%mem=22GB
%nProcShared=12
%chk=Rh2_esp2-FQ.chk
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ

SP

0 1
Rh    1.716864875    5.3920492068    10.4157233599
O    3.1958172927    4.551881627    9.2500138767
O    0.6887718333    6.0568356835    8.7562710516
O    2.0471520562    2.6172459863    9.0426710596
O    -0.4192326192    4.0977726909    8.5572750644
C    3.0538263144    3.3618528765    8.8135604896
C    4.1952065401    2.7976494372    7.9638666703
C    5.4661822133    2.7799445015    8.8390715759
H    5.7153082056    3.7845510588    9.1915450074
H    6.3093291428    2.3939804971    8.2560419595
H    5.3301820833    2.1297396196    9.7109775222
C    3.8729834742    1.376400083    7.4858518434
H    3.7319962208    0.7011138591    8.3346736799
H    4.7053365895    0.9999457611    6.8809228648
H    2.9657436662    1.3526963189    6.877926304
C    4.4335580457    3.7530637811    6.7522707384
H    4.7965624214    4.7096345834    7.1404864294
H    5.2412486065    3.3152726193    6.1543879142
C    3.2123047359    3.9854451147    5.8923374804
C    2.9214147594    3.1665390333    4.7935194946
H    3.6090318942    2.3710964799    4.5188528963
C    1.7624133622    3.3756261075    4.0443375265
H    1.5522922144    2.7436364196    3.1858895714
C    0.8740822388    4.3952551487    4.3900517413
H    -0.0264307225    4.5528366777    3.8024820364
C    1.1421685052    5.2278753277    5.4843511229
C    2.3223303105    5.0190681278    6.208026141
H    2.5475873948    5.6695287824    7.0458598636
C    0.1759302292    6.3083500652    5.9131635332
H    -0.3781722374    6.6878982384    5.0468939119
H    0.7313084821    7.1494486204    6.3393562698
C    -0.8828109764    5.8452039524    6.962964211
C    -1.8285997893    4.7980892831    6.3618953406
H    -1.2875592404    3.9055672937    6.0395438644
H    -2.3386475722    5.2270286572    5.4922233055
H    -2.5866068394    4.4929193694    7.0889949501
C    -1.6910419099    7.0749560314    7.4279786088
H    -2.4362266609    6.7902950319    8.1797408529
H    -2.2200298465    7.5121690708    6.5742765617
H    -1.0357706066    7.8359176715    7.8605138037
C    -0.1480868699    5.2837698719    8.1828164444
Rh    0.5201936032    3.3325465215    10.2159791925
O    -0.958758711    4.1727140356    11.3816888615
O    1.5482868183    2.667759914    11.875431293
O    0.1899063853    6.107349815    11.5890313839
O    2.6562912082    4.6268229673    12.0744273869
C    -0.816767765    5.3627428365    11.818142132
C    -1.9581479009    5.9269462469    12.6678360858
C    -3.2291239026    5.9446505177    11.792631664
H    -3.4782496671    4.9400437986    11.4401585424
H    -4.0722707534    6.3306143463    12.3756615099
H    -3.093124338    6.59485526    10.9207255226
C    -1.6359250666    7.3481958415    13.1458503368
H    -1.4949381912    8.023481808    12.2970282277
H    -2.4682781344    7.7246501613    13.7507793818
H    -0.7286851118    7.3719000519    13.7537756363
C    -2.1964986625    4.9715322022    13.879432428
H    -2.5595030555    4.0149612269    13.4912171721
H    -3.0041890268    5.4093233845    14.4773155097
C    -0.9752449436    4.7391512371    14.7393652015
C    -0.6843544098    5.558057756    15.838182716
H    -1.3719713685    6.3535004566    16.1128493239
C    0.4746472973    5.3489708903    16.5873642615
H    0.6847688664    5.9809609064    17.4458118723
C    1.362978166    4.3293416066    16.2416501094
H    2.263491328    4.171760209    16.8292195411
C    1.0948913533    3.4967209887    15.1473511947
C    -0.0852707312    3.7055280293    14.4236765801
H    -0.3105282375    3.0550670544    13.5858432099
C    2.0611292639    2.416245894    14.7185388636
H    2.6152319283    2.0366979034    15.5848084415
H    1.5057506545    1.5751473207    14.2923466203
C    3.1198702412    2.8793913443    13.6687376153
C    4.0656598108    3.926505665    14.2698058919
H    3.5246197985    4.8190278577    14.592157698
H    4.5757079876    3.4975660953    15.1394775976
H    4.8236665157    4.2316753042    13.5427058001
C    3.928100355    1.6496388326    13.2037230093
H    4.6732849952    1.9342994078    12.4519604907
H    4.4570883768    1.2124255726    14.0574248897
H    3.272828527    0.8886774993    12.7711880803
C    2.3851456794    3.4408256651    12.448885781

