36
TS11a   SCF Done:  E(RM06) =  -971.9124892
C         -3.32160       -0.01680       -0.13640
C         -3.58990        1.42790        0.28970
H         -3.39190        2.12010       -0.53700
H         -4.64090        1.53900        0.57840
H         -2.97120        1.72760        1.14190
C         -4.25870       -0.41580       -1.28860
H         -4.05610       -1.43570       -1.63640
H         -5.30260       -0.36960       -0.95940
H         -4.13510        0.26500       -2.13830
C         -3.43520       -1.02920        1.01820
H         -4.44130       -1.42630        1.17150
H         -3.08780       -0.60550        1.96900
C         -2.48210       -2.13590        0.63100
O         -2.41590       -3.27410        1.04480
O         -1.61470       -1.68370       -0.32010
C         -0.83310        0.54110        0.16860
H         -0.81790        0.39160        1.24640
C         -0.25490        1.69330       -0.35010
O          3.44390       -0.61500        1.35040
C          3.65980       -1.18680        0.26060
O          2.88280       -1.11970       -0.77740
C          4.90240       -2.03400        0.06880
H          5.49320       -1.63060       -0.76050
H          5.50680       -2.05120        0.97710
H          4.61040       -3.05430       -0.20100
Pd         1.17900        0.06480       -0.54150
C         -1.84540       -0.26810       -0.59040
H         -1.72950       -0.13120       -1.66780
C          0.34710        2.73640        0.54290
O          0.31290        2.63030        1.76550
H         -0.46080        1.99240       -1.37770
C          0.97230        3.91640       -0.15240
H          0.20850        4.44790       -0.73450
H          1.42070        4.59520        0.57570
H          1.73250        3.56870       -0.86260
H          1.79210        0.20400        0.84640
36
TS10a   SCF Done:  E(RM06) =  -971.8776305
C         -2.87600       -1.07020        0.77100
C         -1.50120       -1.59950        1.18710
H         -1.16640       -1.12360        2.11620
H         -1.55550       -2.68010        1.36090
H         -0.73960       -1.41690        0.42070
C         -3.92710       -1.41750        1.83830
H         -4.91240       -1.01260        1.57740
H         -4.02190       -2.50460        1.93780
H         -3.63730       -1.00690        2.81210
C         -3.33560       -1.57330       -0.60920
H         -3.87620       -2.52240       -0.58840
H         -2.49360       -1.67600       -1.30600
C         -4.22430       -0.46470       -1.12290
O         -5.05820       -0.49550       -2.00510
O         -3.97100        0.68460       -0.43830
C         -1.61970        1.01720       -0.02620
H         -1.34480        0.68280       -1.02460
C         -0.78350        1.79290        0.66850
O          3.05660       -1.14930       -1.27240
C          3.51880       -1.63290       -0.18780
O          3.18610       -1.06590        0.91900
C          4.45220       -2.80300       -0.18670
H          4.25320       -3.44490       -1.04820
H          5.48090       -2.42990       -0.26270
H          4.35730       -3.36730        0.74390
Pd         2.03110        0.37510       -0.07290
C         -2.89540        0.47820        0.53300
H         -3.18690        1.01660        1.43750
C          0.54890        2.20870        0.12980
O          0.91300        1.76740       -1.05850
H         -1.02780        2.13950        1.66980
C          1.06210        3.57130        0.56230
H          0.96710        3.71100        1.64230
H          2.10230        3.70190        0.25770
H          0.44210        4.32460        0.06000
H          1.40390        1.37990        1.04590
44
TS9a-oxd   SCF Done:  E(RM06) =  -1200.869165
C         -3.64420        0.56590       -0.00930
C         -3.74370        2.02610        0.43550
H         -3.45400        2.70210       -0.37730
H         -4.77800        2.25570        0.71310
H         -3.10770        2.23800        1.30150
C         -4.62680        0.29190       -1.15980
H         -4.54570       -0.73970       -1.52160
H         -5.65530        0.45400       -0.81970
H         -4.43070        0.96580       -2.00110
C         -3.86400       -0.44190        1.13560
H         -4.90840       -0.71980        1.29390
H         -3.46070       -0.07320        2.08740
C         -3.04870       -1.64510        0.72350
O         -3.10850       -2.79140        1.11580
O         -2.14810       -1.28150       -0.22730
C         -1.11620        0.85200        0.26160
H         -0.97940        0.58930        1.31030
C         -0.46820        1.93470       -0.26650
O          0.67490       -1.93020        0.87240
C          0.45780       -2.24540       -0.31330
O          0.61340       -1.39170       -1.28800
C         -0.00900       -3.62720       -0.69470
H          0.72900       -4.35940       -0.35080
H         -0.95160       -3.82340       -0.17410
H         -0.15400       -3.72700       -1.77180
Pd         1.24050        0.33400       -0.37220
C         -2.20730        0.14190       -0.48560
H         -2.08260        0.27650       -1.56130
C          0.52250        2.79430        0.50920
O          1.79950        2.16540        0.28830
H         -0.69060        2.23940       -1.28990
C          0.55330        4.23140        0.02460
H         -0.41860        4.70880        0.19680
H          1.31960        4.79320        0.56760
H          0.78070        4.26570       -1.04690
H          0.29370        2.74380        1.58160
H          1.64010        1.52360       -1.27340
O          3.12210       -0.35940       -0.61530
C          3.79830       -0.54050        0.50380
O          3.38180       -0.27980        1.63260
C          5.16670       -1.14300        0.24950
H          5.74790       -1.13970        1.17370
H          5.04450       -2.17380       -0.10120
H          5.69370       -0.58470       -0.52970
44
TS9a-meta   SCF Done:  E(RM06) =  -1200.924368
C         -3.33940       -0.92770        0.27620
C         -3.49770       -2.44970        0.28690
H         -3.56800       -2.82460        1.31480
H         -4.41770       -2.73180       -0.23740
H         -2.66350       -2.95710       -0.20710
C         -4.58790       -0.26750        0.88680
H         -4.48710        0.82350        0.92990
H         -5.47500       -0.50330        0.28870
H         -4.75460       -0.63240        1.90670
C         -3.06420       -0.34320       -1.12470
H         -3.95930       -0.14330       -1.71820
H         -2.39750       -0.98590       -1.71440
C         -2.31760        0.93860       -0.82920
O         -2.15600        1.91560       -1.53470
O         -1.80520        0.88820        0.42350
C         -0.84240       -1.26400        0.89090
H         -0.73000       -1.81320       -0.04160
C          0.16460       -1.24390        1.76840
O          0.86750        2.43350       -0.82760
C          0.61900        2.85910        0.35720
O          1.03150        2.12450        1.32600
C         -0.15200        4.11190        0.58370
H          0.26550        4.91970       -0.02490
H         -1.18140        3.93480        0.25120
H         -0.14420        4.38530        1.64050
Pd         1.63370        0.66130       -0.04930
C         -2.08050       -0.42970        1.03940
H         -2.28500       -0.21850        2.09120
C          1.48920       -1.91510        1.49760
O          2.41140       -0.99050        0.86330
H          0.08540       -0.65910        2.68530
C          2.15040       -2.44160        2.76560
H          1.51080       -3.18970        3.24890
H          3.11270       -2.90700        2.52880
H          2.32290       -1.62060        3.47110
H          1.31790       -2.74510        0.79750
H          2.48590       -1.28530       -0.52930
O          2.19060       -0.82690       -1.47910
C          1.19110       -1.48000       -2.16260
O          0.24350       -0.85930       -2.59740
C          1.43600       -2.95030       -2.34300
H          0.56750       -3.41600       -2.81000
H          2.31910       -3.08880       -2.97690
H          1.64760       -3.42100       -1.37770
44
TS9a-CMD   SCF Done:  E(RM06) =  -1200.962791
C         -3.54290        0.92180        0.08590
C         -3.42550        2.37810        0.53820
H         -3.11430        3.02140       -0.29300
H         -4.39940        2.73240        0.89330
H         -2.70490        2.49960        1.35350
C         -4.63510        0.78490       -0.98820
H         -4.70990       -0.24520       -1.35570
H         -5.60820        1.07040       -0.57380
H         -4.41860        1.43690       -1.84170
C         -3.80700       -0.06030        1.24330
H         -4.86350       -0.20000        1.48340
H         -3.28500        0.23960        2.16120
C         -3.19390       -1.35530        0.76420
O         -3.37960       -2.48860        1.15800
O         -2.33300       -1.10330       -0.25410
C         -0.98340        0.86260        0.18450
H         -0.83250        0.57090        1.22280
C         -0.24360        1.87750       -0.35580
O          0.30950       -2.26360        1.03410
C          0.10950       -2.47920       -0.17050
O          0.38220       -1.63730       -1.13390
C         -0.51050       -3.78130       -0.63530
H          0.06430       -4.61920       -0.22800
H         -1.52440       -3.83610       -0.22500
H         -0.55330       -3.85630       -1.72370
Pd         1.20400        0.11390       -0.57160
C         -2.21140        0.32330       -0.49280
H         -2.14430        0.45910       -1.57340
C          0.88090        2.57810        0.40050
O          2.05170        1.90850       -0.11920
H         -0.48240        2.25440       -1.35020
C          0.95570        4.06740        0.13320
H          0.04580        4.55850        0.49760
H          1.81740        4.50000        0.65190
H          1.05480        4.25930       -0.94070
H          0.79070        2.37550        1.47500
H          2.87690        1.39890        0.60950
O          3.06100       -0.85890       -0.39580
C          3.87560       -0.41460        0.47620
O          3.75980        0.71340        1.07710
C          5.04040       -1.28630        0.85430
H          5.90610       -0.67360        1.11550
H          4.75340       -1.87310        1.73570
H          5.28410       -1.97570        0.04380
52
TS8c-2   SCF Done:  E(RM06) =  -2081.722293
Pd        -0.99760        0.18070       -0.81060
C          3.19010        0.96250        0.58100
C          4.36790       -0.04890        0.69650
C          5.31660        0.10830       -0.50150
H          5.80440        1.08990       -0.48020
H          6.09780       -0.66140       -0.48710
H          4.77020        0.02050       -1.44870
C          5.12720        0.20030        2.00840
H          4.48460        0.00510        2.87580
H          6.00700       -0.45030        2.08170
H          5.46690        1.24130        2.06580
C          3.81550       -1.51030        0.69150
H          4.50280       -2.20060        1.18420
H          3.69340       -1.84830       -0.34730
C          2.45640       -1.64520        1.31860
O          2.10660       -2.49140        2.12860
O          1.53820       -0.75670        0.90210
Na        -0.82220       -1.46520        1.55840
C         -3.32440       -1.66360       -0.53670
O         -3.04790       -1.70720        0.69700
O         -2.74670       -0.90750       -1.39200
C          1.95180        0.30910       -0.02020
H          2.90980        1.34280        1.57060
H          3.48090        1.82070       -0.03250
C          0.72020        1.17560       -0.08310
C          0.67560        2.32400       -0.94180
O         -0.26090        3.21310       -0.83830
H          2.17190       -0.14580       -0.98920
C         -4.39890       -2.58900       -1.07200
O         -2.01020        1.74750        0.10340
H         -5.22270       -2.66220       -0.35670
H         -4.76970       -2.25730       -2.04440
H         -3.96210       -3.58920       -1.18560
O         -0.25500       -2.82270       -0.26590
O          0.11360       -1.21480       -1.81370
H          0.36820        1.42300        0.91740
O          1.59050        2.47360       -1.86860
C          1.43720        3.56110       -2.82410
H          1.47060        4.51900       -2.30230
H          2.28430        3.45750       -3.49990
H          0.49340        3.44730       -3.36090
C          0.25150       -2.40900       -1.32790
C          1.16460       -3.30840       -2.13860
H          0.89960       -4.35720       -1.98560
H          1.13240       -3.06010       -3.20220
H          2.19230       -3.15830       -1.78330
P         -2.36460        1.56500        1.68680
O         -1.33550        0.63800        2.34620
O         -3.79820        0.76970        1.64670
O         -2.60380        2.92910        2.29030
H         -3.62390       -0.16160        1.36490
H         -1.08000        2.75080       -0.30110
37
TS8b-3   SCF Done:  E(RM06) =  -1059.64049
C          2.70438       -0.21511        0.83681
C          3.89115        0.67088        1.31434
H          3.59568        1.31805        2.14703
H          4.69403        0.01205        1.66294
H          4.28001        1.29321        0.50272
C          2.23865       -1.10975        2.00133
H          1.37009       -1.70994        1.71104
H          3.04624       -1.78552        2.30162
H          1.95775       -0.50317        2.86950
C          3.11273       -1.07414       -0.36695
H          3.79730       -1.87657       -0.07989
H          3.61676       -0.47154       -1.13327
C          1.84178       -1.63585       -0.98056
O          1.81432       -2.71316       -1.63027
O          0.80201       -0.91480       -0.77957
C          1.61845        0.76001        0.47814
Pd        -1.07532        0.95640        0.12984
Na        -0.56512       -2.50437       -1.67832
C          1.66364        1.74280       -0.64365
