!B97-3C PAL16(4x4) Opt CPCM(acetonitrile) !Freq %maxcore 14000 %geom Constraints { B 111 139 C } { B 135 139 C } end Calc_Hess true Hybrid_Hess {114 116 132 134 135 138} end end * XYZ 2 1 P 3.651875 0.643576 1.182783 C 2.719831 1.223624 -0.284905 C 4.992167 -0.416896 0.538950 C 4.515102 2.105917 1.802564 C 1.827843 2.315130 -0.140915 C 2.896257 0.630047 -1.526899 C 4.664003 -1.624399 -0.072874 C 6.323515 -0.124331 0.772805 C 5.244459 2.876034 0.912035 C 4.516796 2.424335 3.153808 C 1.543293 2.970759 1.146663 C 1.226493 2.770537 -1.290145 C 2.217154 1.067796 -2.666674 H 3.593733 -0.182298 -1.640112 C 5.627219 -2.504558 -0.549892 H 3.621929 -1.877880 -0.172427 C 7.329140 -0.990566 0.361246 H 6.602588 0.771029 1.307356 C 6.046731 3.910599 1.361922 H 5.199129 2.671756 -0.149713 C 5.277725 3.477774 3.657201 H 3.903233 1.835567 3.816177 C 0.684148 2.403546 2.113554 C 2.051536 4.210902 1.440073 C 1.392745 2.151613 -2.519217 H 2.359363 0.584568 -3.621586 C 6.975340 -2.149358 -0.338933 C 6.100152 4.160911 2.740383 C 0.453965 3.044609 3.323094 C 1.809038 4.851081 2.645996 C -1.426162 0.581481 2.973221 C -1.472906 1.819041 0.367147 C 1.033453 4.279055 3.621195 H -0.218167 2.610955 4.044044 C -0.871800 0.202249 4.180673 C -2.804388 0.609041 2.829917 C -2.112590 3.007412 0.697895 C -1.679269 1.244594 -0.875997 H 0.848046 4.771233 4.563493 C -1.658221 -0.024085 5.309872 H 0.201728 0.109906 4.252748 C -3.654690 0.403271 3.905152 H -3.217184 0.823471 1.861723 C -2.988171 3.610266 -0.189340 H -1.939584 3.469746 1.660497 C -2.532993 1.827685 -1.803661 H -1.146271 0.341213 -1.143880 C -3.047921 0.203502 5.168238 C -3.192442 3.001763 -1.433319 C 0.114567 3.955010 -2.817776 H -0.954473 4.032847 -2.987204 H 0.654090 4.823785 -3.196822 O 0.367570 3.818450 -1.410677 O 0.617670 2.767959 -3.455136 H 2.845913 7.047970 0.887581 C 3.155938 6.154729 1.423340 H 4.222565 6.155812 1.637658 O 2.426192 6.060364 2.660477 O 2.826104 4.994002 0.644015 O 7.960288 -3.016130 -0.755146 O 6.927654 5.157360 3.205461 O -4.011310 3.643323 -2.334652 O -3.871771 0.218954 6.270304 C 8.333205 4.892113 3.097935 C 5.214035 3.862445 5.137187 C 6.789155 4.748255 0.368952 C 8.747318 -0.677239 0.722416 C 8.823702 -2.535973 -1.794935 H 9.342240 -3.407051 -2.183958 H 8.243285 -2.074487 -2.592642 H 9.555269 -1.823150 -1.423518 C 5.214928 -3.813227 -1.227489 C -3.677378 4.889678 0.156829 C -2.699863 1.226227 -3.161424 C -5.337175 3.102731 -2.412101 H -5.825690 3.137393 -1.437848 H -5.883255 3.725389 -3.113678 H -5.328620 2.075065 -2.772260 C -0.899467 -0.419288 6.595287 C -5.176680 0.407842 3.670523 C -3.819616 1.452125 6.999452 H -4.592051 1.392912 7.759905 H -2.853533 1.595608 7.477342 H -4.014443 2.299866 6.345597 Au 2.685549 -0.872911 2.662433 Au 0.486707 -0.829284 0.677860 P -0.376223 1.034084 1.568987 H 8.828609 5.632207 3.718868 H 8.563474 3.894377 3.469180 H 8.691176 4.986030 2.075864 C -5.865498 1.580726 4.377993 C -5.506854 0.540570 2.180782 C -5.804431 -0.912825 4.137872 C -0.128166 0.809327 7.096428 C -1.768644 -0.996037 7.720306 C 0.149556 -1.508743 6.295101 H -3.401851 5.683880 -0.536237 H -4.760172 4.788445 0.102047 H -3.416430 5.206883 1.162857 H -3.604458 0.620959 -3.224639 H -2.775494 1.995526 -3.926266 H -1.858732 0.580150 -3.398560 C 5.823972 -3.929860 -2.630735 C 5.663084 -4.995901 -0.357794 C 3.699743 -3.915870 -1.394216 C 4.851574 5.346036 5.289379 C 4.147740 3.066664 5.885488 C 6.558256 3.578123 5.819751 H 6.925231 5.766082 0.724800 H 7.776974 4.341873 0.150628 H 6.242208 4.782593 -0.570324 C 2.366765 -2.706950 3.600581 C 2.787737 -3.169316 4.787942 C 2.035619 -3.756569 2.578787 H 2.477756 -4.727316 2.823779 H 2.472460 -3.459341 1.632247 N 3.152018 -2.526295 5.961684 H 2.832706 -4.248911 4.913536 S 3.745963 -0.903117 6.011889 C 3.425189 -3.319503 7.162597 O 4.091089 -0.656929 7.424531 O 2.778343 -0.009623 5.355411 C 5.254568 -0.981060 5.043432 H 5.672379 0.020776 5.040882 H 4.992153 -1.285575 4.035087 H 5.917074 -1.689260 5.528156 H 2.918726 -2.888272 8.018882 H 4.491288 -3.385399 7.372008 H 3.032595 -4.315839 6.994670 O 0.244044 -2.957530 0.272331 C 0.286964 -3.994738 0.949805 O 0.272434 -5.183334 0.429501 C 0.475480 -4.008970 2.392211 C -0.897058 -4.357080 3.937134 C -0.046035 -5.261747 3.146524 C -0.388293 -3.128839 3.312532 H 0.742254 -5.757730 3.722210 H -0.581104 -6.018193 2.573573 H -1.155951 -2.477427 2.885453 H 0.270700 -2.516127 3.979705 C -1.866099 -4.571298 4.908227 C 0.076678 -5.287563 -1.011784 H 0.089102 -6.349258 -1.216766 H 0.880912 -4.782513 -1.534058 H -0.880387 -4.848547 -1.271638 H 4.803325 5.600113 6.348268 H 5.580554 5.994927 4.818016 H 3.876943 5.549599 4.851344 H 6.470956 3.762404 6.890510 H 6.848834 2.537293 5.679874 H 7.351551 4.210624 5.437977 H 4.094881 3.425938 6.911770 H 3.160744 3.180937 5.441998 H 4.379293 2.007469 5.924962 C -2.565805 -3.460117 5.418720 C -3.445817 -3.605103 6.457939 C -3.684341 -4.873605 6.984748 C -3.031604 -5.995851 6.464941 C -2.122911 -5.855804 5.440172 H -2.375493 -2.483196 5.007912 H -3.890855 -2.711199 6.881516 H -4.380531 -4.991545 7.803205 H -3.228482 -6.973178 6.880203 H -1.591121 -6.714540 5.056418 H 9.326276 -1.581786 0.890321 H 9.250733 -0.106395 -0.058245 H 8.778551 -0.075628 1.627518 H 5.362422 -5.934683 -0.823354 H 6.740505 -5.010551 -0.227274 H 5.196942 -4.944427 0.626057 H 5.410726 -4.804348 -3.132335 H 5.583391 -3.054082 -3.232684 H 6.900024 -4.042773 -2.601794 H 3.460916 -4.852874 -1.893288 H 3.183706 -3.921813 -0.438283 H 3.294289 -3.105528 -1.998436 H 0.456078 0.548379 7.978376 H 0.558620 1.172242 6.337790 H -0.797575 1.625215 7.363784 H 0.768647 -1.665308 7.174522 H -0.334210 -2.453588 6.085474 H 0.797060 -1.300768 5.447763 H -1.109856 -1.412390 8.481959 H -2.382680 -0.249025 8.206191 H -2.433740 -1.787105 7.365526 H -6.878182 -0.891651 3.952958 H -5.398371 -1.749829 3.575673 H -5.639461 -1.089657 5.195752 H -6.903414 1.639255 4.051271 H -5.867212 1.465347 5.454162 H -5.384245 2.525790 4.128480 H -6.586048 0.476096 2.057109 H -5.190221 1.498671 1.770203 H -5.060026 -0.255158 1.586887 *