%mem=156GB
%nProcShared=36
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

0 1
C    -3.6656522043    0.9452324479    -1.4165868955
C    -4.5669580445    0.7397253617    -2.6381958668
C    -5.9233166366    0.1431828623    -2.1478017945
H    -6.4377408592    0.9082373944    -1.5580198186
H    -6.531813254    -0.0480346001    -3.0391199176
C    -5.7811768123    -1.1166639855    -1.3258130272
C    -5.7803295128    -2.3869210253    -1.9163290197
H    -5.9285666659    -2.4821804139    -2.9885992074
C    -5.6086248725    -3.5288821987    -1.132293381
H    -5.623068232    -4.5107207959    -1.5968944734
C    -5.6113414988    -1.0247049237    0.0607451144
H    -5.6248997879    -0.0465018046    0.5292670496
C    -4.8276343377    2.120932565    -3.2724750907
H    -5.4982183416    2.0105730728    -4.1314622359
H    -5.2875360742    2.8037122736    -2.5534378058
H    -3.8925379892    2.5692301747    -3.6274591527
C    -3.9042096329    -0.1860979484    -3.6653089989
H    -4.5615728389    -0.2917225304    -4.5353419205
H    -2.945449867    0.2190860565    -4.0001961396
H    -3.7218119621    -1.1786977888    -3.2492445324
C    -1.1409024866    3.4552865064    -0.7380836872
C    -0.665801065    4.6487939039    -1.5726603342
C    -0.0832061162    5.7147143849    -0.5922643125
H    0.3431312391    6.5166947529    -1.2058774885
H    -0.9132044484    6.1441019181    -0.0227654995
C    0.9501125617    5.171231648    0.3655522683
C    2.3077009051    5.093277707    0.0296506606
H    2.6505914325    5.468589607    -0.9305123759
C    3.2247369023    4.5561078035    0.9339138608
H    4.2776180167    4.5311296626    0.6749339809
C    0.5454153854    4.7010383123    1.6199646206
H    -0.5029780346    4.7684941456    1.8928108833
C    -1.8878731633    5.2498579811    -2.294947241
H    -2.6588200183    5.5527349807    -1.5822337505
H    -1.5768320146    6.1276786826    -2.8716445065
H    -2.3251042746    4.5243318471    -2.9903115517
C    0.3833213464    4.2251210794    -2.6009968828
H    0.7016114197    5.0986438463    -3.1803863758
H    1.2607767183    3.7852299518    -2.1267748401
H    -0.0281790393    3.4871979584    -3.2929032198
O    -2.553987132    0.3183688295    -1.3989028051
O    -4.0831094583    1.7280266704    -0.5087032134
O    -0.5525637292    2.3322392581    -0.9015100104
O    -2.0938574275    3.673069584    0.0701459083
Rh    -2.8948809917    2.115457871    1.1401505598
C    -3.0786972184    -0.6521510074    1.9674960324
C    -3.6625958851    -1.8483772445    2.7278634978
C    -5.1670557633    -1.9943452513    2.3412208823
H    -5.6997969853    -1.1113870856    2.7071328474
H    -5.5540300283    -2.8612194068    2.889160572
C    -5.4139053295    -2.1566375504    0.859515465
C    -5.4223030524    -3.4163508573    0.2465856614
H    -5.2925610093    -4.3101520413    0.850802691
C    -3.5640443233    -1.5391703044    4.2359113751
H    -3.9856917508    -2.3708057238    4.8106738993
H    -4.1110694859    -0.6264709066    4.4865421355
H    -2.5187444939    -1.4112336892    4.5402472247
C    -2.8932270245    -3.134806969    2.4108171802
H    -3.3577270092    -3.9777202502    2.9338807106
H    -1.8588485788    -3.0551115962    2.7489422977
H    -2.8829735857    -3.3498427705    1.341300308
O    -2.0717459979    -0.8684403139    1.2151535498
O    -3.6325621339    0.4755214716    2.1468232989
C    -0.4193013292    1.8616004249    2.651184183
C    0.5520738999    2.0871353374    3.814490291
C    0.9360036094    3.5998242971    3.8454705066
H    1.6906103653    3.7225037586    4.6309497411
H    0.0519867964    4.168806102    4.1505655006
C    1.4476332254    4.1392746326    2.5302199305
C    2.8009778372    4.0761447705    2.1743360658
H    3.5253100831    3.6670031435    2.8731947863