H          2.27656        2.59180       -0.29440
H          2.16858        1.32272       -1.51582
C          0.24761        2.19810       -1.00747
H         -0.01570        2.09781       -2.06045
C         -0.51438        3.03760       -0.19403
H          1.03602        1.08619        1.33764
C         -2.57508       -1.69100        0.59502
O         -2.40837       -1.97426       -0.62626
O         -2.17405       -0.62115        1.16269
C         -3.27979       -2.71208        1.47453
H         -2.58214       -3.53329        1.68204
H         -3.60086       -2.27727        2.42368
H         -4.13972       -3.13593        0.94722
C         -1.64919        3.88944       -0.71254
H         -2.46197        3.96462        0.01869
H         -1.29731        4.91283       -0.91257
H         -2.06180        3.48581       -1.64322
H         -0.06948        3.38332        0.74212
38
TS8a-1-CMD   SCF Done:  E(RM06) =  -1134.807671
C          1.86060       -1.47050        0.54210
H          1.83320       -2.41310       -0.01920
H          2.14550       -1.73610        1.57440
C          2.98800       -0.56870       -0.03960
C          4.29580       -1.38040        0.07250
H          4.21330       -2.32920       -0.47180
H          5.13590       -0.81980       -0.35330
H          4.53530       -1.60910        1.11800
C          2.73520       -0.27430       -1.52800
H          1.82080        0.30950       -1.68080
H          3.56240        0.30500       -1.95470
H          2.65200       -1.21250       -2.09070
C          3.20220        0.74100        0.78030
H          4.08740        1.23900        0.36640
H          3.42090        0.47270        1.81890
C          2.06210        1.76210        0.77170
O          1.82050        2.39380       -0.30320
O          1.37630        1.91120        1.83800
Na        -0.35410        2.63010        0.49710
C          0.47020       -0.90830        0.66880
H          0.40560        0.04530        1.18420
C         -0.69800       -1.69310        0.68380
Pd        -0.47180       -0.72630       -1.26260
C         -2.50280        1.23210       -0.50950
O         -1.44710        1.24590       -1.24140
C         -3.84370        0.90520       -1.11190
H         -4.60760        1.57980       -0.71450
H         -3.81460        0.96180       -2.20150
H         -4.10910       -0.11320       -0.80540
O         -2.40720        1.41230        0.74970
C         -1.92940       -1.31540        1.43470
O         -3.05620       -1.88880        1.08120
H         -0.67500       -2.71050        0.27910
C         -1.69400       -1.13450        2.96980
H         -0.85060       -0.47250        3.18570
H         -2.60700       -0.71830        3.40360
H         -1.49980       -2.11700        3.41470
H         -2.01970       -0.15050        1.15410
38
TS8a-1-a   SCF Done:  E(RM06) =  -1134.850015
C          1.87380        1.59050       -0.32180
C          2.59100        0.58080       -1.26000
C          0.37130        1.66580       -0.36650
C         -0.39710        1.84490        0.77930
O          0.89960       -0.97590        1.08530
H          2.23650        2.59260       -0.59640
H          2.19310        1.42300        0.71360
C          2.13880       -0.89310       -1.00550
C          4.10160        0.69860       -0.98910
H          4.66630        0.04120       -1.66010
H          4.44510        1.72690       -1.15190
H          4.34280        0.41770        0.04230
C          2.30500        0.91110       -2.73360
H          2.64610        1.92500       -2.97470
H          2.83140        0.21070       -3.39260
H          1.23550        0.84540       -2.96390
C          2.02490       -1.22450        0.46350
O          2.98170       -1.68990        1.11880
C         -2.58030       -1.73750       -1.00980
O         -1.70920       -2.06910       -0.11390
O         -2.58610       -0.57090       -1.48790
H          1.16920       -1.07060       -1.48150
H          2.87170       -1.56730       -1.45700
Pd        -0.73460       -0.19360        0.10620
Na         1.77530       -1.60130        3.08640
C         -1.87850        2.19590        0.80150
H          0.09850        1.81360        1.75050
C         -2.10860        3.64060        0.27400
H         -3.18700        3.82740        0.23570
H         -1.65770        4.35600        0.97240
H         -1.68200        3.80100       -0.72310
H         -2.27660        1.52310       -0.05150
C         -3.58890       -2.77220       -1.42930
H         -4.32200       -2.89690       -0.62340
H         -4.10770       -2.45970       -2.33800
H         -3.09800       -3.73710       -1.58650
H         -0.08620        1.86950       -1.33560
O         -2.48240        1.91500        1.96870
38
TS8a-1   SCF Done:  E(RM06) =  -1134.864154
C         -2.87870       -0.62730       -1.28780
H         -3.44570       -1.54500       -1.48730
H         -2.77370       -0.09040       -2.24120
C         -3.72720        0.26590       -0.32280
C         -5.15490        0.31940       -0.90150
H         -5.59720       -0.68360       -0.93800
H         -5.80280        0.95140       -0.28240
H         -5.15580        0.72760       -1.91970
C         -3.78070       -0.36610        1.07720
H         -2.79460       -0.40080        1.54720
H         -4.44620        0.20850        1.73240
H         -4.16550       -1.39190        1.01660
C         -3.21050        1.73540       -0.26780
H         -3.90830        2.30280        0.36000
H         -3.24850        2.15460       -1.27870
C         -1.80740        1.97090        0.29510
O         -1.63500        1.88810        1.55350
O         -0.86760        2.24620       -0.52150
Na         0.61030        2.22270        1.22560
C         -1.52280       -0.98470       -0.76790
H         -0.81870       -0.16340       -0.65200
C         -1.11820       -2.21360       -0.42270
Pd         1.80590       -0.74970       -0.01090
C          3.20600        1.30950       -0.47540
O          3.11710        0.32720       -1.28490
C          3.97760        2.54090       -0.82670
H          4.64420        2.35400       -1.67050
H          3.26580        3.32960       -1.10080
H          4.54530        2.88550        0.04220
O          2.58370        1.22640        0.64760
C          0.18570       -2.47940        0.26580
O          0.54030       -1.65840        1.25160
H         -1.74820       -3.08680       -0.58490
C          0.59060       -3.93530        0.41220
H          0.53420       -4.46150       -0.54450
H          1.59810       -4.01380        0.82500
H         -0.11870       -4.40370        1.10600
H          1.18670       -2.08410       -0.74680
38
TS8a   SCF Done:  E(RM06) =  -1134.8967
C          3.18030       -0.52630        0.14030
C          4.08010        0.56140       -0.48430
H          4.29810        1.35280        0.24160
H          5.03080        0.11150       -0.79160
H          3.62030        1.01860       -1.36550
C          3.92090       -1.17110        1.32580
H          3.31360       -1.94590        1.80340
H          4.85620       -1.62690        0.98340
H          4.16750       -0.41670        2.08180
C          2.79440       -1.59520       -0.89930
H          3.61820       -2.28180       -1.11660
H          2.49420       -1.13800       -1.85120
C          1.58930       -2.34430       -0.36080
O          1.13760       -3.38560       -0.89620
O          1.03060       -1.78250        0.65870
C          1.09180        0.95330       -0.20000
H          1.35370        1.01350       -1.25510
C          0.25980        1.98440        0.36510
O         -2.41150       -1.53720       -0.37480
C         -3.40620       -0.83590        0.01660
O         -3.26880        0.38590        0.32420
C         -4.75990       -1.49660        0.12630
H         -4.97350       -2.06190       -0.78630
H         -4.73940       -2.20890        0.95990
H         -5.54840       -0.76250        0.30320
Na        -0.90750       -3.03650        0.14480
Pd        -1.00710        0.43180       -0.00410
C          1.87200        0.09660        0.61960
H          1.75800        0.22350        1.69350
C          0.03680        3.26710       -0.40400
O         -1.18360        3.84010        0.09200
H          0.32030        2.14700        1.44610
C          1.20680        4.23750       -0.21570
H          2.13490        3.80380       -0.60450
H          1.01450        5.17520       -0.75210
H          1.34390        4.46600        0.84770
H         -0.06930        3.03580       -1.47460
H         -1.31530        4.68230       -0.37450
55
TS7e-CMD-SS-M06   SCF Done:  E(RM06) =  -1481.810919
C          2.43840        0.10440       -0.66000
C          3.23360       -0.14480       -1.94890
H          3.36050        0.78630       -2.51920
H          4.22760       -0.55440       -1.74110
H          2.71100       -0.86850       -2.58980
C          3.03450        1.29650        0.12870
H          2.29140        1.65440        0.84960
H          3.19300        2.12490       -0.58640
C          2.47670       -1.20600        0.14630
H          3.48190       -1.31850        0.57820
H          2.36640       -2.05750       -0.53620
C          1.47550       -1.40590        1.27140
O          1.19260       -2.60670        1.55920
O          0.95430       -0.40610        1.83910
C          0.19520        1.48210       -0.45300
H          0.38870        1.72100        0.59270
C         -0.96910        1.98740       -1.04520
H         -1.07020        1.97790       -2.13610
C         -1.83130        2.95650       -0.28020
O         -1.08010        4.16780       -0.26840
O          0.40760       -2.15460       -1.88360
C         -0.38870       -2.80490       -1.15060
O         -1.25120       -2.25040       -0.38950
C         -0.29840       -4.29750       -1.13990
H         -0.03640       -4.67500       -2.13250
H          0.51060       -4.57120       -0.44910
H         -1.22820       -4.75200       -0.78840
Na        -0.94300       -1.89850        2.08070
Pd        -1.15020       -0.12290       -0.61210
C          1.01410        0.51600       -1.16020
H          0.99680        0.73080       -2.24100
H          0.46110       -0.73530       -1.40650
O         -2.63650       -0.36290        2.01400
C         -3.44270       -0.04930        1.12100
O         -3.15580        0.03210       -0.13260
C         -4.85760        0.32980        1.45990
H         -5.17820       -0.15590        2.38620
H         -4.88760        1.41790        1.61350
H         -5.54590        0.08820        0.64430
H         -1.94610        2.58030        0.75400
C         -3.18860        3.16080       -0.91450
H         -3.07210        3.52630       -1.94400
H         -3.76040        2.22560       -0.93280
H         -3.76330        3.90470       -0.34720
H         -1.63290        4.84310        0.15600
C          4.31470        1.10930        0.95290
C          4.60370        2.42750        1.66440
C          5.54990        0.68370        0.16950
H          4.83540        3.21820        0.93400
H          3.74510        2.76510        2.26080
H          5.46680        2.33370        2.33700
H          6.44670        0.76610        0.79940
H          5.50040       -0.35370       -0.18290
H          5.70060        1.33320       -0.70690
H          4.11050        0.35260        1.72990
55
TS7e-CMD-SS-BP86   SCF Done:  E(RM06) =  -1481.800996
C          2.46970        0.02590       -0.64170
C          3.25960       -0.33420       -1.92670
H          3.41800        0.55910       -2.55770
H          4.24530       -0.76200       -1.68830
H          2.70830       -1.08610       -2.51910
C          3.07930        1.28240        0.06640
H          2.33920        1.66400        0.78710
H          3.20750        2.07080       -0.70390
C          2.48820       -1.23520        0.26930
H          3.48470       -1.30540        0.74340
H          2.39120       -2.13710       -0.35460
C          1.44280       -1.34200        1.38440
O          1.05770       -2.52700        1.69910
O          0.99250       -0.27880        1.94060
C          0.20480        1.40350       -0.42810
H          0.39870        1.60700        0.62930
C         -0.93940        1.96050       -1.04990
H         -0.99180        2.00510       -2.14870
C         -1.82690        2.92750       -0.28660
O         -1.07270        4.16670       -0.25820
O          0.51640       -2.26890       -1.78910
C         -0.36060       -2.87060       -1.07950
O         -1.30130       -2.26110       -0.43020
C         -0.28170       -4.37080       -0.93630
H          0.15390       -4.82740       -1.83770
H          0.39010       -4.56910       -0.08110
H         -1.26960       -4.80250       -0.71680
Na        -0.98160       -1.57180        2.25290
Pd        -1.16020       -0.16050       -0.66150
C          1.03660        0.43900       -1.15980
H          1.04540        0.67960       -2.23970
H          0.50930       -0.82770       -1.38180
O         -2.73160       -0.15630        2.01120
C         -3.51420        0.01270        1.04050
O         -3.16740       -0.01870       -0.22090
C         -4.98090        0.33380        1.26760
H         -5.60420        0.00760        0.42080
H         -5.33090       -0.12830        2.20390
H         -5.07710        1.43140        1.36250
H         -1.96050        2.54600        0.74820
C         -3.19130        3.12130       -0.95040
H         -3.06240        3.49870       -1.98100
H         -3.74740        2.16990       -0.98230
H         -3.78930        3.85570       -0.38120
H         -1.64490        4.82320        0.19640
C          4.39460        1.15600        0.87670
C          4.70270        2.53580        1.49570
C          5.61850        0.65770        0.08800
H          4.91930        3.28050        0.70550
H          3.85170        2.91460        2.09130
