%nproc=12 %mem=21000MB #p opt freq b97d scrf=(solvent=benzene,SMD) gen pseudo=read scfcyc=300 TS3_insertion Energy= -939.494458133 +1 1 29 -0.351334 -0.242408 -0.928958 6 2.981851 -1.094370 -1.309536 1 2.282430 -0.621162 -0.590514 6 4.312418 -1.141273 -0.544732 8 5.149167 -0.142359 -0.894332 8 4.557696 -1.976819 0.311804 1 3.180712 -3.316509 -1.402348 6 6.398578 -0.088042 -0.154467 1 6.198173 0.039632 0.918164 1 6.934793 0.777860 -0.559576 1 6.972788 -1.011517 -0.313303 6 -1.004733 0.486736 0.824792 6 -2.313388 0.998007 2.591282 6 -1.051634 1.459151 2.861482 1 -3.232679 1.032108 3.163226 1 -0.644292 1.986498 3.715684 7 -2.259806 0.410665 1.333470 7 -0.263647 1.126869 1.766247 6 2.491853 -2.497170 -1.613596 6 1.257007 -2.790021 -2.099561 6 2.979259 -0.298070 -2.598848 6 0.258779 -1.847773 -2.581384 1 0.976975 -3.842979 -2.178054 6 1.859132 -0.009446 -3.310565 1 3.937994 0.073056 -2.960619 6 0.528359 -0.571079 -3.119457 1 -0.726529 -2.269282 -2.803130 1 1.955027 0.670265 -4.160704 1 -0.270603 -0.119756 -3.716454 6 -3.324550 -0.255475 0.620539 6 -3.371744 -1.664838 0.675278 6 -4.188252 0.529942 -0.173465 6 -4.371836 -2.298124 -0.086251 6 -5.165574 -0.154399 -0.918254 6 -5.260080 -1.552748 -0.871580 1 -4.446763 -3.386123 -0.060487 1 -5.854454 0.412303 -1.544868 1 -6.029022 -2.063030 -1.454767 6 1.140237 1.410545 1.574532 6 2.083634 0.576164 2.218043 6 1.490959 2.450968 0.686988 6 3.441931 0.857673 1.986633 6 2.864789 2.687449 0.492922 6 3.827835 1.908396 1.142199 1 4.201983 0.239563 2.461523 1 3.174921 3.490940 -0.175848 1 4.887439 2.110463 0.979906 6 -2.398706 -2.497489 1.505389 1 -1.679212 -1.826486 1.994970 6 -4.012949 2.040954 -0.298765 1 -3.441076 2.400384 0.570026 6 0.461676 3.310162 -0.041545 1 -0.538579 2.891543 0.129704 6 1.647468 -0.628960 3.050054 1 0.692665 -0.383275 3.540200 6 2.649429 -1.008619 4.157801 1 2.210259 -1.792843 4.794017 1 3.583106 -1.411690 3.734736 1 2.899505 -0.144628 4.794059 6 1.396265 -1.844591 2.123045 1 1.075627 -2.712003 2.723149 1 0.611639 -1.633497 1.383615 1 2.319403 -2.116234 1.588294 6 -3.145780 -3.272817 2.612985 1 -3.861797 -3.988369 2.177887 1 -2.428034 -3.839287 3.228223 1 -3.705403 -2.589098 3.271537 6 -1.587619 -3.463042 0.615101 1 -2.252633 -4.161083 0.081511 1 -0.994362 -2.911789 -0.130217 1 -0.895959 -4.055784 1.234439 6 -5.350992 2.806991 -0.316178 1 -5.155840 3.891169 -0.313333 1 -5.937045 2.578175 -1.220317 1 -5.966080 2.561602 0.564186 6 -3.185789 2.363291 -1.566259 1 -2.206198 1.861208 -1.541487 1 -3.721711 2.025258 -2.468543 1 -3.022051 3.450413 -1.647656 6 0.464740 4.753285 0.509102 1 1.444516 5.232584 0.351275 1 -0.300180 5.357208 -0.006137 1 0.248391 4.767009 1.589656 6 0.699573 3.301348 -1.566300 1 1.662270 3.772090 -1.821722 1 0.710403 2.273548 -1.961163 1 -0.098778 3.866167 -2.073367 -Si -C -N -O -H 6-31g(d) ***** -Cu 0 lanl2dz F 1 1.0 3.525 1.0000 ***** -Cu 0 lanl2dz