start 4-6-0.1.nw echo memory 10000 mb print low geometry noautoz noautosym C 6.61589 1.43092 0.00000 C 7.18822 0.16814 0.00000 C 5.20943 1.43087 0.00000 C 4.63712 0.16803 0.00000 S 5.91265 -1.05540 0.00000 O 4.46209 2.57007 0.00000 O 7.36324 2.57003 0.00000 C 5.13453 3.83266 0.00000 H 4.77588 4.36611 0.88597 H 4.77588 4.36611 -0.88597 C 6.69077 3.83284 0.00000 H 7.04944 4.36625 0.88598 H 7.04944 4.36625 -0.88598 C 2.67432 -1.42970 0.00000 C 3.24650 -0.16680 0.00000 C 1.26790 -1.42999 0.00000 C 0.69532 -0.16725 0.00000 S 1.97071 1.05649 0.00000 O 0.52068 -2.56926 0.00000 O 3.42180 -2.56874 0.00000 C 1.19331 -3.83190 0.00000 H 0.83478 -4.36542 0.88597 H 0.83478 -4.36542 -0.88597 C 2.74955 -3.83149 0.00000 H 3.10834 -4.36483 -0.88597 H 3.10834 -4.36483 0.88597 C 14.50055 1.42905 0.00000 C 15.07125 0.16628 0.00000 C 13.09357 1.43017 0.00000 C 12.52090 0.16784 0.00000 S 13.79536 -1.05626 0.00000 O 12.34725 2.57004 0.00000 O 15.24855 2.56753 0.00000 C 13.02077 3.83208 0.00000 H 12.66259 4.36583 0.88597 H 12.66259 4.36583 -0.88597 C 14.57699 3.83105 0.00000 H 14.93618 4.36404 0.88598 H 14.93618 4.36404 -0.88598 C 10.55765 -1.42936 0.00000 C 11.12980 -0.16668 0.00000 C 9.15107 -1.42949 0.00000 C 8.57891 -0.16665 0.00000 S 9.85436 1.05681 0.00000 O 8.40373 -2.56867 0.00000 O 11.30485 -2.56840 0.00000 C 9.07621 -3.83142 0.00000 H 8.71762 -4.36488 0.88597 H 8.71762 -4.36488 -0.88597 C 10.63243 -3.83123 0.00000 H 10.99125 -4.36449 0.88597 H 10.99125 -4.36449 -0.88597 C 22.40107 1.41626 0.00000 C 22.93294 0.15534 0.00000 C 20.98207 1.42291 0.00000 C 20.40709 0.16404 0.00000 S 21.68260 -1.05565 0.00000 O 20.23893 2.56448 0.00000 O 23.14943 2.55529 0.00000 C 20.91770 3.82390 0.00000 H 20.56110 4.35903 0.88578 H 20.56110 4.35903 -0.88578 C 22.47430 3.81795 0.00000 H 22.83218 4.35296 0.88553 H 22.83218 4.35296 -0.88553 H 23.97763 -0.12013 0.00000 C 18.44149 -1.43228 0.00000 C 19.01107 -0.17121 0.00000 C 17.03314 -1.43280 0.00000 C 16.46285 -0.17028 0.00000 S 17.73828 1.05230 0.00000 O 16.28659 -2.57230 0.00000 O 19.18842 -2.57104 0.00000 C 16.95973 -3.83500 0.00000 H 16.60125 -4.36849 0.88595 H 16.60125 -4.36849 -0.88595 C 18.51589 -3.83474 0.00000 H 18.87511 -4.36755 -0.88588 H 18.87511 -4.36755 0.88588 C -17.03314 1.43280 0.00000 C -16.46285 0.17028 0.00000 C -18.44149 1.43228 0.00000 C -19.01107 0.17121 0.00000 S -17.73828 -1.05230 0.00000 O -19.18842 2.57104 0.00000 O -16.28659 2.57230 0.00000 C -18.51589 3.83474 0.00000 H -18.87511 4.36755 0.88588 H -18.87511 4.36755 -0.88588 C -16.95973 3.83500 0.00000 H -16.60125 4.36849 0.88595 H -16.60125 4.36849 -0.88595 C -20.98207 -1.42291 0.00000 C -20.40709 -0.16404 0.00000 C -22.40107 -1.41626 0.00000 C -22.93294 -0.15534 0.00000 H -23.97763 0.12013 0.00000 S -21.68260 1.05565 0.00000 O -23.14943 -2.55529 