C    -0.1685494426    1.7263766161    5.1277621355
H    -1.0738111925    2.3248931935    5.2576999345
H    0.4988392377    1.9100397049    5.976706844
H    -0.449906685    0.6669649822    5.1396833558
C    1.801549197    1.2126207287    3.6486557471
H    2.4723956811    1.3682047664    4.501008413
H    2.3438780913    1.4450445159    2.7303055911
H    1.530604356    0.1551435892    3.6096836621
O    0.0023438287    1.1288743306    1.6969833194
O    -1.5627177584    2.4108358004    2.7051014818
Rh    -1.2126664107    0.6583092707    0.124923872
C    0.1068497902    -0.5475213223    -0.6573874722
C    -0.2716676839    -1.5202768692    -1.7242488069
O    -0.8452113483    -2.6289232363    -1.2885998886
C    -1.5444535935    -3.4392834394    -2.2982895607
O    -0.2222125334    -1.1444049483    -2.8814551276
H    -0.8108506466    -3.7201382543    -3.0511818997
H    -2.3094698479    -2.8005799741    -2.7428323174
C    -2.1360596438    -4.6289471101    -1.5787783264
H    -2.8394334466    -4.3089022775    -0.8059956978
H    -2.6820485794    -5.2424031539    -2.3031927956
H    -1.3506630606    -5.2432284768    -1.1325950397
C    3.6934181944    2.1874992575    -2.2525992111
C    2.6090744874    1.2971225548    -2.2592111841
C    1.768230837    1.1607293647    -3.3502160439
C    2.0043896386    1.9549058301    -4.4773830662
C    3.0535103989    2.8718109895    -4.4957350262
C    3.8914031558    2.9848691254    -3.3908229498
I    2.2910675838    0.0428575612    -0.515471082
C    4.6567342763    2.2259414777    -1.1288185359
O    5.5784489569    3.180392915    -1.2428850087
C    6.6215734209    3.1775459609    -0.2427460846
O    4.6282187196    1.4295615551    -0.1969270486
H    0.9466946725    0.45717088    -3.3387115865
H    1.3505570405    1.8498681997    -5.3372520348
H    3.2275569472    3.4892819407    -5.3703093209
H    4.7259069548    3.6753584019    -3.3971456982
H    7.1698354134    2.2341813342    -0.2822870287
H    6.1926561056    3.3121110804    0.7519072095
H    7.267235095    4.0140300196    -0.5029457578
C    0.6588066319    -2.7852420835    1.5132435457
O    0.7096508218    -1.6436854642    1.0314698675
O    0.4491098666    -3.8873883335    0.8327439957
H    0.438318178    -3.6932936908    -0.1316666372
C    0.9109302077    -3.0003840639    2.9812053786
H    0.8403978663    -2.0324389163    3.4807647638
H    0.1480169006    -3.669808058    3.3887956915
C    2.3146962657    -3.6409820487    3.2173075183
C    2.5773192654    -3.7252165491    4.699539892
C    2.7058419424    -4.8697295468    5.3702312333
H    2.8925711315    -4.8855785559    6.4404561489
H    2.6328636737    -5.8339035063    4.8713745421
H    2.651446626    -2.7776871288    5.2323021948
C    3.3887842236    -2.8840517303    2.44871779
C    3.8397238471    -3.406504712    1.2330562121
C    4.7665873955    -2.7139546105    0.4533506186
C    5.2649946765    -1.4874093718    0.8915311437
C    4.8197058802    -0.953726062    2.1056162719
C    3.886603082    -1.6454801424    2.8780990135
H    3.5466749655    -1.2123686345    3.8135381687
H    5.1899498156    0.0100931447    2.4418234194
H    5.9745992008    -0.933085707    0.2859239693
H    5.0612868356    -3.1254924764    -0.5062157039
H    3.4414638703    -4.3455688235    0.8693661426
H    2.2716714709    -4.6587693712    2.8164709692
F    2.0159691902    -3.1121937127    -1.2638145121
P    2.3636491806    -4.2922193794    -2.3780756237
F    2.6725494669    -5.4543531874    -3.4669213889
F    1.4865463334    -3.469067756    -3.4839561051
F    3.7000553433    -3.4650609109    -2.8097890623
F    3.2191563565    -5.1018048138    -1.248364093
F    1.0002936955    -5.0761478683    -1.887615287

C H O F P 0
cc-pVTZ
****
! basis set for ECP28MDF by K.A. Peterson et al, Ref 42.
