%mem=16GB %chk=I3-R1aSMD.chk #p opt freq wb97xd/genecp scrf=(smd,solvent=thf) Title Card Required 0 1 Cu -0.268995 0.139615 -0.627215 C 1.572119 0.737352 -1.667152 H 1.292136 1.770962 -1.838829 H 1.655732 0.107070 -2.547712 C 2.066949 0.329904 -0.463747 P -0.855849 -1.967866 0.294608 P -1.015819 1.867463 0.926063 B -1.533965 0.298321 -2.254238 O -2.165099 1.461009 -2.712679 O -1.994766 -0.779358 -3.018627 C -3.253717 1.101761 -3.582519 C -2.808310 -0.300992 -4.102599 C 0.133149 1.726974 5.422604 C 0.729614 1.740265 3.087907 C -1.583996 1.905609 3.732222 C -1.209607 1.832633 5.073149 C 1.105690 1.683791 4.424177 H -2.634217 1.996961 3.473316 H -1.972100 1.862192 5.845179 H 0.422158 1.672219 6.467413 C -0.781344 -2.410201 2.080625 C -0.706168 -2.904113 4.831384 C -1.529783 -3.458132 2.632101 C -0.002696 -1.614902 2.920854 C 0.033322 -1.857090 4.291528 C -1.485885 -3.708318 3.999290 H 0.580704 -0.802743 2.501595 H 0.639761 -1.221090 4.927540 H -0.681654 -3.094231 5.900134 C -2.646170 -2.270722 -0.042897 C -5.399841 -2.482210 -0.524994 C -3.158615 -3.356150 -0.752534 C -3.551829 -1.319023 0.422269 C -4.927460 -1.398211 0.215069 C -4.524352 -3.453528 -1.001839 H -2.486483 -4.117365 -1.133125 H -4.909885 -4.294555 -1.568582 H -6.460625 -2.581726 -0.725786 C -2.848256 2.083079 0.901740 C -5.634987 2.237619 0.634830 C -3.481447 3.320387 0.757977 C -3.656365 0.947077 0.939553 C -5.043703 0.986995 0.798453 C -4.863091 3.396278 0.625436 H -2.887694 4.227347 0.727526 H -5.341481 4.362718 0.506520 H -6.709415 2.318047 0.514630 C -0.478980 3.549407 0.396934 C 0.251057 6.072632 -0.567566 C -0.437460 3.795542 -0.981777 C -0.160520 4.579584 1.285318 C 0.202705 5.835704 0.803764 C -0.074403 5.051448 -1.458771 H -0.719092 3.005993 -1.674516 H -0.196584 4.404206 2.355940 H 0.449594 6.628787 1.502776 H -0.045773 5.232538 -2.528864 H 0.538539 7.050431 -0.941327 C -0.101707 -3.383079 -0.610837 C 0.919665 -5.472421 -2.167944 C 0.348956 -4.558780 -0.006300 C -0.016334 -3.252060 -2.004727 C 0.480088 -4.298120 -2.777393 C 0.866804 -5.594476 -0.782003 H 0.295110 -4.670622 1.072212 H -0.377500 -2.342242 -2.478969 H 0.526169 -4.194064 -3.856977 H 1.219151 -6.501599 -0.301308 H 1.306286 -6.287793 -2.771641 H 1.492435 1.670399 2.317773 H -2.156495 -4.072239 1.991264 H 2.155129 1.587970 4.683722 H -2.067338 -4.523805 4.418186 O -3.025594 -0.258058 1.119600 C -5.807164 -0.333856 0.868428 C -0.617995 1.859317 2.725612 C -7.180046 -0.236075 0.197583 H -7.714555 -1.186136 0.274253 H -7.802251 0.510780 0.696889 H -7.091568 0.032029 -0.859558 C -5.995432 -0.710952 2.357823 H -6.593416 0.051898 2.866225 H -6.510068 -1.673329 2.440410 H -5.032029 -0.791240 2.868978 C -1.913126 -0.225980 -5.342519 H -1.478673 -1.212871 -5.525931 H -2.475356 0.073653 -6.232191 H -1.094147 0.482722 -5.189451 C -3.946013 -1.287175 -4.339031 H -3.541757 -2.234751 -4.707344 H -4.493708 -1.491117 -3.416536 H -4.644851 -0.901332 -5.088942 C -4.517181 1.043479 -2.719706 H -4.434171 0.259256 -1.962603 H -4.637671 1.997569 -2.198807 H -5.412082 0.856698 -3.321912 C -3.408573 2.168432 -4.658522 H -2.470404 2.343214 -5.188915 H -4.172227 1.875218 -5.386629 H -3.721544 3.110961 -4.199880 C 4.138544 -1.060979 -1.017332 C 4.851778 0.001796 -1.417114 C 4.674337 -2.440563 -1.208020 H 5.779209 -0.223439 -1.947824 B 4.598029 1.521790 -1.176940 C 3.882393 -3.477512 -1.714623 C 6.000022 -2.725863 -0.859148 O 4.734320 2.106940 0.058927 O 4.411621 2.439214 -2.178082 C 4.407700 -4.754373 -1.886113 H 2.848555 -3.293606 -1.991169 C 6.525335 -4.003563 -1.025678 H 6.614287 -1.937033 -0.435548 C 4.455218 3.517955 -0.076935 C 4.631904 3.755085 -1.622635 C 5.730264 -5.023652 -1.542392 H 3.775757 -5.540337 -2.287372 H 7.553981 -4.204196 -0.741987 C 5.431317 4.289530 0.801827 C 3.030235 3.748429 0.413091 C 6.053716 4.159662 -2.014932 C 3.624979 4.720378 -2.232860 H 6.136191 -6.022358 -1.670120 H 5.300433 5.367123 0.663749 H 5.239424 4.056164 1.852662 H 6.467746 4.030920 0.578869 H 2.941165 3.388218 1.442343 H 2.769580 4.808722 0.402495 H 2.297235 3.219331 -0.198882 H 6.140004 4.136844 -3.104255 H 6.292332 5.169427 -1.670445 H 6.791269 3.465782 -1.601669 H 3.721468 5.711719 -1.779131 H 3.812351 4.816555 -3.305732 H 2.599048 4.376324 -2.091553 H 2.141558 1.054813 0.338813 C 3.047467 -1.344770 1.177878 C 3.542864 -0.395293 2.076864 C 2.856228 -2.653194 1.623107 C 3.793224 -0.740811 3.402069 H 3.765139 0.611380 1.731479 C 3.116635 -3.003128 2.944629 H 2.496766 -3.403312 0.926013 C 3.575442 -2.044805 3.842901 H 4.175984 0.008156 4.089386 H 2.947014 -4.023611 3.274231 H 3.769891 -2.311979 4.876995 C 2.793895 -0.987081 -0.281132 H 2.162840 -1.775628 -0.703783 -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