0.00000 O -20.23893 -2.56448 0.00000 C -22.47430 -3.81795 0.00000 H -22.83218 -4.35296 0.88553 H -22.83218 -4.35296 -0.88553 C -20.91770 -3.82390 0.00000 H -20.56110 -4.35903 0.88578 H -20.56110 -4.35903 -0.88578 C -9.15107 1.42949 0.00000 C -8.57891 0.16665 0.00000 C -10.55765 1.42936 0.00000 C -11.12980 0.16668 0.00000 S -9.85436 -1.05681 0.00000 O -11.30485 2.56840 0.00000 O -8.40373 2.56867 0.00000 C -10.63243 3.83123 0.00000 H -10.99125 4.36449 0.88597 H -10.99125 4.36449 -0.88597 C -9.07621 3.83142 0.00000 H -8.71762 4.36488 0.88597 H -8.71762 4.36488 -0.88597 C -13.09357 -1.43017 0.00000 C -12.52090 -0.16784 0.00000 C -14.50055 -1.42905 0.00000 C -15.07125 -0.16628 0.00000 S -13.79536 1.05626 0.00000 O -15.24855 -2.56753 0.00000 O -12.34725 -2.57004 0.00000 C -14.57699 -3.83105 0.00000 H -14.93618 -4.36404 0.88598 H -14.93618 -4.36404 -0.88598 C -13.02077 -3.83208 0.00000 H -12.66259 -4.36583 -0.88597 H -12.66259 -4.36583 0.88597 C -1.26790 1.42999 0.00000 C -0.69532 0.16725 0.00000 C -2.67432 1.42970 0.00000 C -3.24650 0.16680 0.00000 S -1.97071 -1.05649 0.00000 O -3.42180 2.56874 0.00000 O -0.52068 2.56926 0.00000 C -2.74955 3.83149 0.00000 H -3.10834 4.36483 0.88597 H -3.10834 4.36483 -0.88597 C -1.19331 3.83190 0.00000 H -0.83478 4.36542 0.88597 H -0.83478 4.36542 -0.88597 C -5.20943 -1.43087 0.00000 C -4.63712 -0.16803 0.00000 C -6.61589 -1.43092 0.00000 C -7.18822 -0.16814 0.00000 S -5.91265 1.05540 0.00000 O -7.36324 -2.57003 0.00000 O -4.46209 -2.57007 0.00000 C -6.69077 -3.83284 0.00000 H -7.04944 -4.36625 0.88598 H -7.04944 -4.36625 -0.88598 C -5.13453 -3.83266 0.00000 H -4.77588 -4.36611 0.88597 H -4.77588 -4.36611 -0.88597 Al 1.98071 2.399297415 3.587159 Cl 3.690788385 1.119022111 3.213966 Cl 2.071099169 4.093359544 2.220708 Cl 1.956720179 3.076700412 5.618763 Cl 0.145188231 1.286517472 3.152368 Al 1.97071 2.399297415 -3.587159 Cl 3.690788385 1.119022111 -3.213966 Cl 2.071099169 4.093359544 -2.220708 Cl 1.956720179 3.076700412 -5.618763 Cl 0.145188231 1.286517472 -3.152368 end basis "ao basis" * library 3-21G* end dft mult 1 XC b3lyp disp vdw 4 convergence nodamping nodiis nolevelshifting cgmin iterations 500 end driver maxiter 500 end task dft optimize basis "ao basis" * library 6-31G* end dft mult 1 XC b3lyp disp vdw 4 convergence nodamping nodiis nolevelshifting cgmin iterations 500 end driver maxiter 500 end task dft optimize basis "ao basis" * library 6-31G* end dft mult 1 XC b3lyp disp vdw 4 iterations 500 end qmd nstep_nucl 200 dt_nucl 20.670687 com_step 10 print_xyz 2 thermostat svr 10335.34333 targ_temp 298.15 end task dft qmd basis "ao basis" * library 6-31G* end dft mult 1 XC b3lyp disp vdw 4 convergence nodamping nodiis nolevelshifting cgmin iterations 500 end driver maxiter 500 end task dft optimize