H          5.58570        2.48320        2.15860
H          6.53860        0.77420        0.69060
H          5.53880       -0.40900       -0.18180
H          5.75160        1.23710       -0.84520
H          4.20790        0.45350        1.71370
55
TS7e-CMD-SS   SCF Done:  E(RM06) =  -1481.807583
C          2.45630        0.05010       -0.63750
C          3.24570       -0.21760       -1.94130
H          3.41170        0.71230       -2.49750
H          4.21780       -0.66970       -1.73840
H          2.69100       -0.90920       -2.58550
C          3.08860        1.22470        0.17330
H          2.36300        1.55620        0.91710
H          3.23450        2.06610       -0.51990
C          2.45750       -1.27730        0.16320
H          3.45080       -1.41580        0.60410
H          2.32670       -2.11560       -0.52320
C          1.43690       -1.46180        1.28350
O          1.12930       -2.66490        1.57190
O          0.91930       -0.45160        1.84990
C          0.24220        1.49300       -0.39050
H          0.44530        1.68570        0.65650
C         -0.88630        2.07310       -0.98590
H         -0.96380        2.09880       -2.07390
C         -1.73090        3.07490       -0.22920
O         -0.95690        4.29000       -0.25960
O          0.40020       -2.08110       -1.93950
C         -0.42940       -2.73970       -1.24000
O         -1.29720       -2.18280       -0.47730
C         -0.36660       -4.24190       -1.24940
H          0.05330       -4.60810       -2.18780
H          0.29790       -4.53500       -0.42740
H         -1.35350       -4.67340       -1.07040
Na        -0.98850       -1.90420        2.01720
Pd        -1.17100       -0.05990       -0.61190
C          1.03430        0.51860       -1.13280
H          1.04370        0.77890       -2.19770
H          0.45250       -0.72300       -1.43510
O         -2.76750       -0.55470        2.02170
C         -3.51950       -0.12280        1.12350
O         -3.15480        0.12950       -0.09320
C         -4.97170        0.19440        1.41390
H         -5.30470       -0.32910        2.31250
H         -5.06160        1.27510        1.57910
H         -5.60610       -0.06800        0.56340
H         -1.84240        2.73400        0.81050
C         -3.10400        3.28120       -0.85750
H         -2.99880        3.59950       -1.90140
H         -3.68790        2.35790       -0.82090
H         -3.65040        4.05900       -0.31130
H         -1.49570        4.97970        0.16490
C          4.39480        1.00810        0.97320
C          4.72260        2.32060        1.70640
C          5.61350        0.55730        0.15650
H          4.95530        3.11970        0.98990
H          3.88140        2.65890        2.32360
H          5.59310        2.19600        2.36150
H          6.52190        0.61000        0.76950
H          5.52130       -0.47400       -0.19590
H          5.76310        1.20310       -0.71820
H          4.19600        0.24820        1.74140
55
TS7e-CMD-SR-M06   SCF Done:  E(RM06) =  -1481.816879
C         -2.14610        1.24690        0.33520
C         -2.58070        2.71660        0.45040
H         -2.76670        3.15080       -0.54230
H         -3.50170        2.80680        1.04090
H         -1.80850        3.32050        0.94710
C         -3.21430        0.45050       -0.43370
H         -2.89090       -0.59570       -0.47590
H         -3.21930        0.81130       -1.47680
C         -1.94440        0.69760        1.76350
H         -2.94130        0.56240        2.20800
H         -1.43140        1.44790        2.37920
C         -1.19340       -0.62200        1.89240
O         -1.69340       -1.66580        1.38290
O         -0.08730       -0.59990        2.50640
C          0.34590        1.85460        0.15210
H          0.39010        1.95990        1.23890
C          1.48720        2.11660       -0.60730
O          2.69490       -1.96660        1.29300
C          3.43190       -1.40400        0.46880
O          3.05320       -0.53170       -0.40190
C          4.90010       -1.73420        0.40170
H          5.05700       -2.48150       -0.38700
H          5.49240       -0.85020        0.14540
H          5.24230       -2.15690        1.35110
Na         0.50600       -2.59590        1.46190
Pd         1.04630       -0.02560       -0.50330
C         -0.84160        1.31000       -0.48140
H         -0.72770        0.06430       -1.11140
O          0.49350       -2.07620       -0.86020
C         -0.55120       -2.10790       -1.59390
O         -1.14920       -1.07240       -1.99130
C         -1.11600       -3.44780       -1.94520
H         -0.34730       -4.22490       -1.92600
H         -1.87720       -3.68950       -1.18970
H         -1.60920       -3.41810       -2.92070
C          2.74600        2.64380        0.00230
O          3.78320        2.41710       -0.93490
H          1.39290        2.24270       -1.69150
H         -1.00050        1.73700       -1.48640
C          2.58580        4.12860        0.29570
H          2.33150        4.67510       -0.62210
H          1.79900        4.30190        1.04050
H          3.52730        4.53120        0.69190
H          2.94570        2.10210        0.94380
H          4.59650        2.78890       -0.56060
C         -4.64640        0.51060        0.13200
C         -5.20080       -0.89650        0.31340
C         -5.56760        1.33430       -0.75840
H         -5.23970       -1.42350       -0.65240
H         -4.56270       -1.48700        0.98620
H         -6.21840       -0.88200        0.72810
H         -6.58110        1.39730       -0.33820
H         -5.19600        2.35930       -0.89610
H         -5.64830        0.87500       -1.75550
H         -4.63100        0.98690        1.12610
55
TS7e-CMD-SR-BP86   SCF Done:  E(RM06) =  -1481.807807
C         -2.16880        1.26240        0.32660
C         -2.61570        2.74780        0.42120
H         -2.81660        3.16590       -0.58170
H         -3.53820        2.83520        1.02140
H         -1.83650        3.36470        0.90480
C         -3.23860        0.42820       -0.42950
H         -2.89920       -0.61840       -0.42410
H         -3.24330        0.74950       -1.48960
C         -1.96290        0.73100        1.77840
H         -2.96400        0.59780        2.22670
H         -1.44280        1.49210        2.38370
C         -1.20000       -0.59610        1.91100
O         -1.71690       -1.66410        1.42430
O         -0.06110       -0.55940        2.50430
C          0.35720        1.83780        0.16430
H          0.39370        1.93630        1.25580
C          1.50550        2.11100       -0.61130
O          2.72540       -2.07860        1.26570
C          3.45250       -1.42910        0.47510
O          3.04830       -0.51410       -0.37060
C          4.95130       -1.69030        0.42120
H          5.12290       -2.62770       -0.13860
H          5.49380       -0.87400       -0.07910
H          5.33700       -1.83240        1.44410
Na         0.51270       -2.56150        1.46830
Pd         1.04810       -0.02260       -0.51410
C         -0.85040        1.31970       -0.49280
H         -0.74910        0.05490       -1.13090
O          0.50010       -2.06220       -0.86580
C         -0.57170       -2.11260       -1.59510
O         -1.20200       -1.07720       -1.99170
C         -1.11150       -3.48040       -1.93590
H         -0.30540       -4.22870       -1.96610
H         -1.82300       -3.76030       -1.13670
H         -1.65790       -3.45650       -2.89070
C          2.79220        2.61700       -0.00990
O          3.81280        2.40400       -1.00260
H          1.39350        2.28510       -1.69270
H         -1.00420        1.76870       -1.49360
C          2.65510        4.11070        0.33880
H          2.38890        4.69360       -0.56050
H          1.87930        4.26400        1.10940
H          3.61620        4.48770        0.73370
H          3.01930        2.04260        0.91170
H          4.65120        2.73070       -0.61200
C         -4.68670        0.49540        0.13730
C         -5.25730       -0.92490        0.30250
C         -5.60530        1.36160       -0.74300
H         -5.30690       -1.44340       -0.67460
H         -4.61150       -1.52580        0.96910
H         -6.27840       -0.90720        0.72740
H         -6.62150        1.43690       -0.31270
H         -5.20860        2.38660       -0.85880
H         -5.70020        0.92290       -1.75500
H         -4.66350        0.95470        1.14560
55
TS7e-CMD-SR   SCF Done:  E(RM06) =  -1481.814007
C         -2.15610        1.24920        0.34780
C         -2.60730        2.72690        0.46610
H         -2.81360        3.15400       -0.52180
H         -3.51750        2.80500        1.06880
H         -1.83310        3.33550        0.94750
C         -3.22730        0.42240       -0.40900
H         -2.89610       -0.61540       -0.41170
H         -3.23230        0.74690       -1.45810
C         -1.94160        0.70680        1.79160
H         -2.93030        0.57840        2.24410
H         -1.41530        1.45400        2.39130
C         -1.19090       -0.62080        1.92050
O         -1.71410       -1.67880        1.44890
O         -0.05350       -0.59410        2.49120
C          0.34980        1.85650        0.15550
H          0.39290        1.95330        1.23690
C          1.48550        2.13450       -0.60900
O          2.70730       -2.13920        1.22530
C          3.44490       -1.45390        0.49060
O          3.05210       -0.51830       -0.31580
C          4.94200       -1.69710        0.46320
H          5.17320       -2.35780       -0.38130
H          5.48650       -0.76070        0.31780
H          5.26380       -2.18490        1.38620
Na         0.50390       -2.56360        1.42280
Pd         1.05790       -0.02560       -0.51500
C         -0.84680        1.31550       -0.48390
H         -0.74580        0.05070       -1.14320
O          0.48110       -2.06310       -0.87970
C         -0.57280       -2.09380       -1.61050
O         -1.18090       -1.04770       -1.98660
C         -1.12900       -3.44030       -1.98590
H         -0.33610       -4.18900       -2.03740
H         -1.83620       -3.73170       -1.19900
H         -1.67090       -3.38410       -2.93180
C          2.76270        2.65710       -0.01130
O          3.79050        2.40940       -0.97550
H          1.38290        2.27770       -1.68560
H         -1.01620        1.75620       -1.47450
C          2.63260        4.15630        0.28410
H          2.38300        4.70660       -0.62980
H          1.85520        4.33880        1.03370
H          3.58450        4.53630        0.67330
H          2.97650        2.11720        0.92120
H          4.62500        2.72700       -0.59260
C         -4.67470        0.48530        0.14890
C         -5.26580       -0.92870        0.24330
C         -5.57600        1.39500       -0.69790
H         -5.30480       -1.40120       -0.74740
H         -4.64830       -1.56230        0.89130
H         -6.28580       -0.91170        0.64710
H         -6.58520        1.46060       -0.27240
H         -5.17380        2.41170       -0.76880
H         -5.66900        1.00190       -1.71900
H         -4.65610        0.89440        1.16730
49
TS7d-CMD-SS   SCF Done:  E(RM06) =  -1403.22817
C          2.69080        0.99360       -0.16460
C          3.68600        1.10930       -1.33920
H          3.63710        2.10290       -1.80060
H          4.71280        0.94170       -0.99980
H          3.46310        0.36000       -2.10660
C          2.87650        2.19220        0.81500
H          2.27880        2.00070        1.71100
H          2.46680        3.09460        0.34160
C          2.99330       -0.35530        0.54550
H          3.89010       -0.22050        1.16250
H          3.25850       -1.10770       -0.19940
C          1.93080       -0.98410        1.44730
O          1.96420       -2.25350        1.55490
O          1.06710       -0.25750        2.02680
C          0.17320        1.73090       -0.06590
H          0.24140        1.83990        1.01060
C         -1.02150        2.06050       -0.71820
H         -1.01750        2.21130       -1.79860
C         -2.17220        2.68000        0.04470
O         -1.77560        4.05080        0.24530
O          1.51310       -1.45910       -1.87850
C          0.81420       -2.39280       -1.37910
O         -0.26870       -2.18350       -0.72390
C          1.29190       -3.81290       -1.51040
H          1.88210       -3.94010       -2.41990
H          1.93470       -4.01200       -0.64450
H          0.45200       -4.51010       -1.49190
Na        -0.32270       -2.19520        1.79230
Pd        -0.72360       -0.10290       -0.62240
C          1.26330        1.10370       -0.80620
H          1.30370        1.49370       -1.83030
H          1.10420       -0.19650       -1.28220
O         -2.40530       -1.38990        1.68050
C         -3.13670       -1.06310        0.72320
O         -2.72040       -0.53910       -0.38550
C         -4.64060       -1.22500        0.80250
H         -4.90990       -1.91160        1.60760
H         -5.08510       -0.24330        1.00640
H         -5.04220       -1.58110       -0.15000
H         -2.26520        2.17670        1.01820
C         -3.49310        2.59420       -0.71080
H         -3.40040        3.07630       -1.69110
H         -3.79050        1.55160       -0.85050
H         -4.27990        3.10680       -0.14510
H         -2.51910        4.49930        0.68380
C          4.31980        2.48410        1.24070
H          4.32600        3.28700        1.98700
H          4.80320        1.61220        1.69580
H          4.93910        2.81130        0.39920
49
TS7d-CMD-SR   SCF Done:  E(RM06) =  -1403.232013
C         -2.51570        1.34790        0.21770
