%chk=XXXX.chk # opt b3lyp/3-21g* empiricaldispersion=gd3bj scf=xqc Title Card Required 0 1 C 0.78632217 9.22789082 0.00000000 C -0.43288656 8.57015203 0.00000000 C 0.68671582 10.63276957 0.00000000 C -0.61134941 11.11206597 0.00000000 S -1.74227512 9.75635327 0.00000000 O 1.77009285 11.45799687 0.00000000 O 1.97557799 8.56360583 0.00000000 C 3.07804350 10.87618994 0.00000000 H 3.58422936 11.27202280 0.88588000 H 3.58422936 11.27202280 -0.88588000 C 3.18768877 9.32396047 0.00000000 H 3.74503686 9.00388354 0.88594200 H 3.74503686 9.00388354 -0.88594200 C 1.33762715 1.36480595 0.00000000 C 0.11815154 0.70549865 0.00000000 C 1.23879266 2.76802766 0.00000000 C -0.06095932 3.24993342 0.00000000 S -1.19188372 1.89182994 0.00000000 O 2.32256598 3.59332186 0.00000000 O 2.52643802 0.69950433 0.00000000 C 3.62953342 3.01129759 0.00000000 H 4.13629526 3.40663655 0.88596600 H 4.13629526 3.40663655 -0.88596600 C 3.73884295 1.45899544 0.00000000 H 4.29607202 1.13865755 0.88596900 H 4.29607202 1.13865755 -0.88596900 C -1.79202657 5.09641754 0.00000000 C -0.49251999 4.61415172 0.00000000 C -1.88997855 6.50006305 0.00000000 C -0.67054253 7.15820573 0.00000000 S 0.63884802 5.97166179 0.00000000 O -3.07834946 7.16588072 0.00000000 O -2.87645278 4.27175620 0.00000000 C -4.29134017 6.40702317 0.00000000 H -4.84827529 6.72780072 0.88596700 H -4.84827529 6.72780072 -0.88596700 C -4.18291383 4.85465004 0.00000000 H -4.69004648 4.45973817 -0.88596300 H -4.69004648 4.45973817 0.88596300 C 1.88997855 -6.50006305 0.00000000 C 0.67054253 -7.15820573 0.00000000 C 1.79202657 -5.09641754 0.00000000 C 0.49251999 -4.61415172 0.00000000 S -0.63884802 -5.97166179 0.00000000 O 2.87645278 -4.27175620 0.00000000 O 3.07834946 -7.16588072 0.00000000 C 4.18291383 -4.85465004 0.00000000 H 4.69004648 -4.45973817 0.88596300 H 4.69004648 -4.45973817 -0.88596300 C 4.29134017 -6.40702317 0.00000000 H 4.84827529 -6.72780072 0.88596700 H 4.84827529 -6.72780072 -0.88596700 C -1.23879266 -2.76802766 0.00000000 C 0.06095932 -3.24993342 0.00000000 C -1.33762715 -1.36480595 0.00000000 C -0.11815154 -0.70549865 0.00000000 S 1.19188372 -1.89182994 0.00000000 O -2.52643802 -0.69950433 0.00000000 O -2.32256598 -3.59332186 0.00000000 C -3.73884295 -1.45899544 0.00000000 H -4.29607202 -1.13865755 0.88596900 H -4.29607202 -1.13865755 -0.88596900 C -3.62953342 -3.01129759 0.00000000 H -4.13629526 -3.40663655 0.88596600 H -4.13629526 -3.40663655 -0.88596600 C -0.68671582 -10.63276957 0.00000000 C 0.61134941 -11.11206597 0.00000000 C -0.78632217 -9.22789082 0.00000000 C 0.43288656 -8.57015203 0.00000000 S 1.74227512 -9.75635327 0.00000000 O -1.97557799 -8.56360583 0.00000000 O -1.77009285 -11.45799687 0.00000000 C -3.18768877 -9.32396047 0.00000000 H -3.74503686 -9.00388354 0.88594200 H -3.74503686 -9.00388354 -0.88594200 C -3.07804350 -10.87618994 0.00000000 H -3.58422936 -11.27202280 -0.88588000 H -3.58422936 -11.27202280 0.88588000 H 0.88737711 -12.14584966 0.00000000 H -0.88737711 12.14584966 0.00000000 Al 2.86187432 5.720547560 -3.28504650 Cl 1.54306737 3.993873170 -3.19924009 Cl 4.18466687 5.677450260 -1.54363407 Cl 4.05966034 5.641459610 -5.06582643 Cl 1.69908757 7.550433690 -3.22479114 Al 2.86187432 -2.16237244 -3.28504650 Cl 1.54306737 -3.88904683 -3.19924009 Cl 4.18466687 -2.20546974 -1.54363407 Cl 4.05966034 -2.24146039 -5.06582643 Cl 1.69908757 -0.33248631 -3.22479114 Al -2.86187432 -6.08543577 3.28504650 Cl -1.54306737 -7.81211016 3.19924009 Cl -4.18466687 -6.12853307 1.54363407 Cl -4.05966034 -6.16452372 5.06582643 Cl -1.69908757 -4.25554964 3.22479114 Al -2.86187432 1.797484230 3.28504650 Cl -1.54306737 0.070809840 3.19924009 Cl -4.18466687 1.754386930 1.54363407 Cl -4.05966034 1.718396280 5.06582643 Cl -1.69908757 3.627370360 3.22479114 --Link1-- %chk=XXXX.chk # opt(readfc,loose) b3lyp/3-21+g* geom=allcheck empiricaldispersion=gd3bj iop(6/42=5,6/41=5) pop=mk SCF(XQC,intrep,noincfock,novaracc) --Link1-- %chk=XXXX.chk # opt(readfc,loose) b3lyp/6-31+g(d) geom=allcheck empiricaldispersion=gd3bj iop(6/42=5,6/41=5) pop=mk SCF(XQC,intrep,noincfock,novaracc) --Link1-- %chk=XXXX.chk # opt(readfc) b3lyp/6-31+g(d) geom=allcheck empiricaldispersion=gd3bj iop(6/42=5,6/41=5) pop=mk SCF(XQC,intrep,noincfock,novaracc)