2.u E1.u A2.u E2.g E1.g E2.u A1.g E1.u B1.g E2.g B2.u E1.u E2.g A2.u A1.g A1.g B1.u E1.g B2.u E2.g A2.g E1.u E2.u E1.u B2.u E2.g B1.g A1.g E1.u B2.u E2.g A2.g E1.u E2.g B2.u 1 1 1 2 1 1 2 1 2 1 1 3 3 1 3 2 4 4 2 4 5 2 2 3 5 1 5 2 6 4 6 2 6 7 5 7 2 8 8 6 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 4.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -21.9534 -19.0369 -15.4475 -13.6080 -11.8751 -11.5369 -10.9563 -9.6693 -8.8607 -6.9502 -1.5843 0.1503 1.4776 2.5302 2.8137 3.7466 6.7981 7.2749 10.5857 11.9389 12.9047 13.5968 14.2631 14.2938 14.8003 15.0788 15.0962 18.7701 23.1438 23.7519 23.7880 24.5165 26.4638 34.6490 37.4011 41.1995 41.3787 46.2826 55.8252 92.9796 0.00000000001133 0.00033997258230 0.00235063378511 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.3026 -0.3026 -0.3026 -0.3026 -0.3026 -0.3026 0.3026 0.3026 0.3026 0.3026 0.3026 0.3026 1.3674 1.3674 1.3674 1.3674 1.3674 1.3674 0.6974 0.6974 0.6974 0.6974 0.6974 0.6974 2.9352 2.9352 2.9352 2.9352 2.9352 2.9352 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 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 -21.953 2.00 1 A1.g 93.09 15.44 -4.58 -4.25 3.34 -3.05 1 1 2 2 1 2 S P:y P:y S S S -13.825 -5.593 11.759 12.744 -6.379 10.963 2.00 0.67 0.00 0.00 1.00 0.00 1 1 1 1 7 7 C C C C H H -19.037 2.00 1 E1.u:1 89.81 11.60 -6.50 6.32 -1.77 1 1 2 1 2 S P:x P:x S S -13.825 -5.593 11.759 -6.379 10.963 2.00 0.67 0.00 1.00 0.00 2 1 1 7 7 C C C H H -19.037 2.00 1 E1.u:2 89.81 11.60 -6.50 6.32 -1.77 1 1 2 1 2 S P:x P:x S S -13.825 -5.593 11.759 -6.379 10.963 2.00 0.67 0.00 1.00 0.00 1 2 2 7 7 C C C H H -15.448 2.00 1 E2.g:1 51.04 38.89 9.95 3.41 -2.28 1.62 -1.33 -1.31 1 1 1 1 2 2 2 2 S P:x S P:y P:x S P:y S -13.825 -5.593 -6.379 -5.593 11.759 10.963 11.759 12.744 2.00 0.67 1.00 0.67 0.00 0.00 0.00 0.00 1 2 7 1 2 7 1 1 C C H C C H C C -15.448 2.00 1 E2.g:2 51.04 38.89 9.95 3.41 -2.28 1.62 -1.33 -1.31 1 1 1 1 2 2 2 2 S P:x S P:x P:x S P:x S -13.825 -5.593 -6.379 -5.593 11.759 10.963 11.759 12.744 2.00 0.67 1.00 0.67 0.00 0.00 0.00 0.00 2 1 7 2 1 7 2 2 C C H C C H C C -13.608 2.00 2 A1.g 71.56 20.60 6.73 1.41 -1.04 1 1 1 2 2 P:y S S S P:y -5.593 -6.379 -13.825 12.744 11.759 0.67 1.00 2.00 0.00 0.00 1 7 1 1 1 C H C C C -11.875 2.00 1 B1.u 94.32 5.68 1 2 P:x P:x -5.593 11.759 0.67 0.00 1 1 