C         -2.90750        2.84600        0.28310
H         -3.12780        3.23850       -0.71660
H         -3.79560        2.98320        0.90790
H         -2.09840        3.44460        0.71670
C         -3.60310        0.55540       -0.55520
H         -3.37450       -0.50810       -0.47380
H         -3.52350        0.81470       -1.61910
C         -2.37080        0.84290        1.68330
H         -3.37950        0.75140        2.09930
H         -1.85050        1.59620        2.28080
C         -1.65390       -0.49540        1.87870
O         -2.17280       -1.55120        1.39810
O         -0.54640       -0.47830        2.50560
C          0.01450        1.85710        0.08400
H          0.03010        1.98160        1.16350
C          1.17990        2.08150       -0.65340
O          2.22800       -2.11680        1.34940
C          3.00430       -1.51000        0.58570
O          2.66230       -0.60600       -0.27770
C          4.48790       -1.82570        0.59170
H          4.68500       -2.58400       -0.17610
H          5.07930       -0.93850        0.35240
H          4.78400       -2.22990        1.56250
Na         0.01100       -2.48730        1.50230
Pd         0.68850       -0.06010       -0.52120
C         -1.17990        1.33450       -0.57430
H         -1.11400        0.03990       -1.16830
O          0.07110       -2.09120       -0.83320
C         -0.97740       -2.12170       -1.57250
O         -1.56710       -1.07610       -1.97670
C         -1.54840       -3.46840       -1.92500
H         -0.76540       -4.22890       -1.95030
H         -2.26970       -3.73350       -1.14170
H         -2.07730       -3.42530       -2.87900
C          2.45180        2.58520       -0.02850
O          3.50250        2.28820       -0.95270
H          1.11320        2.20200       -1.73550
H         -1.30340        1.74510       -1.58430
C          2.35200        4.09390        0.22790
H          2.14570        4.62840       -0.70590
H          1.55650        4.31410        0.94790
H          3.30100        4.45860        0.63830
H          2.62180        2.06280        0.92290
H          4.33240        2.59470       -0.55090
C         -5.04890        0.78700       -0.10310
H         -5.18960        0.56880        0.96180
H         -5.38300        1.81420       -0.28320
H         -5.71770        0.12180       -0.66150
49
TS7d-CMD-RS   SCF Done:  E(RM06) =  -1403.228773
C          2.55790        1.24790        0.27280
C          3.62340        1.63480       -0.79590
H          3.38450        2.64280       -1.16160
H          3.50640        0.95460       -1.64990
C          2.54630        2.29460        1.40670
H          1.88670        1.98670        2.22100
H          2.22390        3.27630        1.03980
C          2.93310       -0.14310        0.85120
H          3.74720        0.00140        1.57280
H          3.33710       -0.78020        0.06210
C          1.85580       -0.95500        1.57170
O          1.98730       -2.22190        1.53690
O          0.89160       -0.36790        2.15130
C         -0.00960        1.78890        0.18130
H         -0.05160        1.81570        1.26460
C         -1.15920        2.08660       -0.56100
H         -1.06410        2.31860       -1.62280
C         -2.42380        2.56240        0.12010
O         -2.16230        3.94250        0.44170
O          1.72920       -1.11640       -1.76160
C          1.05650       -2.14210       -1.43870
O         -0.08730       -2.07730       -0.86050
C          1.63720       -3.50580       -1.69430
H          2.29050       -3.48960       -2.56880
H          2.23770       -3.76550       -0.81430
H          0.84770       -4.25020       -1.81350
Na        -0.30450       -2.36420        1.63070
Pd        -0.70070       -0.05520       -0.59500
C          1.18900        1.30350       -0.49340
H          1.28730        1.77300       -1.47940
H          1.17410        0.03900       -1.08140
O         -2.42600       -1.69800        1.43070
C         -3.11700       -1.31960        0.46260
O         -2.67240       -0.64900       -0.55220
C         -4.60610       -1.59370        0.41700
H         -4.87030       -2.38820        1.11790
H         -5.13680       -0.67670        0.70060
H         -4.92020       -1.86120       -0.59540
H         -2.56670        1.98770        1.04690
C         -3.65480        2.42690       -0.76850
H         -3.50770        2.97600       -1.70590
H         -3.85270        1.37610       -0.99500
H         -4.53110        2.84220       -0.25710
H         -2.97940        4.30280        0.82760
H          3.55150        2.40220        1.82590
C          5.08730        1.60670       -0.34400
H          5.40400        0.60360       -0.03970
H          5.73370        1.91750       -1.17290
H          5.27610        2.28920        0.49160
49
TS7d-CMD-RR   SCF Done:  E(RM06) =  -1403.232521
C         -2.80490        0.53840       -0.00100
C         -3.56700        1.90380       -0.06860
H         -3.70250        2.16430       -1.12690
H         -2.92070        2.67970        0.36330
C         -3.61050       -0.53720       -0.74860
H         -3.15890       -1.52080       -0.62620
H         -3.67080       -0.31070       -1.81940
C         -2.62710        0.13930        1.49240
H         -3.59020       -0.24460        1.84500
H         -2.39230        1.02470        2.08960
C         -1.56410       -0.92420        1.77850
O         -1.73660       -2.10380        1.33830
O         -0.53750       -0.56250        2.43790
C         -0.48850        1.67830       -0.03860
H         -0.55960        1.82280        1.03610
C          0.60860        2.19620       -0.73180
O          2.64050       -1.43810        1.50460
C          3.26770       -0.69840        0.72120
O          2.74420        0.01710       -0.22450
C          4.77870       -0.59530        0.80340
H          5.21670       -1.27930        0.06630
H          5.11310        0.41760        0.56470
H          5.12460       -0.88560        1.79810
Na         0.60160       -2.40500        1.59810
Pd         0.70840        0.00370       -0.55110
C         -1.46450        0.83570       -0.72580
H         -1.04610       -0.42550       -1.21900
O          0.67220       -2.12560       -0.76480
C         -0.31740       -2.48290       -1.49980
O         -1.16650       -1.66470       -1.96080
C         -0.48990       -3.95150       -1.77910
H          0.46760       -4.47350       -1.73070
H         -1.15210       -4.35710       -1.00380
H         -0.96540       -4.10470       -2.74990
C          1.66560        3.03280       -0.06380
O          2.80340        3.01580       -0.93150
H          0.56640        2.27640       -1.81880
H         -1.62870        1.16030       -1.76070
C          1.15260        4.46220        0.14960
H          0.85920        4.91090       -0.80580
H          0.29090        4.46840        0.82570
H          1.94630        5.07340        0.59520
H          1.92090        2.58760        0.90760
H          3.50250        3.53320       -0.49860
H         -4.62900       -0.58620       -0.35250
C         -4.92620        1.95350        0.63690
H         -4.83670        1.75860        1.71080
H         -5.36290        2.95200        0.51820
H         -5.63710        1.23320        0.21950
45
TS7c-CMD-M06   SCF Done:  E(RM06) =  -1437.965822
C         -2.51320        1.93280        0.15730
C         -2.58620        3.46680        0.17320
H         -2.67990        3.86780       -0.84560
H         -3.46740        3.78580        0.74690
H         -1.69600        3.91170        0.63970
C         -3.75950        1.41470       -0.55470
H         -3.85750        0.32850       -0.47520
H         -3.74790        1.68650       -1.61990
C         -2.47830        1.44940        1.62180
H         -3.50090        1.55980        2.01250
H         -1.83550        2.11120        2.21670
C         -2.02170        0.01240        1.85030
O         -2.72930       -0.93610        1.40750
O         -0.92790       -0.14980        2.46600
C          0.04690        1.85980       -0.00150
H          0.11460        1.95820        1.08390
C          1.22830        1.77870       -0.74830
O          1.57010       -2.05000        1.37470
C          2.39410       -1.77460        0.49180
O          2.14400       -1.06530       -0.56110
C          3.81990       -2.23810        0.60770
H          3.84840       -3.26870        0.97680
H          4.35970       -2.16100       -0.34030
H          4.32220       -1.60470        1.35130
Na        -0.70830       -2.28540        1.61450
Pd         0.29700       -0.14730       -0.61470
C         -1.23390        1.61410       -0.63720
H         -1.46410        0.33680       -1.12350
O         -0.72690       -2.00270       -0.75920
C         -1.81180       -1.85630       -1.42430
O         -2.20120       -0.74840       -1.87270
C         -2.66240       -3.06960       -1.62630
H         -2.06260       -3.98360       -1.61320
H         -3.37950       -3.11070       -0.79460
H         -3.22930       -2.99370       -2.55810
C          2.53710        1.74180       -0.04930
O          2.67620        1.67680        1.15620
H          1.23250        1.95000       -1.82630
H         -1.27010        2.00150       -1.66910
H         -4.64810        1.87170       -0.09880
O          3.53740        1.73830       -0.92780
C          4.84650        1.56710       -0.37200
H          4.90450        0.61160        0.16180
H          5.53200        1.57010       -1.22030
H          5.08140        2.38810        0.31260
45
TS7c-CMD-BP86   SCF Done:  E(RM06) =  -1437.956459
C         -2.61380        1.87440        0.11660
C         -2.74170        3.42210        0.06420
H         -2.86810        3.77550       -0.97530
H         -3.62770        3.73720        0.64470
H         -1.85090        3.91510        0.49470
C         -3.85350        1.25850       -0.56080
H         -3.89410        0.17130       -0.40010
H         -3.85660        1.45740       -1.64760
C         -2.54450        1.44900        1.61490
H         -3.57200        1.51800        2.01650
H         -1.92310        2.16360        2.18000
C         -2.00390        0.03210        1.87370
O         -2.68030       -0.97650        1.46590
O         -0.87140       -0.05730        2.47320
C         -0.02950        1.84790       -0.02280
H          0.02640        1.95890        1.06640
C          1.17120        1.82540       -0.77480
O          1.67610       -2.07890        1.39500
C          2.46680       -1.75050        0.48000
O          2.16490       -1.01020       -0.56280
C          3.92180       -2.18880        0.51810
H          3.97030       -3.27310        0.71410
H          4.45560       -1.94850       -0.41320
H          4.41430       -1.67190        1.36110
Na        -0.59430       -2.21430        1.67080
Pd         0.30300       -0.13930       -0.62360
C         -1.31280        1.56930       -0.67660
H         -1.51190        0.27180       -1.13100
O         -0.64380       -2.02400       -0.73860
C         -1.77340       -1.93980       -1.37970
O         -2.24230       -0.85000       -1.83710
C         -2.56570       -3.21530       -1.53270
H         -1.90800       -4.09700       -1.51210
H         -3.26320       -3.27210       -0.67650
H         -3.15850       -3.19180       -2.45940
C          2.47830        1.83810       -0.05610
O          2.61490        1.84660        1.16840
H          1.17920        2.01060       -1.85610
H         -1.35340        1.95440       -1.71380
H         -4.76440        1.70790       -0.12640
O          3.50460        1.77590       -0.94100
C          4.81840        1.61760       -0.33570
H          4.84410        0.69450        0.26670
H          5.51830        1.55050       -1.17950
H          5.05660        2.48670        0.29910
45
TS7c-CMD   SCF Done:  E(RM06) =  -1437.962984
C         -2.55830        1.91340        0.15240
C         -2.65570        3.45940        0.15040
H         -2.76740        3.84420       -0.87000
H         -3.53060        3.77340        0.73110
H         -1.76570        3.91800        0.59690
C         -3.81190        1.35430       -0.54160
H         -3.88670        0.27360       -0.42420
H         -3.80910        1.59010       -1.61200
C         -2.50610        1.44530        1.63560
H         -3.52390        1.53230        2.03250
H         -1.87180        2.12150        2.21480
C         -2.00910        0.01550        1.87220
O         -2.71510       -0.96280        1.47640
O         -0.87860       -0.11420        2.44260
C          0.01370        1.86130       -0.01530
H          0.07820        1.96120        1.06420
C          1.20020        1.81260       -0.76100
O          1.59520       -2.20040        1.34790
C          2.41940       -1.82450        0.49500
O          2.15590       -1.04580       -0.51230
C          3.87360       -2.23590        0.59650
H          3.94470       -3.26010        0.97210
H          4.38920       -2.14480       -0.36160
H          4.36190       -1.57220        1.32060
Na        -0.65260       -2.24210        1.60710
Pd         0.31160       -0.15390       -0.63220
C         -1.27040        1.59740       -0.65300
H         -1.50040        0.30150       -1.14360
O         -0.70420       -2.00780       -0.76720
C         -1.81220       -1.87660       -1.40800
O         -2.23010       -0.76380       -1.83800
C         -2.65430       -3.10750       -1.60230
H         -2.03710       -4.00780       -1.60280
H         -3.35440       -3.15910       -0.75910
H         -3.23290       -3.03330       -2.52520
C          2.51210        1.82050       -0.05540
O          2.64920        1.82990        1.15740
H          1.20750        1.98320       -1.83480
H         -1.31680        1.98950       -1.67650
H         -4.70240        1.81050       -0.09510
