memory 98 GB molecule { 0 1 Au 0.00000 0.00000 0.00000 C 2.11335 0.00000 0.00000 N 2.84063 1.13373 0.00000 N 2.76048 -1.18300 -0.15325 H 3.76411 -1.22343 -0.35201 C 4.27369 1.23872 -0.42188 H 4.51298 2.31226 -0.32452 C 2.15119 2.41449 0.35153 H 1.14662 2.11084 0.69863 C 5.26587 0.48698 0.49635 H 5.42607 -0.57023 0.20650 H 6.25513 0.97126 0.42571 H 4.94240 0.51334 1.55171 C 4.44572 0.86864 -1.90801 H 3.85338 1.54261 -2.55380 H 5.50838 0.95566 -2.19655 H 4.12501 -0.16721 -2.12819 C 2.84921 3.12524 1.52052 H 3.83630 3.54014 1.24198 H 2.21657 3.96995 1.84566 H 2.98041 2.44397 2.37967 C 1.97712 3.32119 -0.87204 H 1.35841 4.19273 -0.58869 H 2.94330 3.70008 -1.25682 H 1.46012 2.77546 -1.68303 -- 0 1 C 1.17646 -1.52498 -3.35159 C 0.06851 -2.36665 -3.05833 C 0.91459 -0.18050 -3.71305 C -1.24721 -1.86999 -3.13290 H 0.23026 -3.42418 -2.82610 C -0.41339 0.29373 -3.82596 H 1.74932 0.49719 -3.93646 C -1.50992 -0.53870 -3.52860 H -2.54122 -0.18422 -3.63804 C -2.41899 -2.81703 -2.92661 C -0.61426 1.69695 -4.36501 F -3.47948 -2.18779 -2.36944 F -2.10442 -3.85623 -2.13480 F -2.84766 -3.32483 -4.09807 F -1.91437 2.05780 -4.40288 F -0.13025 1.82462 -5.61109 F 0.02687 2.62204 -3.61070 -- 1 1 C -2.48870 1.51364 -0.40119 C -2.08980 0.18211 0.01712 C -2.95458 -0.81374 0.44406 C -3.57856 1.78485 -1.41606 H -4.31923 0.96442 -1.42314 H -3.10789 1.78780 -2.41815 C -4.29762 3.13766 -1.15465 C -4.58338 3.09824 0.36836 H -5.37529 2.36080 0.58951 H -4.91526 4.07312 0.76717 N -3.36811 2.58296 1.07286 H -3.61804 1.90379 1.80787 H -1.66876 2.24240 -0.42815 C -2.44485 -2.21331 0.70698 H -3.16880 -2.97291 0.35701 H -1.46646 -2.38612 0.22438 H -2.31355 -2.36969 1.79693 C -4.42772 -0.65247 0.78202 H -4.82274 0.36853 0.64528 H -5.02426 -1.32752 0.13791 H -4.62301 -0.97048 1.82395 S -2.16545 3.61747 1.89818 O -2.06905 3.00607 3.21386 O -1.00457 3.72386 1.02893 C -2.93061 5.23711 2.01187 H -3.07520 5.64740 0.99663 H -3.86911 5.16815 2.58345 H -2.19682 5.84425 2.56607 C 2.09069 -2.44990 -0.13374 C 2.27803 -3.31864 -1.21278 C 1.29568 -2.81799 1.00001 C 1.65979 -4.62089 -1.19537 C 0.66382 -4.05943 1.01824 H 1.20343 -2.11981 1.84017 C 0.81913 -4.98203 -0.07478 H 0.04840 -4.35541 1.87693 C 3.11808 -2.85950 -2.36245 C 4.51544 -3.23184 -2.38970 C 2.58687 -2.02613 -3.36932 C 5.36159 -2.75902 -3.46465 C 3.44004 -1.58516 -4.44493 C 4.78408 -1.94525 -4.49771 H 3.00742 -0.97948 -5.24995 H 5.41705 -1.61368 -5.32978 H 6.40102 -3.01177 -3.48932 H 4.92152 -3.85352 -1.61930 H 1.82017 -5.30941 -1.99857 H 0.31730 -5.92692 -0.05898 H -3.72125 4.01231 -1.37303 H -5.19060 3.15752 -1.74379 symmetry c1 no_reorient no_com } set globals { scf_type df guess auto freeze_core true minao_basis def2-svp guess_mix true } basis { assign Au lanl2dz assign C 6-31G assign H 6-31G assign N 6-31G assign F 6-31G assign S 6-31G assign O 6-31G } energy('fisapt0')