%mem=400mw %nprocshared=2 %chk=guf27b.chk #t opt=tight int=(grid=ultrafine) freq b3lyp/genecp empiricaldispersion=gd2 nosymm gfinput gfprint guf27b 1 1 Ru 0.02122 -0.06595 1.61278 P -1.01989 0.97372 -0.29161 C -0.54337 2.81713 -0.43509 C 0.86286 2.9715 -1.0326 C -1.52306 3.76093 -1.14579 C -2.74562 0.93402 -1.08968 C -3.86744 1.59622 -0.2595 C -3.15453 -0.4568 -1.5927 C -0.08268 0.17956 -1.68882 N 0.78755 -0.77061 -1.33327 C 1.41069 -1.29854 -2.44123 C 0.87931 -0.6297 -3.51665 N -0.04465 0.28231 -3.03386 C 2.45458 -2.3743 -2.36186 C 1.82335 -3.6346 -1.73989 C 2.98212 -2.68978 -3.7684 C 3.60473 -1.8784 -1.46406 C -0.8616 1.15328 -3.87869 C 0.92419 1.20726 3.27126 C 1.40691 1.68437 2.02721 C 2.14599 0.62725 1.37903 C 2.10653 -0.51258 2.24083 C 1.33994 -0.15933 3.40013 H -0.51365 3.10821 0.62556 H 1.21865 4.00436 -0.88269 H 0.84595 2.78013 -2.11868 H 1.59299 2.28583 -0.58199 H -1.62794 3.53387 -2.21854 H -1.1283 4.7882 -1.07176 H -2.52514 3.75377 -0.69889 H -2.58586 1.56926 -1.97237 H -3.48885 2.2925 0.50428 H -4.47609 0.84311 0.2561 H -4.52943 2.16321 -0.9337 H -2.39305 -0.90836 -2.24977 H -3.34305 -1.15599 -0.76439 H -4.09189 -0.36993 -2.16808 H 1.08587 -0.72314 -4.57758 H 0.99553 -4.01047 -2.36281 H 2.58538 -4.42552 -1.65426 H 1.43288 -3.42315 -0.73029 H 2.17326 -3.0528 -4.42385 H 3.44276 -1.80061 -4.22971 H 3.74793 -3.47784 -3.7041 H 4.37128 -2.66451 -1.37616 H 4.07568 -0.9756 -1.88644 H 3.23945 -1.64245 -0.44983 H -1.89364 0.77575 -3.9259 H -0.85346 2.17186 -3.47366 H -0.42689 1.16197 -4.88657 H 0.32741 1.76807 3.98594 H 1.27035 2.69052 1.64419 H 2.69426 0.70425 0.44345 H 2.58775 -1.47224 2.06463 H 1.12096 -0.81229 4.24168 C -0.8134 -2.04618 1.01714 C -1.03909 -1.74853 2.39069 C -1.806 -0.6031 2.76306 H -0.13879 -2.87596 0.78655 H -1.6141 -1.89933 0.29013 H -0.43332 -2.26482 3.14045 H -1.68968 -0.31626 3.81462 H 0.83763 -0.96761 -0.29471 C -3.18361 -0.31719 2.22504 H -3.41491 0.75653 2.25999 H -3.94531 -0.84232 2.83273 H -3.2889 -0.66471 1.19054 H C N P 0 cc-pVDz **** ! aug-cc-pVDZ-PP EMSL Basis Set Exchange Library 6/17/15 7:16 AM ! Elements References ! -------- ---------- ! Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys., 119, 11099 (2003). ! Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., 119, 11113 (2003). ! Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005) ! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). ! I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006). ! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). ! Ru 0 S 7 1.00 159.3720000 0.0006730 20.9016000 -0.0371610 13.0741000 0.1665170 4.7147400 -0.6159540 1.1361200 0.8428300 0.5154640 0.4477630 0.1067670 0.0184450 S 7 1.00 159.3720000 -0.0001690 20.9016000 0.0093920 13.0741000 -0.0477130 4.7147400 0.2011130 1.1361200 -0.3734210 0.5154640 -0.2738590 0.1067670 0.6093840 S 7 1.00 159.3720000 0.0008950 20.9016000 -0.0396350 13.0741000 0.1442430 4.7147400 -0.5192870 1.1361200 1.5854040 0.5154640 -0.9082030 0.1067670 -1.4720020 S 1 1.00 0.0392180 1.0000000 S 1 1.00 0.0144000 1.0000000 P 6 1.00 12.8738000 0.0299680 6.1475000 -0.1879300 1.5652400 0.4999900 0.7361940 0.4957320 0.3263170 0.1475150 0.1124070 0.0060880 P 6 1.00 12.8738000 -0.0078010 6.1475000 0.0536560 1.5652400 -0.1719400 0.7361940 -0.1991700 0.3263170 0.0744110 0.1124070 0.5971370 P 6 1.00 12.8738000 -0.0135020 6.1475000 0.0937330 1.5652400 -0.3159100 0.7361940 -0.3618000 0.3263170 0.4008770 0.1124070 0.7537660 P 1 1.00 0.0391720 1.0000000 P 1 1.00 0.0137000 1.0000000 D 5 1.00 6.2126500 -0.0245970 2.7853900 0.1273340 1.2685100 0.3570810 0.5517900 0.4082070 0.2247310 0.2812400 D 5 1.00 6.2126500 0.0261160 2.7853900 -0.1459400 1.2685100 -0.4425210 0.5517900 -0.1690200 0.2247310 0.5052370 D 1 1.00 0.0824110 1.0000000 D 1 1.00 0.0302000 1.0000000 F 1 1.00 0.8500000 1.0000000 F 1 1.00 0.2719000 1.0000000 **** ! ELEMENTS REFERENCES ! --------- ---------- ! O: B. Metz and H. Stoll, private communication (KAP) ! Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000). ! Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000). ! Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003). ! Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005). ! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007). ! I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006). ! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). ! RU 0 RU-ECP 4 28 g-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 11.50059000 209.78649300 2 5.06857500 30.21430700 p-ul potential 4 2 10.53263400 48.75124400 2 10.19201000 97.49652900 2 4.73489200 7.86018800 2 4.50906500 15.32975100 d-ul potential 4 2 8.87797700 26.96750600 2 8.76612200 40.43230300 2 3.17019600 3.34075800 2 3.22885100 5.25635200 f-ul potential 2 2 7.82024900 -8.84752500 2 7.83964700 -11.83551800