%mem=128MB %chk=S_PdCNCH.chk #P mPW1PW91/GEN PSEUDO=Cards GEOM=Check GUESS=Read OPT SCF=(MaxCycle=1024) SCRF=(IEFPCM,Read) Pd(L)(H) (L=bis(l-imidazolyl)-pyridine dicarbene) 1 1 Pd 0 S 3 1.00 0.2787000000D+01 -0.1610239000D+01 0.1965000000D+01 0.1848984000D+01 0.6243000000D+00 0.6037492000D+00 S 4 1.00 0.2787000000D+01 0.1354078000D+01 0.1965000000D+01 -0.1678085000D+01 0.6243000000D+00 -0.8559381000D+00 0.1496000000D+00 0.1020030000D+01 S 1 1.00 0.4360000000D-01 0.1000000000D+01 P 3 1.00 0.5999000000D+01 -0.1034910000D+00 0.1443000000D+01 0.7456952000D+00 0.5264000000D+00 0.3656494000D+00 P 4 1.00 0.5999000000D+01 0.2670153000D-01 0.1443000000D+01 -0.2457828800D+00 0.5264000000D+00 -0.1426049000D-01 0.8990000000D-01 0.7898110300D+00 P 1 1.00 0.2620000000D-01 0.1000000000D+01 D 3 1.00 0.6091000000D+01 0.3761460000D-01 0.1719000000D+01 0.5200479000D+00 0.6056000000D+00 0.5706071000D+00 D 1 1.00 0.1883000000D+00 0.1000000000D+01 F 1 1.00 1.472000000 1.00000000 **** C N 0 6-31G(d') **** 18 19 20 21 22 23 24 25 26 6-31G(d') **** 27 6-31G(d',p') **** Pd 0 LANL2DZ rsolv=3.93 eps=38.93 nodis nocav dump