%nproc=48
%mem=24GB
#N TPSSTPSS/GENECP SCF(XQC) Geom (NoCrowd) Opt

opt

0 1
>>>>
Au 0
S 8 1.00
0.38000800E+02 0.20009000E-01
0.23972500E+02 -0.15167900E+00
0.15218200E+02 0.36396000E+00
0.55399900E+01 -0.82132600E+00
0.13855100E+01 0.93664100E+00
0.64246100E+00 0.42352700E+00
0.15649600E+00 0.16250000E-01
0.54910000E-01 -0.97800000E-03
S 8 1.00
0.38000800E+02 -0.53040000E-02
0.23972500E+02 0.46318000E-01
0.15218200E+02 -0.11994000E+00
0.55399900E+01 0.30406200E+00
0.13855100E+01 -0.49450100E+00
0.64246100E+00 -0.25551600E+00
0.15649600E+00 0.60916300E+00
0.54910000E-01 0.59776700E+00
S 8 1.00
0.38000800E+02 0.32340000E-01
0.23972500E+02 -0.17176200E+00
0.15218200E+02 0.33950300E+00
0.55399900E+01 -0.74617900E+00
0.13855100E+01 0.19174980E+01
0.64246100E+00 -0.11299310E+01
0.15649600E+00 -0.13662840E+01
0.54910000E-01 0.14423910E+01
S 1 1.00
0.54910000E-01 0.10000000E+01
P 7 1.00
0.10309200E+02 0.12821700E+00
0.66276500E+01 -0.35379000E+00
0.16744700E+01 0.56621100E+00
0.80111600E+00 0.49317100E+00
0.34687900E+00 0.11377500E+00
0.12270100E+00 0.25340000E-02
0.42428000E-01 0.67900000E-03
P 7 1.00
0.10309200E+02 -0.35885000E-01
0.66276500E+01 0.10289000E+00
0.16744700E+01 -0.20098800E+00
0.80111600E+00 -0.20104500E+00
0.34687900E+00 0.11654900E+00
0.12270100E+00 0.59496900E+00
0.42428000E-01 0.45552000E+00
P 7 1.00
0.10309200E+02 -0.77242000E-01
0.66276500E+01 0.22261100E+00
0.16744700E+01 -0.49535300E+00
0.80111600E+00 -0.36074700E+00
0.34687900E+00 0.71000000E+00
0.12270100E+00 0.56883900E+00
0.42428000E-01 0.11930000E-02
P 1 1.00
0.42428000E-01 0.10000000E+01
D 6 1.00
0.11002700E+02 0.16467000E-01
0.68916600E+01 -0.68013000E-01
0.18080800E+01 0.29949200E+00
0.82105100E+00 0.45430300E+00
0.34416100E+00 0.34422400E+00
0.12974300E+00 0.12125600E+00
D 6 1.00
0.11002700E+02 -0.23628000E-01
0.68916600E+01 0.95672000E-01
0.18080800E+01 -0.54129400E+00
0.82105100E+00 -0.39553300E+00
0.34416100E+00 0.61916500E+00
0.12974300E+00 0.46827600E+00
D 1 1.00
0.12974300E+00 0.10000000E+01
F 1 1.00
0.89190000E+00 0.10000000E+01
****

Au 0
ECP60MDF 5 60
H-Komponente
1
2 1.000000 0.000000
S-H
2
2 13.523218 426.641867
2 6.264384 36.800668
P-H
4
2 11.413867 87.002091
2 10.329215 174.004370
2 5.707424 8.870610
2 4.828165 17.902438
D-H
4
2 7.430963 49.883655
2 8.321990 74.684549
2 4.609642 6.486227
2 3.511507 9.546821
F-H
2
2 3.084639 8.791640
2 3.024743 11.658456
G-H
2
2 3.978442 -5.234337
2 4.011491 -6.738142

>>>>