O          3.52380        1.76200       -0.93150
C          4.84250        1.61600       -0.35500
H          4.88990        0.69360        0.23000
H          5.52480        1.56840       -1.20290
H          5.07620        2.47410        0.28000
45
TS7c-2-M06   SCF Done:  E(RM06) =  -1437.975488
Pd        -0.39360        0.30160       -0.75220
C          2.82910       -1.63650       -0.57460
C          3.99850       -0.70690       -0.12310
C          5.06540       -1.54680        0.57460
H          5.46250       -2.31580       -0.10290
H          5.90560       -0.91910        0.90370
H          4.65380       -2.05370        1.45960
C          4.60920       -0.06220       -1.36620
H          3.88490        0.57900       -1.88630
H          5.47800        0.55320       -1.09300
H          4.94920       -0.83070       -2.07450
C          3.56630        0.39710        0.85820
H          4.40350        1.08980        1.02170
H          3.34840       -0.03380        1.85050
C          2.34390        1.20500        0.47740
O          2.07980        2.28690        0.98270
O          1.61530        0.60490       -0.43560
Na        -1.47890        0.35700        2.20310
C         -1.02260        2.92300        0.23370
O         -1.00530        2.37770        1.35260
O         -0.90690        2.31290       -0.89360
C          1.52880       -1.40080        0.06920
H          2.69550       -1.61610       -1.66560
H          3.06940       -2.68740       -0.32410
C          0.26660       -1.75560       -0.46520
H          0.23730       -2.24910       -1.43910
C         -0.75250       -2.17720        0.51500
H          1.53110       -1.21540        1.14800
O         -0.78800       -1.83250        1.69500
C         -1.13280        4.42040        0.13680
C         -3.25180       -0.24570       -0.51560
O         -3.18420        0.03250        0.69160
O         -2.26020       -0.23490       -1.34300
C         -4.54910       -0.67690       -1.14460
H         -1.77470        4.80780        0.93440
H         -0.12740        4.83950        0.27940
H         -1.50450        4.74310       -0.83980
H         -5.37060       -0.60870       -0.42620
H         -4.77060       -0.05980       -2.02260
H         -4.45350       -1.71390       -1.49160
O         -1.65720       -2.98330       -0.03190
C         -2.73080       -3.41160        0.81730
H         -3.29590       -2.54630        1.18070
H         -3.36380       -4.04320        0.19240
H         -2.34090       -3.98520        1.66400
45
TS7c-2-BP86   SCF Done:  E(RM06) =  -1437.963526
Pd        -0.40010        0.30900       -0.73800
C          2.99510       -1.44170       -0.74280
C          4.06460       -0.38840       -0.23520
C          5.35320       -1.12980        0.17840
H          5.76590       -1.69940       -0.67420
H          6.12610       -0.41550        0.51630
H          5.15870       -1.83960        1.00370
C          4.39260        0.57800       -1.39530
H          3.49820        1.13740       -1.71670
H          5.16450        1.30500       -1.08230
H          4.78390        0.02100       -2.26600
C          3.56800        0.42610        0.99840
H          4.25820        1.26860        1.18740
H          3.59260       -0.19170        1.91740
C          2.14500        0.97810        0.91220
O          1.57290        1.57880        1.82860
O          1.57010        0.65150       -0.25690
Na        -1.16880        0.37180        2.06710
C         -1.33230        2.96750        0.14490
O         -1.45900        2.49730        1.30480
O         -0.94130        2.30860       -0.91420
C          1.67550       -1.34660       -0.07010
H          2.87200       -1.38420       -1.83770
H          3.35010       -2.47050       -0.51550
C          0.38810       -1.71560       -0.58460
H          0.32660       -2.13760       -1.59610
C         -0.56340       -2.24600        0.42990
H          1.71230       -1.34320        1.02990
O         -0.53200       -1.98930        1.65020
C         -1.64570        4.43710       -0.10710
C         -3.17870       -0.42090       -0.45570
O         -3.02870       -0.26130        0.78190
O         -2.25040       -0.23500       -1.36500
C         -4.49690       -0.92250       -1.01960
H         -2.68390        4.64140        0.20740
H         -0.98000        5.05540        0.52040
H         -1.51860        4.71760       -1.16340
H         -5.33230       -0.57390       -0.39240
H         -4.64370       -0.60440       -2.06340
H         -4.48220       -2.02790       -0.99290
O         -1.49700       -3.04820       -0.13070
C         -2.51420       -3.56030        0.77900
H         -3.06520       -2.72330        1.23570
H         -3.17780       -4.16740        0.14860
H         -2.04880       -4.18250        1.56050
45
TS7c-2   SCF Done:  E(RM06) =  -1437.971026
Pd         0.38320       -0.31280       -0.74200
C         -2.88740        1.61440       -0.62630
C         -4.01990        0.60070       -0.20430
C         -5.24650        1.39150        0.28370
H         -5.61160        2.06340       -0.50220
H         -6.06460        0.71390        0.55540
H         -5.00160        1.99880        1.16350
C         -4.42110       -0.22980       -1.43870
H         -3.57610       -0.81180       -1.81880
H         -5.23170       -0.92360       -1.18530
H         -4.77620        0.42360       -2.24440
C         -3.58350       -0.35350        0.93940
H         -4.36110       -1.10580        1.10980
H         -3.48680        0.19600        1.88630
C         -2.25530       -1.07650        0.73920
O         -1.84760       -1.96380        1.48010
O         -1.59190       -0.60190       -0.30310
Na         1.39470       -0.37020        2.04190
C          1.11250       -2.98350        0.19550
O          1.22890       -2.48540        1.33530
O          0.85800       -2.32610       -0.88960
C         -1.57800        1.42120        0.03790
H         -2.75500        1.62450       -1.71230
H         -3.18140        2.63740       -0.33830
C         -0.30090        1.76880       -0.47770
H         -0.24660        2.23560       -1.45870
C          0.69540        2.21260        0.52400
H         -1.60690        1.31670        1.12050
O          0.70410        1.87170        1.71360
C          1.23070       -4.48420        0.01570
C          3.22420        0.31140       -0.54690
O          3.15010        0.11400        0.68270
O          2.23830        0.19420       -1.38190
C          4.51870        0.78380       -1.17260
H          1.94700       -4.89300        0.73300
H          0.24930       -4.92940        0.22140
H          1.52240       -4.74680       -1.00350
H          5.37010        0.46050       -0.56950
H          4.62030        0.42380       -2.19900
H          4.50430        1.88070       -1.19430
O          1.61750        3.02020       -0.00630
C          2.68270        3.45690        0.87380
H          3.24270        2.59300        1.23620
H          3.31490        4.09600        0.25820
H          2.27010        4.02160        1.71320
51
TS7b-CMD   SCF Done:  E(RM06) =  -1516.545562
C         -1.93538        2.43582       -0.03433
C         -1.57743        3.88929       -0.43164
H         -1.85385        4.09191       -1.47298
H         -2.12271        4.59222        0.20871
H         -0.50427        4.08181       -0.31566
C         -3.43875        2.22727       -0.28213
H         -3.78459        1.28412        0.14078
H         -3.66757        2.23590       -1.35391
C         -1.60873        2.27040        1.47839
H         -2.41829        2.75528        2.03597
H         -0.68498        2.80268        1.72118
C         -1.46991        0.82914        1.97553
O         -2.47954        0.05985        1.93059
O         -0.32174        0.46342        2.38351
C          0.35901        1.45344       -0.65769
H          0.67331        1.65574        0.35913
C          1.26350        0.93446       -1.58878
O          1.07798       -2.52486        1.25020
C          1.67652       -2.61941        0.16215
O          1.31908       -2.03776       -0.94231
C          2.95605       -3.42127        0.05564
H          2.96252       -4.22778        0.79241
H          3.09669       -3.82218       -0.95087
H          3.78872       -2.74150        0.27532
Na        -0.89924       -1.73199        1.97460
Pd        -0.14136       -0.59040       -0.85902
C         -1.06488        1.54801       -0.96519
H         -1.81211        0.34102       -1.04472
O         -1.63444       -2.01356       -0.33887
C         -2.79120       -1.60897       -0.72108
O         -2.97896       -0.49171       -1.28693
C         -3.97356       -2.49394       -0.43526
H         -4.38970       -2.18166        0.53070
H         -4.74376       -2.36389       -1.19821
H         -3.67077       -3.54027       -0.36541
C          2.72339        0.65612       -1.32701
H          1.00694        0.96054       -2.64782
H         -1.25747        1.75683       -2.02402
H         -3.99723        3.04235        0.19189
O          2.96466        0.25507        0.04840
C          3.10029        1.00961        1.16415
C          3.21237        2.51119        1.08663
H          4.19257        2.77954        0.67876
H          2.44852        2.96326        0.45134
H          3.12667        2.90742        2.09912
O          3.17576        0.40178        2.21848
C          3.64215        1.74662       -1.88518
H          4.67440        1.54888       -1.58096
H          3.59251        1.70235       -2.97797
H          3.35666        2.75283       -1.57476
H          2.95914       -0.27169       -1.85356
51
TS7b-4-CMD   SCF Done:  E(RM06) =  -1516.525097
C         -1.56545       -1.52872        0.83716
C         -1.99264       -2.12092       -0.54418
C         -0.34578       -2.15798        1.53745
C          0.87155       -1.38495        1.07263
O         -0.43147       -0.28634       -2.58442
H         -2.09681       -0.24153        1.14014
H         -0.23686       -3.21839        1.28338
H         -0.46813       -2.09380        2.62039
C         -0.82352       -2.44419       -1.52522
C         -3.05750       -1.23409       -1.21570
H         -3.43098       -1.72361       -2.12285
H         -3.90706       -1.07761       -0.54161
H         -2.65529       -0.26229       -1.50096
C         -2.66282       -3.48507       -0.22939
H         -3.54426       -3.34588        0.40785
H         -2.99141       -3.97037       -1.15595
H         -1.97784       -4.17111        0.28153
C          0.08021       -1.33799       -2.09610
O          1.33822       -1.55911       -2.08315
C          1.11647        2.79135       -0.63373
O          1.16519        1.57172       -0.18290
O          1.58846        3.06514       -1.75888
H         -0.17244       -3.19991       -1.07599
H         -1.28373       -2.92067       -2.40175
Pd        -0.36943        0.33203        0.50292
Na         1.75200        0.72577       -2.30164
C          1.64545       -0.56688        1.87476
O         -1.83370        1.72667       -0.11001
C         -2.92761        1.60462        0.52949
C         -4.02910        2.59264        0.26000
H         -4.60744        2.77368        1.16884
H         -3.62629        3.52746       -0.13345
H         -4.69749        2.15282       -0.49023
O         -3.13552        0.65404        1.35140
H          1.28535       -1.67177        0.11054
H         -2.41445       -1.69274        1.51694
C          0.51699        3.85679        0.25236
H          0.72881        4.85313       -0.14044
H         -0.56595        3.70648        0.30137
H          0.91353        3.75929        1.26820
O          2.81835       -0.04876        1.41621
C          3.54948       -0.59825        0.35234
C          3.84997       -2.06720        0.40608
H          3.45977       -2.55102        1.30144
H          3.43238       -2.54101       -0.48775
H          4.93839       -2.17705        0.36580
O          3.97614        0.16756       -0.47702
C          1.39173       -0.14875        3.28411
H          2.10327       -0.67046        3.93724
H          1.57196        0.92581        3.38634
H          0.37471       -0.37610        3.60284
45
TS7b-3-CMD-a   SCF Done:  E(RM06) =  -1288.696379
C         -1.94208        0.43919        0.85756
C         -2.80307       -0.29918       -0.20371
C         -1.71353       -0.28469        2.21597
C         -0.21241       -0.34261        2.41959
O         -0.24924       -1.23534       -1.38365
H         -1.11110        1.39157        0.29062
H         -2.11813       -1.29680        2.18031
H         -2.21127        0.23983        3.03792
C         -2.42468       -1.78351       -0.43682
C         -2.81953        0.47896       -1.53301
H         -3.52298        0.00635       -2.22864
H         -3.14431        1.51244       -1.37267
H         -1.83475        0.49674       -2.00202
C         -4.24672       -0.29926        0.36386
H         -4.61108        0.72549        0.50114
H         -4.92391       -0.80812       -0.33205
H         -4.30572       -0.81652        1.32824
C         -1.02554       -2.14910       -0.92675
O         -0.67977       -3.36278       -0.87442
C          3.09529       -0.58152       -0.40292
O          2.06779       -0.86359        0.35117
O          3.57878       -1.45900       -1.15030
H         -2.60812       -2.37627        0.46530
H         -3.11694       -2.18676       -1.18829
Pd         0.25663        0.18210        0.42076
Na         1.56337       -2.70162       -1.13072
C          0.52286        0.85067        2.50312
O          0.68111        1.60010       -1.39887
C         -0.05977        2.61916       -1.27441
C          0.07883        3.75097       -2.27041
H          1.04056        3.70555       -2.78520
H         -0.72385        3.65532       -3.01178
H         -0.04013        4.71654       -1.77144
