AMS Zn 2023.104 r115785 2023-10-06 2024-04-26T18:35:21.000 SINGLE POINT DFT TZP 42.009222 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:1.1,2.1,3.2/rA:3N2N1N1/rB:s1;s1;/rC:;;; VWN Restricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 32.60000 2.53000 1 3 204.97100715 252.13782902 Methanol Nitrogen TZP DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) system Atoms N 0.0000000000 -0.0000000000 0.0000000000 N -0.0000000000 0.0000000000 1.1938528328 N 0.0000000000 -0.0000000000 -1.1938528328 End Charge -1.0 End task SinglePoint Engine ADF basis core none type TZP End solvation solv name=methanol End title Zn xc libxc CAM-B3LYP End EndEngine D(LIN) -1 42.009222 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:1.1,2.1,3.2/rA:3N2N1N1/rB:s1;s1;/rC:;;; 14.36673900 0.44823600 14.88446403 1 2 3 N N N 0.06035964 -0.53017982 -0.53017982 0.53027449 -0.76513724 -0.76513724 0.72725103 -0.86362551 -0.86362551 -22.129533 28.045905 -0.980504 -41.680561 -2.899320 0.000000 -39.644014 1 2 3 N N N 0.14447739 -0.57223870 -0.57223870 0.00000000 0.00000000 0.00000000 0.000000 4.39559151 0.00000000 0.00000000 4.39559151 0.00000000 -8.79118303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1 2 3 4 5 6 7 8 9 10 11 12 1 2 3 4 5 1 2 3 4 5 1 2 3 4 5 6 7 1 2 3 4 5 6 7 1 2 1 2 1 1 2.00000000 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 2.00000000 2.00000000 2.00000000 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 2.00000000 0.00000000 0.00000000 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 0.00000000 0.00000000 0.00000000 0.00000000 -395.201711 -391.156096 -31.185058 -13.784224 7.799014 9.603938 17.780395 39.476188 56.718039 96.473075 167.426740 193.810172 271.995241 1742.225191 1948.695446 -391.157383 -26.451160 -12.248849 5.987856 14.661954 27.455980 38.375855 67.059945 119.540445 196.514902 250.576461 1896.460840 -7.242035 12.739179 35.800158 78.098016 115.921634 -7.242035 12.739179 35.800158 78.098016 115.921634 -14.091569 2.906017 9.391674 18.623350 56.101562 91.326670 120.857450 -14.091569 2.906017 9.391674 18.623350 56.101562 91.326670 120.857450 30.345505 52.444470 30.345505 52.444470 40.024521 40.024521 SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.g SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u SIGMA.u PI.g:x PI.g:x PI.g:x PI.g:x PI.g:x PI.g:y PI.g:y PI.g:y PI.g:y PI.g:y PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:x PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y PI.u:y DELTA.g:x2-y2 DELTA.g:x2-y2 DELTA.g:xy DELTA.g:xy DELTA.u:x2-y2 DELTA.u:xy -1.45688995 -39.644014 -1 SIGMA.g SIGMA.u SIGMA.g SIGMA.g SIGMA.u PI.u SIGMA.g SIGMA.u PI.g PI.u SIGMA.u SIGMA.g PI.u SIGMA.g PI.g SIGMA.u SIGMA.g PI.u SIGMA.u DELTA.g PI.g SIGMA.u SIGMA.g DELTA.u DELTA.g PI.u SIGMA.g SIGMA.u PI.g PI.u SIGMA.g PI.g SIGMA.u PI.u SIGMA.g SIGMA.g SIGMA.u SIGMA.u SIGMA.g SIGMA.g SIGMA.u SIGMA.g 1 1 2 3 2 1 4 3 1 2 4 5 3 6 2 5 7 4 6 1 3 7 8 1 2 5 9 8 4 6 10 5 9 7 11 12 10 11 13 14 12 15 2.00 2.00 2.00 2.00 2.00 4.00 2.00 2.00 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 0.00 0.00 0.00 -395.2015 -391.1572 -391.1559 -31.1850 -26.4511 -14.0916 -13.7842 -12.2488 -7.2420 2.9060 5.9879 7.7990 9.3917 9.6039 12.7392 14.6619 17.7804 18.6233 27.4560 30.3455 35.8001 38.3758 39.4762 40.0245 52.4444 56.1015 56.7180 67.0599 78.0980 91.3266 96.4730 115.9216 119.5404 120.8574 167.4267 193.8101 196.5148 250.5763 271.9951 1742.2243 1896.4598 1948.6944