%nproc=8 %mem=18200MB #p nosymm scrf=(pcm,solvent=thf) ub3lyp/gen pseudo=(read) opt freq title 0 2 P -3.88212200 -1.49900200 0.52639300 Pd -1.84966400 -0.61754700 -0.12268800 P -2.40933800 1.41788100 -1.08241500 Br 0.60062500 -0.31342300 -0.49016500 C -1.68798227 2.92586883 -0.36267989 H -0.70208042 3.07074228 -0.75243522 H -2.29817464 3.76814588 -0.61394598 H -1.63959819 2.82528221 0.70148237 C -4.13328685 1.98692140 -1.21123029 H -4.70483276 1.27097803 -1.76409589 H -4.54786250 2.09367203 -0.23060226 H -4.16069523 2.93065975 -1.71472478 C -4.95818093 -0.47381320 1.57686199 H -5.46429921 0.24867505 0.97125896 H -5.67800108 -1.09676886 2.06541617 H -4.36487025 0.02937487 2.31149401 C -5.10206371 -1.93761649 -0.75101044 H -4.62093258 -2.49524657 -1.52719440 H -5.87818971 -2.53075468 -0.31430054 H -5.52428703 -1.04471484 -1.16253700 C -3.94788790 -3.03631404 1.49837373 H -4.96796094 -3.28325292 1.70663363 H -3.49531738 -3.83001842 0.94149557 H -3.41904991 -2.89947471 2.41843100 C -1.91900676 1.68150354 -2.81518112 H -2.53692806 2.43951563 -3.24933654 H -0.89537825 1.99077314 -2.85308888 H -2.03644242 0.76920861 -3.36183167 -C -F -H -P -Br 0 6-31+G(d,p) **** Pd 0 SDD **** Pd 0 SDD