O         -0.95406        2.73922       -0.36973
H          0.26442       -1.28698        2.67681
H         -2.44185        1.39147        1.08180
C          3.69257        0.80128       -0.31868
H          2.95079        1.53509       -0.64787
H          3.94763        1.02605        0.72174
H          4.58437        0.87335       -0.94381
C          1.94153        0.93241        2.97822
H          2.48767        1.71810        2.44683
H          1.94170        1.20118        4.04421
H          2.46887       -0.01657        2.85630
H         -0.03346        1.78837        2.51206
45
TS7b-3-CMD   SCF Done:  E(RM06) =  -1288.699617
C          2.00582        0.02731       -0.96467
C          2.72185       -0.15953        0.40934
C          1.85227       -1.22361       -1.85225
C          0.46038       -1.77736       -1.62117
O          0.40782       -0.50398        2.51435
H          1.22428        1.22415       -1.07839
H          2.61584       -1.97307       -1.62677
H          1.96383       -0.94281       -2.90371
C          2.26068       -1.40230        1.22864
C          2.65716        1.12818        1.24961
H          3.27141        1.01286        2.15031
H          3.04870        1.97814        0.67995
H          1.64144        1.35426        1.56917
C          4.21769       -0.40448        0.06992
H          4.63611        0.44769       -0.47874
H          4.79619       -0.52707        0.99295
H          4.36375       -1.30511       -0.53617
C          0.84344       -1.47501        1.81882
O          0.18187       -2.54550        1.62119
C         -3.08796        0.16245        0.47254
O         -2.07538       -0.57094        0.11091
O         -3.66035       -0.06157        1.56096
H          2.42187       -2.30809        0.63748
H          2.93741       -1.46983        2.09126
Pd        -0.22790        0.06588       -0.62511
Na        -1.74519       -1.37396        2.28702
C         -0.59119       -1.40121       -2.43035
O         -0.49937        1.91423        0.38483
C          0.20421        2.84148       -0.13428
C          0.03057        4.24307        0.38332
H         -0.96674        4.38086        0.80480
H          0.77147        4.40008        1.17689
H          0.21884        4.96934       -0.41030
O          1.07568        2.61837       -1.03562
H          0.31554       -2.55836       -0.87701
H          2.61598        0.73755       -1.54067
C         -3.54805        1.25802       -0.45833
H         -2.83047        2.08364       -0.40697
H         -3.56325        0.89166       -1.48967
H         -4.53650        1.62129       -0.17060
C         -1.93970       -2.04630       -2.43684
H         -2.10822       -2.65572       -1.54641
H         -2.73758       -1.30186       -2.52149
H         -2.00157       -2.69122       -3.32515
H         -0.38315       -0.71412       -3.25172
46
TS7a-oxd   SCF Done:  E(RM06) =  -1363.92206
C         -3.22440       -0.11790       -0.29810
C         -4.47460        0.78670       -0.12280
H         -4.75790        1.25650       -1.07120
H         -5.31540        0.17440        0.22010
H         -4.29270        1.57440        0.61610
C         -3.55280       -1.25900       -1.27630
H         -2.66640       -1.86850       -1.47940
H         -4.32540       -1.90540       -0.84690
H         -3.92590       -0.86310       -2.22760
C         -2.83340       -0.68770        1.08910
H         -3.73870       -1.07260        1.56540
H         -2.45360        0.11210        1.73760
C         -1.80260       -1.82170        1.10810
O         -1.98200       -2.79680        1.86110
O         -0.75750       -1.73380        0.34860
C         -1.46900        1.81350       -0.20980
H         -1.68620        2.03850        0.82900
C         -0.37660        2.40980       -0.88290
O          1.69150       -2.54060       -1.45140
C          2.31370       -1.47210       -1.69450
O          1.86830       -0.29030       -1.49730
C          3.73640       -1.56430       -2.22950
H          4.41950       -1.60540       -1.37140
H          3.87140       -2.47710       -2.81560
H          3.99720       -0.68870       -2.82950
Na         1.06800       -2.93590        0.66420
Pd        -0.04600        0.23440       -0.38240
C         -2.18610        0.79280       -0.92240
O          1.15550        0.71620        1.29600
C          2.04570       -0.04600        1.82950
O          2.21030       -1.26440        1.60070
C          2.98240        0.66500        2.79180
H          3.30570       -0.01570        3.58370
H          3.87020        0.98270        2.23020
H          2.51410        1.55370        3.22130
C          0.49350        3.47960       -0.29300
C          1.97870        3.25750       -0.59400
H          2.32950        2.35060       -0.09680
H          2.14160        3.16250       -1.67270
H          2.55810        4.11500       -0.23350
H         -0.34030        2.34950       -1.96950
H         -2.34170        0.98110       -1.98790
O          0.22420        3.59220        1.10030
H          0.89720        4.17920        1.48170
H          0.17780        4.40760       -0.80610
H         -0.94010       -0.10390       -1.62980
46
TS7a-meta   SCF Done:  E(RM06) =  -1363.928517
C          2.43540        1.51230       -0.56170
C          2.71730        2.95710       -1.01650
H          2.72120        3.63680       -0.15660
H          3.69880        3.01330       -1.50010
H          1.96850        3.31280       -1.73270
C          3.58340        1.03430        0.34650
H          3.38650        0.04030        0.75830
H          4.52040        0.99180       -0.21870
H          3.71810        1.72710        1.18530
C          2.34310        0.60600       -1.82930
H          3.25970        0.75130       -2.40780
H          1.49540        0.92730       -2.44550
C          2.22030       -0.89540       -1.54130
O          3.23030       -1.61170       -1.49800
O          1.02220       -1.38880       -1.33790
C         -0.12210        2.08310       -0.24160
H         -0.14720        2.62850       -1.18200
C         -1.30070        1.79160        0.46360
O         -1.49160       -2.55960       -0.06840
C         -2.19190       -2.03120       -0.96350
O         -2.00230       -0.82750       -1.40480
C         -3.30990       -2.80350       -1.62250
H         -2.87360       -3.44630       -2.39700
H         -3.80140       -3.44510       -0.88650
H         -4.03730       -2.13710       -2.09040
Na         0.74440       -2.78970        0.40780
Pd        -0.37220        0.01050       -0.47160
C          1.12960        1.48860        0.26210
H          0.97530        0.29950        0.77000
O          1.19390       -0.99400        1.74400
C          0.70760       -0.68780        2.90920
O          0.31160        0.45130        3.22230
C          0.61720       -1.83650        3.90200
H          0.43560       -1.46360        4.91270
H         -0.21810       -2.48840        3.61420
H          1.53210       -2.43740        3.88380
C         -2.65800        2.23820       -0.00190
C         -2.97400        3.63450        0.54480
H         -3.98400        3.93160        0.23730
H         -2.92590        3.63560        1.63920
H         -2.26480        4.37340        0.15630
H         -1.22930        1.49880        1.51150
H          1.27630        1.75420        1.32110
O         -3.58900        1.26770        0.48880
H         -4.47960        1.58710        0.26720
H         -2.67860        2.26310       -1.10130
46
TS7a-CMD-M06   SCF Done:  E(RM06) =  -1363.945656
C         -2.32240        1.90660        0.17670
C         -2.37590        3.44100        0.22560
H         -2.44320        3.86470       -0.78620
H         -3.26380        3.76180        0.78800
H         -1.48910        3.86410        0.71820
C         -3.56770        1.42520       -0.56320
H         -3.68040        0.33900       -0.51490
H         -4.45580        1.88190       -0.10570
H         -3.53910        1.72680       -1.62020
C         -2.31340        1.39480        1.63050
H         -3.33390        1.53830        2.01840
H         -1.65410        2.02300        2.24370
C         -1.92270       -0.06300        1.85540
O         -2.59910       -0.97540        1.30230
O         -0.92010       -0.27920        2.59680
C          0.23900        1.83270        0.04210
H          0.28510        1.93330        1.13010
C          1.42950        1.78480       -0.68720
O          1.67320       -2.04110        1.48180
C          2.49390       -1.84770        0.57030
O          2.26370       -1.16700       -0.49990
C          3.89260       -2.39760        0.64730
H          4.03220       -2.99050        1.55530
H          4.10430       -3.01440       -0.23380
H          4.60610       -1.56390        0.63790
Na        -0.59410       -2.33960        1.57790
Pd         0.45670       -0.16770       -0.58910
C         -1.03640        1.58890       -0.60690
H         -1.27280        0.31280       -1.12140
O         -0.57300       -2.03780       -0.80040
C         -1.64780       -1.86120       -1.46940
O         -2.01710       -0.73760       -1.90050
C         -2.52180       -3.05250       -1.70460
H         -1.94430       -3.98070       -1.69200
H         -3.25580       -3.08660       -0.88730
H         -3.06970       -2.95270       -2.64560
C          2.76090        1.97100       -0.02830
O          3.74240        1.48300       -0.92470
H          1.40490        1.93060       -1.77260
H         -1.06400        1.99060       -1.63330
C          2.97590        3.44690        0.27410
H          2.90750        4.04010       -0.64740
H          2.23020        3.81620        0.98920
H          3.97230        3.59500        0.71090
H          2.77640        1.39640        0.91620
H          4.60920        1.64560       -0.52220
46
TS7a-CMD-BP86   SCF Done:  E(RM06) =  -1363.937079
C         -2.47460        1.78610        0.15840
C         -2.63540        3.33150        0.17470
H         -2.73050        3.73150       -0.85120
H         -3.54850        3.60300        0.73510
H         -1.77180        3.82150        0.66050
C         -3.68100        1.17970       -0.58490
H         -3.69640        0.08460       -0.48820
H         -4.61490        1.58050       -0.15120
H         -3.66080        1.44070       -1.65830
C         -2.44200        1.29490        1.63720
H         -3.47910        1.34870        2.01700
H         -1.83460        1.98330        2.24860
C         -1.91200       -0.13270        1.85130
O         -2.56670       -1.11950        1.36100
O         -0.81220       -0.25470        2.50400
C          0.11480        1.85500        0.07700
H          0.13430        1.96760        1.16770
C          1.31850        1.90270       -0.66040
O          1.75110       -2.24680        1.41750
C          2.58560       -1.84280        0.57100
O          2.36100       -0.95620       -0.36670
C          3.99900       -2.40650        0.54900
H          3.99320       -3.34050       -0.04220
H          4.70950       -1.70520        0.08510
H          4.31820       -2.65200        1.57450
Na        -0.51170       -2.36590        1.57260
Pd         0.48570       -0.11340       -0.54880
C         -1.14650        1.54290       -0.60790
H         -1.29480        0.24770       -1.13570
O         -0.40250       -2.03620       -0.81710
C         -1.50120       -1.93640       -1.50210
O         -1.97470       -0.82960       -1.91840
C         -2.26580       -3.21140       -1.76730
H         -1.59770       -4.08540       -1.75880
H         -3.00820       -3.32400       -0.95530
H         -2.80930       -3.14540       -2.72190
C          2.65120        2.18190       -0.01090
O          3.65540        1.76970       -0.95590
H          1.27890        2.07510       -1.74700
H         -1.18080        1.96080       -1.63250
C          2.77300        3.68170        0.31610
H          2.65620        4.28640       -0.60050
H          2.00570        3.98760        1.04880
H          3.76880        3.88530        0.75020
H          2.73320        1.59290        0.92600
H          4.52250        1.92420       -0.52410
46
TS7a-CMD-b   SCF Done:  E(RM06) =  -1363.918965
C         -0.71550        2.50880        0.65710
C         -1.97860        3.39040        0.77820
H         -2.55490        3.11880        1.67040
H         -1.70390        4.44830        0.86010
H         -2.62960        3.27120       -0.09540
C          0.16280        2.71640        1.90360
H          1.07350        2.10640        1.86060
H          0.45980        3.76740        1.99370
H         -0.38230        2.43650        2.81220
C          0.05290        2.97940       -0.60380
H          0.21080        4.05850       -0.53340
H         -0.54390        2.78880       -1.50260
C          1.40300        2.33220       -0.80270
O          2.45440        3.01150       -0.80560
O          1.46870        1.04810       -1.00100
C         -1.97640        0.59780       -0.59740
H         -1.64730        0.94640       -1.57530
C         -3.04850       -0.20720       -0.53210
O          3.55800       -1.07920       -0.04200
C          2.90810       -1.86570       -0.77660
O          1.63660       -1.82670       -0.96510
C          3.65160       -2.94410       -1.54180
H          4.18900       -2.47040       -2.37240
H          4.39400       -3.41270       -0.88920
H          2.97400       -3.69980       -1.94370
Na         3.74320        1.07010       -0.52840
Pd         0.42080       -0.42640       -0.00460
C         -1.19230        1.03670        0.59640
H         -0.42160        0.22120        1.52720
O         -0.35600       -2.01780        1.09340
C         -0.54970       -1.70280        2.31710
O         -0.42230       -0.50800        2.73660
C         -0.98230       -2.77750        3.27500
H         -2.06010       -2.66960        3.44560
