%nprocshared=20 %mem=84600MB %NoSave %Chk=/var/tmp/pbs.2619224.pbs/chk.chk %rwf=/var/tmp/pbs.2619224.pbs/rwf # opt(cartesian) freq wb97xd scrf=(cpcm,solvent=water) pop=always def2tzvpp Title Card Required 0 1 Al -0.97601700 2.72114800 -0.57072400 Cl -3.88431300 -1.77169500 -0.43273800 Cl -2.21287500 1.13605500 -1.41261900 Cl 0.32601900 1.30166800 1.61548700 C 1.88404800 1.81122900 1.50898900 N 2.97935600 2.17668000 1.45797700 C 1.70714700 -1.90215100 0.94315000 C 2.55458500 -1.12277600 0.15365300 C 2.10174200 -0.61311100 -1.06522800 C 0.80439500 -0.89129400 -1.49805700 C -0.04145100 -1.67569200 -0.71107500 C 0.40811300 -2.17728700 0.51118200 H 2.05944100 -2.29220900 1.90072400 H 3.56863400 -0.90127700 0.49362900 H 2.76083700 0.00582400 -1.67796900 H 0.45172700 -0.49638700 -2.45376000 H -1.05776800 -1.89311500 -1.04694900 H -0.25850500 -2.78305400 1.12918700 Al -3.80364300 0.24140500 0.20125800 Cl -2.75208600 0.61704000 2.01008700 Cl -5.51573500 1.42452900 -0.13750700 Cl 0.81923200 2.98867100 -1.57441300 Cl -1.92288200 4.09580200 0.65571500