AMS 2023.104 r115785 2023-10-06 2024-04-28T18:36:04.000 SINGLE POINT DFT TZP TZP 18.010564 AuxInfo=1/0/N:1/rA:3OHH/rB:s1;s1;/rC:;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 147.20626835 159.21804054 Water Oxygen TZP Hydrogen TZP DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) System GeometryFile opt.xyz Charge 0 End Task SinglePoint Engine ADF basis type TZP core none end XC LibXC CAM-B3LYP End Solvation Solv name=water End EndEngine C(2V) 0 18.010564 AuxInfo=1/0/N:1/rA:3OHH/rB:s1;s1;/rC:;;; 19.98912600 0.69980000 20.80061412 1 2 3 O H H -0.24995106 0.12497553 0.12497553 -0.79924399 0.39962200 0.39962200 -0.80258411 0.40129206 0.40129206 -6.480857 16.305718 -10.391377 -20.594394 -0.332414 0.000000 -21.493321 1 2 3 O H H -0.70143974 0.35071987 0.35071987 0.00000000 0.00000000 -0.92038300 0.920383 -1.95240896 0.00000000 0.00000000 2.13912686 -0.00000000 -0.18671790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1 2 1 2 3 4 5 1 2 3 4 5 6 7 8 9 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -523.283452 -29.926983 -13.052750 0.943664 8.525227 10.544330 15.013480 26.031472 36.857497 51.983051 52.935605 64.458593 137.831440 439.508927 3518.235473 17.677205 47.341693 -10.889751 12.277160 20.578604 47.485064 111.662511 -16.362075 2.857271 8.698353 16.197034 31.350647 35.954672 72.287808 76.959289 157.245729 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 B2 -0.78986462 -21.493321 0 A1 A1 B2 A1 B1 A1 B2 A1 B2 A1 B1 A1 B2 A2 B1 A1 B2 B2 A1 A2 B1 A1 A1 A1 B2 B2 B1 A1 B2 A1 A1 1 2 1 3 1 4 2 5 3 6 2 7 4 1 3 8 5 6 9 2 4 10 11 12 7 8 5 13 9 14 15 2.00 2.00 2.00 2.00 2.00 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 -523.2832 -29.9270 -16.3621 -13.0527 -10.8897 0.9437 2.8573 8.5252 8.6983 10.5443 12.2772 15.0135 16.1970 17.6772 20.5786 26.0315 31.3506 35.9547 36.8575 47.3417 47.4850 51.9830 52.9356 64.4586 72.2878 76.9592 111.6625 137.8314 157.2456 439.5087 3518.2336