H         -0.78230       -3.76990        2.86870
H         -0.47440       -2.64590        4.23380
C         -3.81460       -0.68560       -1.72940
O         -3.65310       -2.12070       -1.77410
H         -3.40050       -0.57450        0.43330
H         -4.21560       -2.45040       -2.49560
C         -5.29720       -0.31950       -1.64020
H         -5.84190       -0.70880       -2.50950
H         -5.74040       -0.74720       -0.73340
H         -5.42730        0.76810       -1.61470
H         -3.38290       -0.23950       -2.63810
H         -1.85170        0.88730        1.46290
46
TS7a-CMD-a   SCF Done:  E(RM06) =  -1363.931841
C          2.21400        1.92490       -0.57010
C          2.27780        3.40850       -0.99480
H          2.30330        4.06280       -0.11540
H          3.18490        3.59140       -1.58150
H          1.41450        3.69070       -1.60760
C          3.49930        1.57300        0.19980
H          3.49070        0.54110        0.55880
H          4.37080        1.70010       -0.45130
H          3.61960        2.23290        1.06700
C          2.10040        1.05320       -1.85410
H          2.91980        1.34130       -2.51920
H          1.15610        1.27200       -2.36450
C          2.20870       -0.45910       -1.62030
O          3.31940       -1.01640       -1.70850
O          1.11700       -1.10050       -1.34560
C         -0.35570        2.07770       -0.11490
H         -0.54060        2.46010       -1.11500
C         -1.40670        1.78640        0.78090
O         -1.50720       -2.91580       -0.90810
C         -2.31630       -1.98420       -1.08060
O         -2.10530       -0.73480       -0.80950
C         -3.69450       -2.24500       -1.65860
H         -3.78910       -1.72910       -2.62050
H         -3.85600       -3.31540       -1.80070
H         -4.45820       -1.83730       -0.98850
Na         0.66380       -3.06290       -0.41560
Pd        -0.37110        0.00520        0.01630
C          0.99870        1.76960        0.36440
H          1.09310        0.59670        1.02910
O          0.33420       -1.85570        1.46480
C          1.28110       -1.43110        2.20430
O          1.73660       -0.24770        2.17480
C          1.94020       -2.41870        3.14780
H          1.21490       -3.15230        3.50800
H          2.71960       -2.95350        2.58960
H          2.41280       -1.90550        3.98810
C         -2.85370        1.97480        0.42920
O         -3.59540        1.09640        1.28160
H         -1.19070        1.73370        1.84820
H          1.17590        2.20560        1.35850
H         -4.53590        1.21880        1.07030
C         -3.26130        3.43680        0.64900
H         -4.32940        3.55570        0.43120
H         -3.08040        3.73360        1.68790
H         -2.69830        4.10160       -0.01500
H         -3.01270        1.70430       -0.62330
46
TS7a-CMD   SCF Done:  E(RM06) =  -1363.942853
C          2.42780        1.81460       -0.19150
C          2.57240        3.35600       -0.24260
H          2.66310        3.77440        0.76670
H          3.47390        3.62520       -0.80500
H          1.71060        3.82370       -0.73290
C          3.64670        1.24600        0.55480
H          3.68350        0.15910        0.49120
H          4.56280        1.64780        0.10740
H          3.63010        1.53390        1.61220
C          2.40030        1.29770       -1.65860
H          3.42510        1.37070       -2.04100
H          1.77760        1.95450       -2.27180
C          1.90980       -0.13910       -1.85750
O          2.59440       -1.09980       -1.38600
O          0.80810       -0.29530       -2.47620
C         -0.14980        1.87450       -0.07600
H         -0.17890        1.98360       -1.15690
C         -1.34130        1.90880        0.65270
O         -1.67720       -2.37310       -1.35740
C         -2.54120       -1.91960       -0.58180
O         -2.34930       -0.99290        0.30380
C         -3.95550       -2.46720       -0.59920
H         -4.68220       -1.67030       -0.42090
H         -4.15940       -2.96160       -1.55160
H         -4.05610       -3.20280        0.20810
Na         0.56740       -2.37740       -1.50670
Pd        -0.49430       -0.12540        0.54570
C          1.11220        1.56440        0.58970
H          1.28180        0.27530        1.15080
O          0.46320       -2.01920        0.83940
C          1.53360       -1.87590        1.53380
O          1.95600       -0.74940        1.92700
C          2.33860       -3.10880        1.84430
H          1.70460       -3.99740        1.85660
H          3.08610       -3.21980        1.04860
H          2.86430       -2.99510        2.79440
C         -2.67350        2.18490        0.01050
O         -3.66880        1.72750        0.92980
H         -1.30530        2.04930        1.73380
H          1.15740        1.98490        1.60190
C         -2.82520        3.68570       -0.26690
H         -2.72340        4.25860        0.66140
H         -2.06930        4.02810       -0.98180
H         -3.81690        3.88030       -0.69200
H         -2.74320        1.62950       -0.93500
H         -4.53380        1.87360        0.51230
46
TS7a-4-CMD   SCF Done:  E(RM06) =  -1363.934198
C         -1.94620       -0.41570        0.85060
C         -2.77290       -0.03580       -0.41760
C         -1.66690       -1.91850        1.08210
C         -0.25270       -2.17860        0.60100
O         -0.61620        0.72110       -2.58720
H         -1.21060        0.67810        1.44440
H         -2.38100       -2.54910        0.54430
H         -1.75710       -2.15410        2.14480
C         -2.33590       -0.75920       -1.72760
C         -2.82000        1.49120       -0.60620
H         -3.49520        1.74420       -1.43230
H         -3.19790        1.97750        0.30020
H         -1.83910        1.90200       -0.84160
C         -4.22490       -0.50680       -0.13670
H         -4.62830       -0.00940        0.75350
H         -4.87500       -0.25860       -0.98410
H         -4.28410       -1.58940        0.02230
C         -0.96260       -0.48090       -2.35710
O         -0.24630       -1.48580       -2.67340
C          3.02100        0.60290       -0.60160
O          2.07490       -0.28620       -0.54420
O          3.49640        0.94910       -1.70610
H         -2.42530       -1.84080       -1.59370
H         -3.07060       -0.47840       -2.49460
Pd         0.22490       -0.09510        0.44480
Na         1.58170       -0.00910       -2.82380
C          0.80590       -2.37690        1.48870
O          0.40570        2.03380        0.38330
C         -0.29910        2.58820        1.28480
C         -0.20820        4.08020        1.45660
H         -0.33550        4.35170        2.50720
H          0.74120        4.45840        1.07350
H         -1.02580        4.53530        0.88440
O         -1.11180        1.93360        2.02000
H         -0.09400       -2.51600       -0.41980
H         -2.53430       -0.07800        1.71640
C          3.52870        1.18820        0.69520
H          2.79160        1.91070        1.06190
H          3.63000        0.40070        1.44870
H          4.48430        1.69500        0.54620
O          0.58020       -2.25040        2.80310
H          1.40930       -2.35950        3.30560
C          2.16310       -2.83960        1.07150
H          2.27120       -2.82570       -0.01220
H          2.93840       -2.20920        1.52080
H          2.30280       -3.86400        1.44110
46
TS7a-2-M06   SCF Done:  E(RM06) =  -1363.942483
Pd        -0.51720       -0.01290       -0.69750
C          3.14500       -0.98730       -0.71930
C          3.99540        0.20070       -0.15770
C          5.32900       -0.33160        0.35860
H          5.89320       -0.81800       -0.44940
H          5.94690        0.48470        0.75910
H          5.17900       -1.06860        1.16060
C          4.26730        1.18470       -1.29490
H          3.34030        1.62810       -1.68000
H          4.91920        1.99910       -0.94850
H          4.77390        0.67970       -2.12930
C          3.30850        0.94280        1.01130
H          3.78490        1.92420        1.15230
H          3.45460        0.40890        1.96360
C          1.81870        1.13930        0.87800
O          1.10270        1.55250        1.78430
O          1.36740        0.71860       -0.28680
Na        -1.12660        0.72220        2.12320
C         -1.96610        2.66160       -0.20890
O         -2.05490        2.43470        1.01660
O         -1.42100        1.89690       -1.07550
C          1.83210       -1.16020       -0.07190
H          3.00870       -0.90070       -1.80650
H          3.67020       -1.94470       -0.54630
C          0.64000       -1.78050       -0.59380
H          0.72610       -2.10690       -1.63970
C          0.08660       -2.85350        0.34780
H          1.86160       -1.17700        1.02590
O         -0.38330       -2.30380        1.57320
C         -2.54770        3.94980       -0.74020
C         -3.10700       -0.95960        0.00600
O         -2.70990       -0.77260        1.18020
O         -2.37520       -0.84030       -1.03980
C         -4.51420       -1.42380       -0.23400
H         -3.61950        3.98350       -0.50910
H         -2.07940        4.79770       -0.22580
H         -2.40710        4.05650       -1.81940
H         -4.56120       -2.50000       -0.01820
H         -5.20070       -0.91820        0.45280
H         -4.82670       -1.26240       -1.26920
C         -0.94780       -3.72950       -0.32850
H         -0.50520       -4.25260       -1.18580
H         -1.32230       -4.48140        0.37640
H         -1.79410       -3.13700       -0.69930
H          0.92750       -3.49990        0.65100
H         -1.23330       -1.85180        1.38230
46
TS7a-2-BP86   SCF Done:  E(RM06) =  -1363.933
Pd        -0.50220        0.00100       -0.68380
C          3.17660       -1.05710       -0.67210
C          4.02860        0.18700       -0.18750
C          5.42530       -0.28900        0.26210
H          5.95010       -0.79450       -0.56890
H          6.04640        0.56610        0.58650
H          5.35350       -1.00000        1.10580
C          4.18990        1.16470       -1.37350
H          3.21260        1.54020       -1.72020
H          4.81050        2.03030       -1.07660
H          4.68910        0.66470       -2.22340
C          3.36910        0.93230        1.01420
H          3.86350        1.91020        1.16170
H          3.51750        0.37670        1.96040
C          1.86690        1.15850        0.90260
O          1.15910        1.61480        1.81430
O          1.38530        0.71360       -0.26770
Na        -1.05740        0.61550        2.06250
C         -1.98210        2.62290       -0.15880
O         -2.12950        2.32050        1.05930
O         -1.36880        1.90780       -1.05430
C          1.84160       -1.18810       -0.02800
H          3.06470       -1.05100       -1.77000
H          3.70600       -1.99890       -0.40980
C          0.63900       -1.79800       -0.55590
H          0.72540       -2.13670       -1.60350
C          0.03440       -2.85910        0.39680
H          1.86580       -1.18970        1.07490
O         -0.48590       -2.27980        1.61430
C         -2.55330        3.94510       -0.66070
C         -3.14640       -0.93190       -0.04860
O         -2.79230       -0.84770        1.16800
O         -2.35460       -0.78020       -1.07080
C         -4.59100       -1.24310       -0.38440
H         -2.40440        4.08150       -1.74240
H         -3.63180        3.98480       -0.42820
H         -2.06750        4.77440       -0.11650
H         -4.90160       -2.15320        0.15660
H         -5.22220       -0.41070       -0.02530
H         -4.74480       -1.37720       -1.46530
C         -0.99460       -3.74170       -0.31650
H         -0.51610       -4.29780       -1.14250
H         -1.41990       -4.47120        0.39390
H         -1.81070       -3.13500       -0.74240
H          0.85890       -3.51100        0.74760
H         -1.34350       -1.82720        1.36840
46
TS7a-2   SCF Done:  E(RM06) =  -1363.939463
Pd        -0.50460       -0.01700       -0.70070
C          3.17850       -1.01700       -0.68090
C          4.00930        0.22130       -0.16060
C          5.39720       -0.25310        0.30230
H          5.93540       -0.73520       -0.52220
H          6.00140        0.59260        0.65210
H          5.31540       -0.97530        1.12360
C          4.18530        1.21800       -1.32270
H          3.22060        1.59540       -1.67450
H          4.79460        2.07240       -1.00410
H          4.69350        0.73790       -2.16720
C          3.32920        0.94210        1.03970
H          3.80140        1.91820        1.20000
H          3.47370        0.38200        1.97260
C          1.82970        1.14380        0.91050
O          1.11180        1.57270        1.81470
O          1.36720        0.70700       -0.25250
Na        -1.10760        0.67360        2.05150
C         -1.99630        2.63300       -0.18100
O         -2.13620        2.36750        1.03710
O         -1.39470        1.89350       -1.04430
C          1.84530       -1.18130       -0.04870
H          3.07080       -0.98300       -1.76910
H          3.71040       -1.95220       -0.44230
C          0.65610       -1.79920       -0.58820
H          0.75770       -2.12650       -1.62750
C          0.07860       -2.88300        0.34640
H          1.86460       -1.20140        1.04240
O         -0.41540       -2.33220        1.57730
C         -2.53150        3.94760       -0.72410
C         -3.12100       -0.94680        0.00310
O         -2.72890       -0.83020        1.19530
O         -2.36560       -0.82040       -1.03230