I 0
S 12 1.00
0.55465000E+04 0.15600000E-03
0.83821400E+03 0.98600000E-03
0.18218700E+03 0.27920000E-02
0.31212300E+02 -0.43251000E-01
0.19531400E+02 0.23413400E+00
0.82409900E+01 -0.75094300E+00
0.21945500E+01 0.88296800E+00
0.11091100E+01 0.46206100E+00
0.37464100E+00 0.22286000E-01
0.17708000E+00 -0.43530000E-02
0.81061000E-01 0.11020000E-02
0.10010000E+00 0.00000000E+00
S 12 1.00
0.55465000E+04 -0.73000000E-04
0.83821400E+03 -0.50800000E-03
0.18218700E+03 -0.11580000E-02
0.31212300E+02 0.12193000E-01
0.19531400E+02 -0.87854000E-01
0.82409900E+01 0.33820000E+00
0.21945500E+01 -0.57655000E+00
0.11091100E+01 -0.40929800E+00
0.37464100E+00 0.56745900E+00
0.17708000E+00 0.61248900E+00
0.81061000E-01 0.14323100E+00
0.10010000E+00 0.00000000E+00
S 1 1.00
0.37464100E+00 1.0
S 1 1.00
0.17708000E+00 1.0
S 1 1.00
0.10010000E+00 1.0
P 11 1.00
0.18898800E+03 0.58500000E-03
0.21286800E+02 0.36923000E-01
0.10039600E+02 -0.23532400E+00
0.34518000E+01 0.34148300E+00
0.19745600E+01 0.53478800E+00
0.10242000E+01 0.26514100E+00
0.44943700E+00 0.25787000E-01
0.18664800E+00 0.52200000E-03
0.73481000E-01 0.60600000E-03
0.59810000E+00 0.00000000E+00
0.96180000E-01 0.00000000E+00
P 11 1.00
0.18898800E+03 -0.25600000E-03
0.21286800E+02 -0.11682000E-01
0.10039600E+02 0.83192000E-01
0.34518000E+01 -0.15697000E+00
0.19745600E+01 -0.22451800E+00
0.10242000E+01 -0.11445100E+00
0.44943700E+00 0.37535600E+00
0.18664800E+00 0.57513600E+00
0.73481000E-01 0.24591700E+00
0.59810000E+00 0.00000000E+00
0.96180000E-01 0.00000000E+00
P 1 1.00
0.59810000E+00 1.0
P 1 1.00
0.96180000E-01 1.0
D 9 1.00
0.13266200E+03 0.57200000E-03
0.37605400E+02 0.44020000E-02
0.10389100E+02 -0.40922000E-01
0.64901700E+01 0.99661000E-01
0.34545100E+01 0.32266300E+00
0.18441300E+01 0.40034300E+00
0.96247800E+00 0.26830600E+00
0.47285300E+00 0.84847000E-01
0.19320000E+00 0.76320000E-02
D 1 1.00
0.47285300E+00 1.0
D 1 1.00
0.19320000E+00 1.0
F 1 1.00
0.40640000E+00 1.0
! References:
! [42] K.A. Peterson, B.C. Shepler, D. Figgen, H. Stoll, J. Phys. Chem. A 110, 13877 (2006).
****
! 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.
I 0
ECP28MDF 4 28
G-Komponente
1
2 1.000000 0.000000
S-G
3
2 40.033376 49.989649
2 17.300576 281.006556
2 8.851720 61.416739
P-G
4
2 15.720141 67.416239
2 15.208222 134.807696
2 8.294186 14.566548
2 7.753949 28.968422
D-G
4
2 13.817751 35.538756
2 13.587805 53.339759
2 6.947630 9.716466
2 6.960099 14.977500
F-G
4
2 18.522950 -20.176618
2 18.251035 -26.088077
2 7.557901 -0.220434
2 7.597404 -0.221646
! References:
! [42] K.A. Peterson, B.C. Shepler, D. Figgen, H. Stoll, J. Phys. Chem. A 110, 13877 (2006).
!  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).


