!B97-3C PAL16(4x4) CPCM(acetonitrile) !Freq %maxcore 14000 %geom Constraints { B 113 132 C } { B 132 133 C } end Calc_Hess true Hybrid_Hess {114 116 132 134 135 138} end end * XYZ 2 1 P 3.722119 0.423112 1.190183 C 2.663124 0.915411 -0.226145 C 5.138496 -0.501706 0.487309 C 4.453388 1.960072 1.799220 C 1.750854 1.995571 -0.101402 C 2.746092 0.212531 -1.420485 C 4.916670 -1.778029 -0.026892 C 6.440848 -0.046711 0.594876 C 5.121272 2.767489 0.893088 C 4.433880 2.303418 3.144828 C 1.534179 2.783637 1.128364 C 1.048441 2.329498 -1.236361 C 1.961960 0.525552 -2.532519 H 3.448492 -0.597838 -1.517382 C 5.942808 -2.575540 -0.516351 H 3.909371 -2.159727 -0.033414 C 7.511802 -0.818756 0.161909 H 6.654045 0.906725 1.051796 C 5.863267 3.853284 1.323382 H 5.082466 2.547421 -0.165494 C 5.119385 3.417942 3.625110 H 3.861928 1.687756 3.820088 C 0.700062 2.363442 2.192493 C 2.072167 4.040341 1.253904 C 1.123164 1.601263 -2.413263 H 2.036215 -0.043409 -3.446973 C 7.252607 -2.062006 -0.425236 C 5.903416 4.129798 2.695936 C 0.546334 3.144019 3.329801 C 1.910159 4.817315 2.391292 C -1.418898 0.753069 3.391706 C -1.594424 1.582142 0.653851 C 1.173540 4.382999 3.462143 H -0.100739 2.809813 4.124724 C -0.836028 0.385889 4.591388 C -2.797132 0.894140 3.316473 C -2.109878 2.867607 0.761552 C -2.037315 0.741399 -0.353850 H 1.050561 4.982017 4.351178 C -1.586545 0.273711 5.762718 H 0.226966 0.199140 4.620922 C -3.599816 0.808444 4.441723 H -3.245480 1.090459 2.360560 C -3.086656 3.314785 -0.113077 H -1.754256 3.532163 1.537463 C -3.012111 1.151445 -1.254641 H -1.614144 -0.250012 -0.450599 C -2.950394 0.610822 5.678945 C -3.535601 2.438091 -1.107957 C -0.260577 3.323897 -2.751659 H -1.345652 3.302231 -2.790359 H 0.149363 4.186358 -3.277015 O 0.168577 3.356008 -1.381599 O 0.263554 2.116808 -3.334425 H 2.604426 6.757586 0.325606 C 3.108880 5.991627 0.912967 H 4.181975 6.151735 0.953097 O 2.580232 5.990161 2.250934 O 2.834972 4.701617 0.343969 O 8.293974 -2.853891 -0.842575 O 6.684442 5.171756 3.141745 O -4.471859 2.906368 -2.002881 O -3.704787 0.738563 6.822532 C 8.099800 4.961812 3.042734 C 5.024550 3.831481 5.095919 C 6.566621 4.704177 0.313735 C 8.903763 -0.318328 0.388272 C 9.125530 -2.348615 -1.897231 H 9.488168 -3.214068 -2.445095 H 8.554019 -1.711550 -2.569847 H 9.975768 -1.794775 -1.507761 C 5.640348 -3.954735 -1.101663 C -3.631821 4.702121 -0.015245 C -3.457021 0.236768 -2.349643 C -5.814381 2.486594 -1.723007 H -6.125959 2.824264 -0.734167 H -6.444542 2.945401 -2.478243 H -5.912625 1.403356 -1.778870 C -0.851939 -0.238255 7.013233 C -5.124713 0.860087 4.296097 C -3.510208 1.996493 7.480256 H -4.176283 2.003669 8.337422 H -2.483460 2.116743 7.818675 H -3.758843 2.823584 6.816989 Au 2.982751 -1.213297 2.671990 Au 0.444345 -0.962736 1.224301 P -0.425034 0.977969 1.893067 H 8.563543 5.746288 3.632808 H 8.372331 3.990015 3.452634 H 8.453333 5.029502 2.016899 C -5.755606 2.039838 5.045333 C -5.545457 0.992638 2.830524 C -5.702798 -0.461018 4.823370 C 0.163387 0.812609 7.480059 C -1.736073 -0.635598 8.198314 C -0.103742 -1.522283 6.620247 H -3.435464 5.265836 -0.926779 H -4.711714 4.700149 0.124852 H -3.181483 5.233853 0.818448 H -4.332961 -0.341179 -2.052127 H -3.724466 0.790239 -3.246019 H -2.671405 -0.472917 -2.596666 C 6.140422 -4.050234 -2.549656 C 6.293534 -5.041298 -0.237355 C 4.140346 -4.237406 -1.138631 C 4.603218 5.302377 5.218694 C 3.979492 3.011053 5.847603 C 6.371302 3.611426 5.796903 H 6.679561 5.728780 0.657173 H 7.562334 4.322125 0.086808 H 6.007477 4.713026 -0.619109 C 2.779599 -2.996595 3.701599 C 2.861927 -3.308481 5.050435 C 2.555816 -4.142958 2.925155 H 2.559338 -5.126997 3.383191 H 2.858796 -4.136318 1.890069 N 3.219457 -2.597006 6.133512 H 2.654320 -4.337446 5.328670 S 3.770494 -0.918555 6.102637 C 3.326904 -3.246832 7.444071 O 4.014503 -0.584338 7.513165 O 2.796047 -0.133126 5.334708 C 5.339759 -1.033529 5.248648 H 5.730120 -0.021463 5.208285 H 5.163876 -1.418895 4.249707 H 5.978367 -1.684570 5.835217 H 2.768212 -2.687926 8.185010 H 4.366634 -3.317878 7.750909 H 2.906872 -4.241937 7.360460 O 0.736291 -2.936355 0.398286 C 0.578197 -4.024522 0.978294 O 0.521964 -5.148533 0.290065 C 0.507277 -4.235722 2.420799 C -1.145535 -4.292565 2.896616 C -0.243057 -5.456701 2.947681 C -0.197037 -3.283578 3.362052 H 0.096956 -5.748608 3.935651 H -0.418336 -6.290394 2.285187 H -0.338950 -2.249506 3.082509 H 0.205748 -3.387498 4.365289 C -2.259821 -4.051205 2.020699 C 0.512916 -5.047819 -1.156499 H 0.458580 -6.070042 -1.506491 H 1.420059 -4.568843 -1.503627 H -0.357570 -4.483640 -1.475626 H 4.526743 5.568427 6.272878 H 5.314154 5.972540 4.750623 H 3.628823 5.462810 4.763080 H 6.268010 3.816043 6.862572 H 6.699722 2.578719 5.683050 H 7.145248 4.263374 5.407607 H 3.896119 3.390780 6.864313 H 2.996249 3.074893 5.386016 H 4.252646 1.963906 5.916631 C -2.770368 -2.749572 1.881782 C -3.781475 -2.491495 0.977259 C -4.314028 -3.521917 0.212147 C -3.839110 -4.820474 0.364700 C -2.824541 -5.088244 1.263199 H -2.380953 -1.943334 2.483977 H -4.155783 -1.484164 0.867467 H -5.103996 -3.315350 -0.496830 H -4.263114 -5.624283 -0.220513 H -2.457906 -6.098044 1.371861 H 9.571872 -1.121098 0.692628 H 9.327439 0.133597 -0.508242 H 8.906167 0.442172 1.164880 H 6.062340 -6.026072 -0.643625 H 7.372459 -4.933316 -0.202460 H 5.908880 -4.999743 0.781613 H 5.834959 -5.005036 -2.976835 H 5.706253 -3.257507 -3.158251 H 7.218721 -3.984742 -2.619905 H 3.975318 -5.222955 -1.569572 H 3.693503 -4.240623 -0.147159 H 3.605997 -3.513864 -1.752816 H 0.727048 0.430535 8.330955 H 0.874106 1.061393 6.696935 H -0.331689 1.731104 7.790494 H 0.453621 -1.893164 7.478194 H -0.810434 -2.294069 6.319222 H 0.603367 -1.372669 5.814250 H -1.104338 -1.132146 8.934632 H -2.202879 0.206425 8.694036 H -2.514289 -1.334612 7.902282 H -6.786446 -0.464571 4.706536 H -5.300963 -1.305126 4.263048 H -5.474090 -0.604915 5.874841 H -6.811177 2.108997 4.783955 H -5.690836 1.924744 6.119935 H -5.281584 2.980058 4.765816 H -6.632124 0.975383 2.774729 H -5.209802 1.930206 2.389126 H -5.175735 0.173047 2.218538 *