%mem=22GB
%nProcShared=12
%chk=SP-D3BJ1-RhRhC-COOMe-Ph-t1-NBO.chk
#B3LYP/GenECP Pop=(NBORead,SaveNBO)  SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ

SP

0 1
C    1.9378879393    0.5635997621    -0.2211011098
C    3.0749106261    -0.2909891849    -0.1404388471
C    2.9258434985    -1.6676474776    0.187173855
C    4.0376682161    -2.4907198683    0.2859209231
C    5.3159450287    -1.9733906791    0.0463962038
C    5.4907651203    -0.6219051116    -0.2838613313
C    4.3892463111    0.2121348515    -0.3677379801
H    1.9347113837    -2.0543209155    0.3704598076
H    3.9164175334    -3.5373771896    0.5455780791
H    6.1822892039    -2.6241208737    0.1185500471
H    6.4860185158    -0.2311488913    -0.4680840123
H    4.5245942636    1.2569431738    -0.6262792963
C    2.183117879    2.0077268655    -0.4432936975
O    2.1723340915    2.519375758    -1.5493883168
O    2.3733284217    2.6659075714    0.7064278239
C    2.4388442115    4.1048188524    0.6062987911
H    1.5008891335    4.4910087612    0.2012711086
H    3.2708399914    4.4043129073    -0.0343181803
H    2.5911706764    4.4571565074    1.6250758919
Rh    -0.0051378463    0.0740052282    -0.0784513966
O    -0.5339203873    1.0108702254    -1.8374677303
C    -1.7514282444    1.0157244318    -2.2250891416
C    -2.0378945903    1.7749669657    -3.4974407323
O    -0.451537073    1.8102374362    0.9445291699
C    -1.648223407    2.032315189    1.3352426146
O    -2.6443112658    1.2661220505    1.1623132232
Rh    -2.3842760689    -0.5166414638    0.1519534369
O    -1.9032238066    -1.461570008    1.9238478
C    -0.6966852468    -1.4698504218    2.3122611769
C    -0.3656690037    -2.1899052112    3.5964695988
O    0.2186838753    -1.6952064422    -1.1194271889
C    -0.7878368643    -2.4648019513    -1.2975534533
C    -0.5250637991    -3.7212159672    -2.0909014458
O    0.290149489    -0.9233540084    1.7080933812
C    -1.8667839593    3.3194497341    2.0925462369
O    -1.9673389441    -2.2555910167    -0.8825351309
O    -2.7265697552    0.4625070761    -1.629908242
H    -2.0056828323    2.8493027198    -3.2837642969
H    -3.0253574425    1.5179560492    -3.8836251235
H    -1.2692946    1.5608433764    -4.2442341281
H    -2.9307597441    3.5519738481    2.1563604673
H    -1.3272099803    4.1363262491    1.6066455929
H    -1.4639102426    3.208300134    3.1055660877
H    0.3712866867    -4.2202110333    -1.7123546881
H    -1.3817183585    -4.3945892895    -2.0408860664
H    -0.33807228    -3.4509455301    -3.1359487596
H    -1.272906646    -2.5599395227    4.075531785
H    0.3027785682    -3.0293889984    3.3781776834
H    0.1647587238    -1.5124946684    4.2722645098

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).

$nbo nlmo bndidx $end


