%mem=92GB
%nProcShared=24
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

1 1
C    -3.0203969707    -0.9344204812    0.9535411876
C    -4.1846691893    -1.0983789009    1.9334045979
C    -5.4992808578    -0.7314336848    1.167796615
H    -5.7429989827    -1.5620327446    0.4979464274
H    -6.2986593854    -0.6695968469    1.9148482453
C    -5.4172496546    0.5432660325    0.3616764626
C    -5.6555866968    1.8040932061    0.9231000087
H    -5.9625757537    1.8854042078    1.9619666533
C    -5.5319775779    2.9562217493    0.1431830418
H    -5.7474567487    3.927749804    0.5802595186
C    -5.0614258632    0.4720875589    -0.9898031954
H    -4.8853174018    -0.5026600673    -1.435825134
C    -4.2615661428    -2.5675669677    2.3865404668
H    -5.1202538179    -2.6996233572    3.0532260084
H    -4.3749193703    -3.2386025982    1.5319529516
H    -3.3574935332    -2.8555956042    2.9344767134
C    -3.998608373    -0.1874367296    3.1532266226
H    -4.835974584    -0.3282343833    3.8446755696
H    -3.0720722834    -0.4255455623    3.6851893442
H    -3.9610328421    0.8630504559    2.8634506445
C    0.3850246293    -2.120080503    1.1457464742
C    1.1101493967    -2.9683192923    2.1933766601
C    2.1301841388    -3.8946108087    1.4604745536
H    2.6432847686    -4.4778974901    2.2332417431
H    1.5655763523    -4.597921256    0.8411271215
C    3.137068536    -3.1605283723    0.6048332202
C    4.3833913869    -2.7688342343    1.1099608607
H    4.655665972    -3.0264919548    2.1299320601
C    5.2802086766    -2.0622669375    0.3062096907
H    6.2498530354    -1.7745267903    0.7027822926
C    2.8228505814    -2.8373611815    -0.7210575704
H    1.8731381111    -3.1623588624    -1.1305530828
C    0.049606284    -3.8475566444    2.8899039649
H    -0.4693225053    -4.4843079588    2.1686210107
H    0.5350422483    -4.4854131698    3.6361113139
H    -0.6935846716    -3.2278217352    3.4048571211
C    1.8154961014    -2.0873772664    3.2306959357
H    2.3358947089    -2.7240803128    3.9540674414
H    2.5453372538    -1.4218021072    2.7664217664
H    1.0912671491    -1.4742638314    3.77411583
O    -2.2698447968    0.088965018    1.1111581281
O    -2.8842047499    -1.8037017227    0.039750692
O    0.4086389626    -0.850611801    1.2858143379
O    -0.20666523    -2.7412410401    0.2094188134
Rh    -1.2530497182    -1.6969677731    -1.220009596
C    -2.2409270212    0.730970208    -2.4523025186
C    -2.9636863454    1.6053044392    -3.4792478364
C    -4.5010648515    1.4604464463    -3.2277500618
H    -4.8106831991    0.4735677289    -3.5860247444
H    -4.9975238465    2.2061657366    -3.8589881267
C    -4.92434242    1.6145655449    -1.7852956934
C    -5.1681668523    2.8653284496    -1.2024239687
H    -5.097677217    3.7657503255    -1.8059566791
C    -2.6374607714    1.0935210795    -4.8940808562
H    -3.1897160861    1.6832804555    -5.6333012501
H    -2.9142865937    0.0425914262    -5.0074571053
H    -1.5674206771    1.1946131687    -5.1081845718
C    -2.5290931817    3.071998846    -3.3413736157
H    -3.0540036436    3.6757621496    -4.0892969555
H    -1.4526031878    3.1770675882    -3.510898951
H    -2.7557649923    3.4699460454    -2.350310288
O    -1.6534902208    1.3460805516    -1.4993255833
O    -2.2795074344    -0.5288676268    -2.5858878096
C    1.2344243974    -0.5009131653    -2.1544515129
C    2.4828170232    -0.3879622785    -3.0325034745
C    3.2819389737    -1.7249427172    -2.9357613882
H    4.1645812332    -1.6144881718    -3.5756650404
H    2.6653722608    -2.5206398651    -3.3645728229
C    3.6970813859    -2.1044411048    -1.5324652756
C    4.9370008539    -1.7224195361    -1.0034833874
H    5.6393792146    -1.1708690212    -1.6225699826
C    2.0077852039    -0.1939794861    -4.4881558688
H    1.3845197888    -1.0314295781    -4.8127231937
H    2.8767505931    -0.1253897923    -5.1509696337
H    1.4280705897    0.7306021286    -4.5899389028
C    3.3540799496    0.7998715219    -2.604583278
H    4.2292535194    0.8619881403    -3.260011074
H    3.7044243924    0.6863278442    -1.576083844
H    2.8010451291    1.7405406724    -2.6787159059
O    1.0663497242    0.3935421963    -1.2554904453
O    0.440161243    -1.4632391823    -2.3799214857
Rh    -0.6057767215    0.3362649491    -0.0580291506
C    -0.2260574536    2.110268228    0.6774554786
C    1.1813749678    2.6186317736    0.7308956243
O    2.0142522043    1.7975298795    1.2304797958
C    3.4627398847    2.1319597448    1.2665087308
O    1.6091888201    3.70073419    0.176486106
H    3.5458394426    3.0821779017    1.7963557131
H    3.7742295766    2.2558010549    0.2284813033
C    4.1473405181    0.9867470623    1.9663622904
H    4.0172507279    0.0531817359    1.4153192641
H    5.2180113998    1.2070569825    2.0224333958
H    3.7640147225    0.8658259181    2.9829849844
C    -1.3054457118    4.3255993573    0.9840120172
O    -1.2538803265    2.9365476963    0.75343431
O    -0.5225236551    5.0761647315    0.4513014121
H    0.8453296014    4.3352414117    -0.0084045436
C    -2.4335953782    4.637405032    1.9042390858
H    -2.3333832366    5.6811200739    2.2089231537
H    -3.3732281378    4.5299495272    1.3484124723
C    -2.4469911161    3.6528003514    3.1152169895
C    -3.3328054961    4.208374876    4.2041521918
C    -4.464549924    3.6334957673    4.6091472991
H    -5.0694325468    4.0666944463    5.4004331798
H    -4.8241235275    2.7061351363    4.1708000584
H    -2.9927789257    5.1345423444    4.666453373
C    -1.0360675218    3.3617675719    3.6145593925
C    -0.5853400043    2.0342156394    3.693649544
C    0.7136157194    1.7490474789    4.1214097638
C    1.5830412785    2.7864978987    4.4639978738
C    1.146911396    4.1108723911    4.376851635
C    -0.1548241507    4.396477876    3.9561831134
H    -0.4792907826    5.4316881881    3.8958147232
H    1.8170922183    4.9240829045    4.6385125343
H    2.5936134647    2.5665108558    4.7952231749
H    1.0479630602    0.718230091    4.1654216349
H    -1.2526875726    1.2257493132    3.410442405
H    -2.8759326899    2.713601143    2.7597402296

C H O 0
cc-pVTZ
****
! Peterson et al., Ref 43.
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=25., MEFIT, MCDHF+Breit+shift, Ref 42.
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).


