%nprocshared=20 %mem=84600MB %NoSave %Chk=/var/tmp/pbs.2587571.pbs/chk.chk %rwf=/var/tmp/pbs.2587571.pbs/rwf # IRC=(calcfc,recalc=5,maxcycle=40,maxpoints=120,tight,cartesian,lqa,stepsize=10) pop(always) wb97xd scrf=(cpcm,solvent=water) def2tzvpp Title Card Required 0 1 Al 2.04329380 0.15974632 0.13042266 Cl 3.44149176 0.33380039 -1.44455543 Cl 2.63439874 -1.10119025 1.71320967 Cl 1.07246727 1.94974910 0.68760582 Cl 0.36016394 -1.03997070 -1.05038383 C -1.08987539 -0.92043764 0.12381452 N -1.13210695 -1.07693542 1.28274338 C -3.59446848 -1.13470865 -0.57401319 C -2.44088306 -0.46293218 -1.08675430 C -2.29486962 0.93838147 -0.83824394 C -3.10292305 1.55551813 0.08617208 C -4.10811699 0.81974817 0.70171120 C -4.38277286 -0.51117858 0.34502511 H -3.78006256 -2.15577300 -0.87488165 H -2.01900449 -0.85866009 -2.00081989 H -1.49687063 1.47879780 -1.32878463 H -2.95695260 2.59548039 0.33727114 H -4.72471575 1.29699371 1.45205775 H -5.22187708 -1.02194253 0.79429418