H C O 0
cc-pVTZ
****
Rh 0
S 10 1.00
0.22893200E+03 0.56800000E-03
0.19908700E+02 -0.46803000E-01
0.12446800E+02 0.27236700E+00
0.77782100E+01 -0.23016800E+00
0.45800600E+01 -0.50955400E+00
0.12906800E+01 0.80985000E+00
0.59341400E+00 0.49787600E+00
0.14915800E+00 0.33154000E-01
0.71953000E-01 -0.11513000E-01
0.31752000E-01 0.42060000E-02
S 10 1.00
0.22893200E+03 -0.18600000E-03
0.19908700E+02 0.15180000E-01
0.12446800E+02 -0.91130000E-01
0.77782100E+01 0.91199000E-01
0.45800600E+01 0.15037900E+00
0.12906800E+01 -0.33446300E+00
0.59341400E+00 -0.30744300E+00
0.14915800E+00 0.26955400E+00
0.71953000E-01 0.60486400E+00
0.31752000E-01 0.30706700E+00
S 10 1.00
0.22893200E+03 -0.24400000E-03
0.19908700E+02 0.79290000E-02
0.12446800E+02 -0.93893000E-01
0.77782100E+01 0.79360000E-02
0.45800600E+01 0.54188300E+00
0.12906800E+01 -0.14974880E+01
0.59341400E+00 0.49485500E+00
0.14915800E+00 0.19905270E+01
0.71953000E-01 -0.12260370E+01
0.31752000E-01 -0.50930600E+00
S 10 1.00
0.22893200E+03 -0.72500000E-03
0.19908700E+02 0.59930000E-01
0.12446800E+02 -0.35495100E+00
0.77782100E+01 0.39029700E+00
0.45800600E+01 0.58574300E+00
0.12906800E+01 -0.33028560E+01
0.59341400E+00 0.36257170E+01
0.14915800E+00 -0.12367490E+01
0.71953000E-01 -0.10070470E+01
0.31752000E-01 0.13523460E+01
S 1 1.00
0.31752000E-01 1.0
P 9 1.00
0.24211700E+02 -0.15790000E-02
0.15133100E+02 0.27198000E-01
0.64472000E+01 -0.19146300E+00
0.17777600E+01 0.44765800E+00
0.89902000E+00 0.47772400E+00
0.44452200E+00 0.20581900E+00
0.18867400E+00 0.24352000E-01
0.78514000E-01 -0.58000000E-04
0.32195000E-01 0.33300000E-03
P 9 1.00
0.24211700E+02 -0.13200000E-03
0.15133100E+02 -0.65320000E-02
0.64472000E+01 0.56445000E-01
0.17777600E+01 -0.16106300E+00
0.89902000E+00 -0.18425800E+00
0.44452200E+00 -0.33610000E-01
0.18867400E+00 0.34454400E+00
0.78514000E-01 0.55957300E+00
0.32195000E-01 0.24675100E+00
P 9 1.00
0.24211700E+02 0.14700000E-03
0.15133100E+02 -0.13353000E-01
0.64472000E+01 0.10948000E+00
0.17777600E+01 -0.33625900E+00
0.89902000E+00 -0.36863600E+00
0.44452200E+00 0.21385400E+00
0.18867400E+00 0.68037900E+00
0.78514000E-01 0.30776100E+00
0.32195000E-01 0.12589000E-01
P 9 1.00
0.24211700E+02 0.23040000E-02
0.15133100E+02 -0.27297000E-01
0.64472000E+01 0.19764700E+00
0.17777600E+01 -0.80634700E+00
0.89902000E+00 -0.38745200E+00
0.44452200E+00 0.15168270E+01
0.18867400E+00 -0.11358200E+00
0.78514000E-01 -0.82861300E+00
0.32195000E-01 -0.24460000E-01
P 1 1.00
0.32195000E-01 1.0
D 8 1.00
0.29499800E+02 0.16770000E-02
0.74043700E+01 -0.18439000E-01
0.30595900E+01 0.10507600E+00
0.15820500E+01 0.29377000E+00
0.77483400E+00 0.36417800E+00
0.36305600E+00 0.29726500E+00
0.16104700E+00 0.15995800E+00
0.65620000E-01 0.38679000E-01
D 8 1.00
0.29499800E+02 -0.17860000E-02
0.74043700E+01 0.20130000E-01
0.30595900E+01 -0.12796900E+00
0.15820500E+01 -0.38078000E+00
0.77483400E+00 -0.27084100E+00
0.36305600E+00 0.26516300E+00
0.16104700E+00 0.53782000E+00
0.65620000E-01 0.27585300E+00
D 8 1.00
0.29499800E+02 0.30290000E-02
0.74043700E+01 -0.36282000E-01
0.30595900E+01 0.28155100E+00
0.15820500E+01 0.63842100E+00
0.77483400E+00 -0.38718500E+00
0.36305600E+00 -0.79623900E+00
0.16104700E+00 0.33751800E+00
0.65620000E-01 0.57154300E+00
D 1 1.00
0.65620000E-01 1.0
F 1 1.00
0.19606000E+01 1.0
F 1 1.00
0.55530000E+00 1.0
G 1 1.00
0.11907000E+01 1.0
! References:
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007).
****

!  Q=17., MEFIT, MCDHF+Breit+shift, Ref 43.
Rh 0
ECP28MDF 4 28
G-Komponente
1
2 1.000000 0.000000
S-G
2
2 12.194816 225.312054
2 5.405137 32.441582
P-G
4
2 11.280755 52.872826
2 10.927248 105.745526
2 5.090117 8.619344
2 4.851832 16.973459
D-G
4
2 9.136337 25.108501
2 8.964808 37.695731
2 3.643612 4.202584
2 3.636007 6.292790
F-G
2
2 8.616228 -9.673568
2 8.629435 -12.899847
! References:
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007).




