%nprocshared=16 %mem=84600MB %NoSave %Chk=/var/tmp/pbs.3877964.cx1b/chk.chk %rwf=/var/tmp/pbs.3877964.cx1b/rwf # opt freq wb97xd/gen scrf=(cpcm,solvent=water) Def2-TZVPPD 0 1 C -0.30927636 -0.28388596 0.00000001 C 0.41477585 -1.29779560 0.00000000 O 1.38253990 -1.00745563 -0.00000001 O -0.13038809 0.70096841 1.12726352 O -0.13038809 0.70096841 -1.12726352 O -0.25393361 -2.61454149 -0.00000001 Mg -0.63129508 2.27086697 -0.00000001 C 0 S 6 1.00 13575.3496820 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028E-01 1.0000000 S 1 1.00 0.48475401370E-01 1.0000000 P 4 1.00 34.697232244 0.53333657805E-02 7.9582622826 0.35864109092E-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 1.0000000 P 1 1.00 0.10056823671 1.0000000 D 1 1.00 1.0970000000 1.0000000 D 1 1.00 0.31800000000 1.0000000 D 1 1.00 0.90985336424E-01 1.0000000 F 1 1.00 0.76100000000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 S 1 1.00 0.70288026270E-01 1.0000000 P 4 1.00 63.274954801 0.60685103418E-02 14.627049379 0.41912575824E-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 1.0000000 P 1 1.00 0.17478421270 1.0000000 P 1 1.00 0.51112745706E-01 1.0000000 D 1 1.00 2.3140000000 1.0000000 D 1 1.00 0.64500000000 1.0000000 D 1 1.00 0.14696477366 1.0000000 F 1 1.00 1.4280000000 1.0000000 **** Mg 0 S 7 1.00 31438.3495550 0.60912311326E-03 4715.5153354 0.47066196465E-02 1073.1629247 0.24135820657E-01 303.57238768 0.93628959834E-01 98.626251042 0.26646742093 34.943808417 0.47890929917 12.859785199 0.33698490286 S 3 1.00 64.876913004 0.19180889307E-01 19.725520777 0.90913704392E-01 2.8951804339 -0.39563756125 S 2 1.00 1.1960454710 1.6827603373 0.54329451156 0.52141091954 S 1 1.00 0.10099104092 1.0000000 S 1 1.00 0.36865728085E-01 1.0000000 P 5 1.00 179.87189612 0.53799549018E-02 42.120069376 0.39318014098E-01 13.120503032 0.15740129476 4.6257503609 0.35919094128 1.6695211016 0.45533379310 P 1 1.00 0.58551012105 1.0000000 P 1 1.00 0.18914796195 1.0000000 P 1 1.00 0.53768755187E-01 1.0000000 P 1 1.00 0.24576992970E-01 1.0000000 D 1 1.00 3.4440000000 1.0000000 D 1 1.00 0.29000000000 1.0000000 D 1 1.00 0.70000000000E-01 1.0000000 **** ! Elements References ! -------- ---------- ! Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141. ! In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569. ! Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123. ! Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280. ! Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360?1366. !