C C -11.537 2.00 1 B2.u 37.85 33.22 23.97 8.62 -3.42 1 1 1 2 2 S S P:y S S -13.825 -6.379 -5.593 10.963 12.744 2.00 1.00 0.67 0.00 0.00 1 7 1 7 1 C H C H C -10.956 2.00 2 E1.u:1 71.59 21.74 3.29 2.79 1 1 2 2 P:x S S P:x -5.593 -6.379 10.963 11.759 0.67 1.00 0.00 0.00 2 7 7 1 C H H C -10.956 2.00 2 E1.u:2 71.59 21.74 3.29 2.79 1 1 2 2 P:y S S P:x -5.593 -6.379 10.963 11.759 0.67 1.00 0.00 0.00 1 7 7 2 C H H C -9.669 2.00 1 A2.u 104.97 -4.97 1 2 P:z P:z -5.593 11.759 0.67 0.00 1 1 C C -8.861 2.00 2 E2.g:1 35.78 28.23 27.22 4.51 3.74 1 1 1 2 2 P:y P:x S S P:x -5.593 -5.593 -6.379 10.963 11.759 0.67 0.67 1.00 0.00 0.00 1 2 7 7 2 C C H H C -8.861 2.00 2 E2.g:2 35.78 28.23 27.22 4.51 3.74 1 1 1 2 2 P:x P:x S S P:x -5.593 -5.593 -6.379 10.963 11.759 0.67 0.67 1.00 0.00 0.00 2 1 7 7 1 C C H H C -6.950 2.00 1 E1.g:1 100.03 -0.03 1 2 P:z P:z -5.593 11.759 0.67 0.00 1 1 C C -6.950 2.00 1 E1.g:2 100.03 -0.03 1 2 P:z P:z -5.593 11.759 0.67 0.00 2 2 C C -1.584 0.00 1 E2.u:1 108.40 -8.40 1 2 P:z P:z -5.593 11.759 0.67 0.00 2 2 C C -1.584 0.00 1 E2.u:2 108.40 -8.40 1 2 P:z P:z -5.593 11.759 0.67 0.00 1 1 C C 0.150 0.00 3 A1.g 90.69 29.86 -20.52 8.04 -7.47 1 2 2 1 2 S S S P:y P:y -6.379 10.963 12.744 -5.593 11.759 1.00 0.00 0.00 0.67 0.00 7 7 1 1 1 H H C C C 1.478 0.00 3 E1.u:1 88.95 31.97 -19.78 -11.88 8.53 1.49 1 2 2 2 1 1 S S P:x S P:x S -6.379 10.963 11.759 12.744 -5.593 -13.825 1.00 0.00 0.00 0.00 0.67 2.00 7 7 2 2 2 2 H H C C C C 1.478 0.00 3 E1.u:2 88.95 31.97 -19.78 -11.88 8.53 1.49 1 2 2 2 1 1 S S P:y S P:y S -6.379 10.963 11.759 12.744 -5.593 -13.825 1.00 0.00 0.00 0.00 0.67 2.00 7 7 1 1 1 1 H H C C C C 2.530 0.00 1 B1.g 121.14 -21.14 1 2 P:z P:z -5.593 11.759 0.67 0.00 1 1 C C 2.814 0.00 3 E2.g:1 61.58 33.20 -26.92 19.82 16.67 -6.99 3.64 1 1 2 2 1 2 2 S S S S P:x P:y P:x -6.379 -13.825 12.744 10.963 -5.593 11.759 11.759 1.00 2.00 0.00 0.00 0.67 0.00 0.00 7 1 1 7 2 1 2 H C C H C C C 2.814 0.00 3 E2.g:2 61.58 33.20 -26.92 19.82 16.67 -6.99 3.64 1 1 2 2 1 2 2 S S S S P:x P:x P:x -6.379 -13.825 12.744 10.963 -5.593 11.759 11.759 1.00 2.00 0.00 0.00 0.67 0.00 0.00 7 2 2 7 1 2 1 H C C H C C C 3.747 0.00 2 B2.u 90.98 35.13 -18.25 -15.42 3.92 3.63 1 1 2 2 1 2 S S S P:y P:y S -6.379 -13.825 12.744 11.759 -5.593 10.963 1.00 2.00 0.00 0.00 0.67 0.00 7 1 1 1 1 7 H C C C C H