%mem=16GB %chk=TS1-R1a-inv-SMD-f.chk #p freq wb97xd/genecp scrf=(smd,solvent=thf) Title Card Required 0 1 Cu 0.778893 -0.633500 0.196173 C -0.248085 -2.175800 1.107308 H 0.322026 -2.842362 1.754282 H -1.016965 -2.714904 0.550867 C -0.640289 -0.896519 1.683541 P 2.771335 0.259634 1.006455 P 0.161714 0.450387 -1.762231 B 1.053875 -2.626551 -0.426740 O 2.093927 -3.458154 -0.033643 O 0.425030 -3.147172 -1.551649 C 2.261960 -4.492318 -1.027034 C 0.862949 -4.508794 -1.724320 C 3.601711 0.211580 -4.871437 C 1.821739 -0.803822 -3.597459 C 2.278882 1.552043 -3.357124 C 3.319114 1.437999 -4.279406 C 2.848388 -0.910663 -4.527874 H 2.063135 2.521314 -2.919869 H 3.905370 2.315345 -4.535529 H 4.409574 0.127209 -5.592102 C 4.119417 0.435938 -0.233340 C 6.155154 0.498070 -2.146546 C 4.911519 1.576335 -0.379265 C 4.347810 -0.668280 -1.058950 C 5.367839 -0.643265 -2.002110 C 5.922811 1.607191 -1.337887 H 3.719759 -1.548073 -0.952710 H 5.535827 -1.508621 -2.636340 H 6.944003 0.524406 -2.892413 C 2.634794 1.955434 1.708898 C 2.162557 4.565211 2.620350 C 3.015240 2.331868 2.997720 C 2.026744 2.921651 0.908069 C 1.783546 4.229374 1.320506 C 2.771577 3.626158 3.449723 H 3.488624 1.609421 3.654729 H 3.061307 3.907029 4.457132 H 1.985388 5.567431 2.995449 C -0.320049 2.222889 -1.604341 C -1.065074 4.859721 -0.984552 C -1.518551 2.754788 -2.082736 C 0.482025 3.058601 -0.826676 C 0.151324 4.374706 -0.507845 C -1.890229 4.057854 -1.769259 H -2.174136 2.138672 -2.686137 H -2.832560 4.451107 -2.137702 H -1.375467 5.871921 -0.749201 C -1.208066 -0.294101 -2.738565 C -3.224635 -1.570037 -4.197859 C -1.981586 -1.293838 -2.150584 C -1.452849 0.063070 -4.071568 C -2.459849 -0.566052 -4.794855 C -2.983976 -1.932416 -2.876563 H -1.783696 -1.592298 -1.129333 H -0.846265 0.829405 -4.546704 H -2.642196 -0.282226 -5.826861 H -3.570644 -2.715792 -2.406038 H -4.004961 -2.068304 -4.765641 C 3.588463 -0.671009 2.366335 C 4.721309 -2.107320 4.482119 C 4.963855 -0.599288 2.612219 C 2.788837 -1.471464 3.187524 C 3.351492 -2.183462 4.243578 C 5.526493 -1.315747 3.664571 H 5.597716 0.015611 1.979747 H 1.722911 -1.540745 2.998024 H 2.718748 -2.801226 4.873506 H 6.595395 -1.256250 3.846216 H 5.163080 -2.666537 5.301417 H 1.248034 -1.683806 -3.317166 H 4.747335 2.442433 0.255002 H 3.065122 -1.873601 -4.981695 H 6.531424 2.499744 -1.448661 O 1.655485 2.522267 -0.352887 C 1.167100 5.184035 0.298935 C 1.521004 0.433556 -3.011059 C 0.534474 6.410856 0.957950 H 1.284433 6.974872 1.518987 H 0.134286 7.088958 0.199310 H -0.276904 6.135903 1.638884 C 2.287822 5.652415 -0.660067 H 1.872247 6.302680 -1.436602 H 3.047997 6.212354 -0.105661 H 2.777428 4.804303 -1.148365 C -0.156259 -5.395262 -1.005995 H -1.149500 -5.196397 -1.419633 H 0.065704 -6.458342 -1.138214 H -0.186248 -5.177785 0.066444 C 0.883947 -4.834565 -3.209869 H -0.133515 -4.789752 -3.609826 H 1.498165 -4.125945 -3.770028 H 1.273417 -5.843696 -3.379761 C 3.390232 -4.059290 -1.964313 H 3.134603 -3.136309 -2.493424 H 4.293852 -3.877377 -1.374842 H 3.615072 -4.834692 -2.702977 C 2.640892 -5.788159 -0.324601 H 1.927631 -6.042230 0.462269 H 2.684132 -6.616546 -1.039488 H 3.628862 -5.684422 0.134079 C -3.087123 -1.452381 1.998594 C -4.265897 -1.675823 1.380993 C -2.710325 -2.281313 3.179453 H -4.897104 -2.458942 1.804569 B -4.940916 -0.810723 0.283791 C -2.216257 -1.688897 4.349213 C -2.833113 -3.674356 3.138420 O -6.285171 -0.954003 0.031407 O -4.369444 0.196297 -0.452625 C -1.870728 -2.467485 5.448647 H -2.109524 -0.609556 4.399211 C -2.478608 -4.456143 4.235584 H -3.192221 -4.148285 2.229025 C -6.618503 -0.082420 -1.069788 C -5.445337 0.957655 -1.044102 C -1.997191 -3.855210 5.395651 H -1.498091 -1.988765 6.349543 H -2.573762 -5.536690 4.180017 C -7.997683 0.513752 -0.829765 C -6.631072 -0.942726 -2.333051 C -5.701032 2.143165 -0.113112 C -5.021694 1.456030 -2.416652 H -1.719199 -4.462533 6.251876 H -8.236839 1.247404 -1.606285 H -8.753798 -0.276114 -0.865400 H -8.061829 1.002649 0.144435 H -7.335753 -1.767670 -2.194366 H -6.944381 -0.366248 -3.208169 H -5.642743 -1.364988 -2.531882 H -4.764429 2.691892 0.020104 H -6.448998 2.824353 -0.529892 H -6.040083 1.812957 0.873284 H -5.881300 1.873734 -2.950869 H -4.280758 2.250503 -2.305388 H -4.584945 0.656070 -3.018561 H -0.229586 -0.701590 2.673135 C -2.294833 0.978584 2.135897 C -3.501306 1.347700 2.738881 C -1.287885 1.946675 2.043157 C -3.699589 2.638218 3.226696 H -4.300179 0.618830 2.831316 C -1.483996 3.236952 2.524102 H -0.344375 1.671348 1.583459 C -2.692342 3.592628 3.119058 H -4.647740 2.894522 3.691485 H -0.680806 3.962475 2.438311 H -2.844200 4.599290 3.497867 C -2.074957 -0.405576 1.520338 H -2.288288 -0.266244 0.456303 -Cu lanl2dz F 1 1.00 3.5250000 1.0 **** -P lanl2dz D 1 1.00 0.3870000 1.0 **** -O C H B 6-31g(d,p) ****** -Cu 1 lanl2dz -P lanl2dz