C         -4.57430       -1.25710       -0.26970
H         -2.93250        3.81890       -1.73310
H         -3.29950        4.35470       -0.06240
H         -1.70350        4.66520       -0.78090
H         -4.89720       -2.08420        0.36960
H         -5.17070       -0.37680       -0.00250
H         -4.74690       -1.50220       -1.31920
C         -0.95560       -3.75790       -0.35780
H         -0.49420       -4.28500       -1.20070
H         -1.34820       -4.50290        0.34210
H         -1.78480       -3.16010       -0.74440
H          0.90550       -3.53210        0.66320
H         -1.26330       -1.87530        1.37760
46
TS7a-1-oxd   SCF Done:  E(RM06) =  -1363.869988
C          2.29930        0.46950        0.95500
H          1.60590       -0.29610        1.32020
H          2.67030        0.97690        1.85690
C          3.48500       -0.21330        0.22720
C          4.64500        0.78770        0.08640
H          5.00950        1.10060        1.07240
H          5.48300        0.33890       -0.45960
H          4.33040        1.68630       -0.45960
C          3.93170       -1.40290        1.09360
H          3.14830       -2.16610        1.14710
H          4.83180       -1.86830        0.67540
H          4.16270       -1.07440        2.11440
C          3.11070       -0.70880       -1.20550
H          3.89670       -1.39690       -1.53390
H          3.10520        0.13940       -1.89630
C          1.76230       -1.41490       -1.31850
O          1.66580       -2.63330       -1.00220
O          0.76440       -0.72260       -1.74000
Na        -0.69230       -2.48460       -1.10650
C          1.51890        1.46330        0.15060
H          1.82570        1.63440       -0.87980
C          0.48620        2.25360        0.61900
Pd        -0.73570        0.63790       -0.33480
C         -0.93530       -1.02560        2.05760
O         -1.33070       -0.00530        2.62980
C         -0.85870       -2.37400        2.74260
H         -1.01550       -2.26320        3.81730
H         -1.63800       -3.02320        2.32620
H          0.10930       -2.84520        2.54710
C         -3.07180       -1.12910       -0.63080
C         -4.01380       -0.39010        0.28570
H         -4.88730       -1.00460        0.51270
H         -3.48630       -0.16800        1.22060
H         -4.31680        0.56020       -0.16210
O         -3.09590       -2.36660       -0.74400
O         -2.19920       -0.42510       -1.32610
O         -0.55310       -1.07250        0.80280
C         -0.17640        3.27760       -0.30570
O         -1.12310        2.50190       -1.07740
H         -1.77360        1.66760        0.18160
H          0.21740        2.24410        1.67400
H          0.56470        3.68910       -1.00180
C         -0.88710        4.38410        0.44950
H         -1.61970        3.95840        1.14600
H         -0.16190        4.97670        1.01950
H         -1.40640        5.04590       -0.25050
46
TS7a-1-meta   SCF Done:  E(RM06) =  -1363.91573
C         -3.05710       -1.55910        0.42040
H         -3.46980       -1.99930        1.33800
H         -2.84740       -2.38770       -0.27040
C         -4.17490       -0.67160       -0.21850
C         -5.36670       -1.59720       -0.53490
H         -5.72090       -2.09940        0.37400
H         -6.20590       -1.02750       -0.95260
H         -5.08880       -2.37110       -1.26120
C         -4.63940        0.39280        0.78870
H         -3.81810        1.03780        1.10660
H         -5.41730        1.02900        0.34980
H         -5.06040       -0.09090        1.67950
C         -3.72630       -0.03680       -1.56960
H         -4.59470        0.48920       -1.98760
H         -3.46090       -0.84070       -2.26430
C         -2.57050        0.96910       -1.54060
O         -2.72700        2.06080       -0.90470
O         -1.49540        0.67070       -2.15630
Na        -0.43820        2.22400       -0.79420
C         -1.77740       -0.83370        0.72540
H         -1.13960       -0.62760       -0.12730
C         -1.41140       -0.37180        1.92420
Pd         1.90210       -0.49740        0.26680
C          2.28610       -2.81650       -0.41860
O          1.15010       -2.40580        0.02370
C          2.51410       -4.23590       -0.79570
H          2.79960       -4.79350        0.10500
H          1.59390       -4.66980       -1.19490
H          3.32460       -4.30560       -1.52490
C          2.75250        2.31550       -0.52330
C          4.11670        2.31770       -1.13830
H          4.39790        1.28880       -1.38870
H          4.12930        2.93990       -2.03370
H          4.84380        2.68940       -0.40850
O          2.65320        1.55720        0.59530
O          1.78650        2.93760       -0.95650
O          3.21110       -1.92770       -0.48190
C         -0.20700        0.49790        2.18230
O          0.47900        0.80120        0.95320
H         -2.02940       -0.56350        2.80230
C         -0.61530        1.82880        2.82320
H         -1.10710        1.64680        3.78500
H          0.26640        2.45570        2.99520
H         -1.31980        2.36570        2.17670
H          0.49350       -0.01270        2.85920
H          1.55260        1.51700        0.97630
46
TS7a-1-CMD-a   SCF Done:  E(RM06) =  -1363.943344
C         -3.83510       -1.40310        0.03790
H         -4.23940       -1.99570        0.86940
H         -4.03240       -1.96480       -0.88560
C         -4.64990       -0.06980       -0.02460
C         -6.11600       -0.44520       -0.31910
H         -6.50300       -1.13070        0.44520
H         -6.75560        0.44590       -0.32600
H         -6.21310       -0.93830       -1.29440
C         -4.59150        0.64000        1.33730
H         -3.56480        0.85630        1.63800
H         -5.14070        1.58850        1.30500
H         -5.05050        0.00910        2.10940
C         -4.18060        0.85870       -1.18490
H         -4.86860        1.71390       -1.21720
H         -4.28220        0.31780       -2.13170
C         -2.76290        1.43660       -1.11590
O         -2.46440        2.21340       -0.15250
O         -1.93680        1.11770       -2.03260
Na        -0.25790        1.70430       -0.56240
C         -2.35160       -1.22790        0.19960
H         -1.80720       -0.97750       -0.70520
C         -1.68590       -1.27810        1.35690
Pd         2.26770       -0.02510        0.10120
C          3.26260        2.23600       -0.04560
O          4.00460        1.20810       -0.15870
C          3.77570        3.62890       -0.14300
H          3.27460        4.13610       -0.97500
H          3.52730        4.16920        0.77680
H          4.85550        3.62960       -0.30030
O          2.00070        2.01790        0.16720
C         -0.22120       -0.94720        1.53070
O          0.31690       -0.55890        0.24300
H         -2.20520       -1.52260        2.28420
C         -0.03400        0.16580        2.56140
H         -0.42150       -0.15950        3.53280
H          1.02700        0.41300        2.67670
H         -0.58310        1.06830        2.26620
H          0.32650       -1.83940        1.87020
C          2.06510       -2.86300       -0.59760
O          0.81470       -2.67060       -0.81550
C          2.62350       -4.21640       -0.92000
H          2.07880       -4.97300       -0.34580
H          2.45710       -4.42200       -1.98290
H          3.68880       -4.26600       -0.69310
O          2.85070       -1.97750       -0.13000
H          0.47640       -1.64190       -0.38880
46
TS7a-1-CMD   SCF Done:  E(RM06) =  -1363.94844
C         -2.44820        0.25960        1.08370
H         -2.38470        1.34900        1.17310
H         -3.03070       -0.09120        1.95130
C         -3.25260       -0.12760       -0.20020
C         -4.72360        0.24360        0.08570
H         -4.80950        1.30680        0.34250
H         -5.35020        0.05880       -0.79480
H         -5.13070       -0.33980        0.92060
C         -2.79720        0.68850       -1.42110
H         -1.76140        0.49160       -1.68840
H         -3.42330        0.44230       -2.28760
H         -2.90170        1.76130       -1.22170
C         -3.22730       -1.65790       -0.50330
H         -3.86860       -1.82030       -1.38010
H         -3.68400       -2.19660        0.33320
C         -1.88380       -2.33770       -0.80810
O         -1.11620       -1.85930       -1.70100
O         -1.57600       -3.36470       -0.11410
Na         0.62730       -2.99030       -0.62010
C         -1.10400       -0.37240        1.27260
H         -1.07480       -1.42940        1.03300
C         -0.03230        0.06270        2.03660
Pd         0.67990        0.35830        0.01040
C         -0.41280        3.05740        0.00500
O         -0.28730        3.10220        1.23600
C         -1.05770        4.19490       -0.76510
H         -2.14090        4.02350       -0.78450
H         -0.86810        5.14240       -0.25470
H         -0.70060        4.24050       -1.79640
C          3.40270       -0.00030       -1.10140
C          4.56730        0.26800       -2.01700
H          4.34710        1.08470       -2.70570
H          5.45200        0.50650       -1.41830
H          4.78640       -0.64320       -2.58510
O          3.58270       -0.85020       -0.15930
O          2.31310        0.62050       -1.32100
O         -0.05790        2.05710       -0.75670
C          1.11290       -0.93270        2.27120
O          1.46290       -1.33950        0.89130
H          2.54140       -1.11190        0.51490
H         -0.03110        1.01900        2.54960
C          2.30910       -0.33350        2.98500
H          2.01970       -0.05100        4.00300
H          3.12220       -1.06330        3.04450
H          2.66840        0.56050        2.46400
H          0.76040       -1.83190        2.78540
64
TS6b-M06   SCF Done:  E(RM06) =  -1653.86305
C         -2.57356       -0.55555       -1.22274
C         -3.96854       -0.59219       -0.56315
C         -1.87224        0.78422       -1.21544
C         -1.38466        1.43312       -0.06786
O         -2.07564       -0.42918        2.52022
H         -2.67487       -0.87370       -2.27137
H         -1.95494       -1.31508       -0.72700
H         -0.34258        0.44074       -2.16707
C         -3.89067       -0.38571        0.96586
C         -4.58187       -1.95308       -0.88969
H         -5.58242       -2.03875       -0.44188
H         -4.68796       -2.08039       -1.97687
H         -3.96645       -2.77366       -0.50237
C         -4.86300        0.49656       -1.14933
H         -4.95725        0.38116       -2.23938
H         -5.87202        0.44150       -0.71620
H         -4.47250        1.50466       -0.94648
C         -2.76690       -1.10946        1.70437
O         -2.55464       -2.33170        1.46597
H         -3.81371        0.68530        1.19960
H         -4.84751       -0.72319        1.39657
Pd         0.26365        0.26893       -0.72792
Na        -0.30638       -1.94088        2.25577
C         -1.18828        2.92012       -0.05766
H         -1.53603        0.98615        0.92230
O         -0.09989        3.23741        0.83235
H         -2.06149        1.42668       -2.08218
N          1.77413       -1.40586       -1.06474
C          0.78558       -2.40383       -1.04804
O          0.44051       -2.91555        0.01126
C          0.22646       -2.80129       -2.37417
H          0.75987       -3.70187       -2.70801
H         -0.83125       -3.06060       -2.26404
H          0.34924       -2.02553       -3.13739
C          2.72196       -1.39671        0.07283
H          3.06626       -2.42955        0.23374
C          1.96760       -0.99589        1.34442
O          1.08038       -0.07402        1.25902
O          2.19810       -1.61719        2.39608
C          3.97056       -0.53415       -0.22284
C          4.75442       -1.17201       -1.37112
C          3.61931        0.90790       -0.57605
C          4.85473       -0.54278        1.02324
H          5.00682       -2.21782       -1.14608
H          4.21542       -1.15014       -2.32951
H          5.69313       -0.62291       -1.52495
H          3.13755        1.42741        0.26294
H          4.53810        1.45818       -0.82359
H          2.95255        0.97196       -1.45004
H          5.79746       -0.02243        0.80738
H          4.37749       -0.02967        1.86859
H          5.09632       -1.56810        1.33715
H          2.19858       -1.26794       -1.98213
C          1.15807        3.44141        0.40297
C          1.41634        3.54998       -1.06651
H          1.10592        2.63584       -1.59469
H          0.86006        4.39200       -1.49759
H          2.48637        3.71144       -1.21953
O          2.02554        3.56013        1.24635
C         -2.41554        3.60791        0.50150
H         -2.63580        3.23458        1.51014
H         -2.25623        4.69141        0.55140
H         -3.28204        3.41011       -0.14201
H         -0.97628        3.29133       -1.06895
64
TS6b-BP86   SCF Done:  E(RM06) =  -1653.85295
C         -2.56372       -0.66089       -1.22689
C         -3.99931       -0.63151       -0.61505
C         -1.82705        0.67743       -1.25768
C         -1.38020        1.37832       -0.08653
O         -2.23792       -0.29560        2.59804
H         -2.63160       -1.02544       -2.26779
H         -1.98118       -1.40997       -0.66622
H         -0.42523        0.38021       -2.08494
C         -3.97335       -0.33429        0.91843
C         -4.62921       -2.01724       -0.87879
H         -5.66020       -2.05275       -0.48030
H         -4.67566       -2.23059       -1.96302
H         -4.04460       -2.81244       -0.38720
C         -4.85655        0.45163       -1.30207
H         -4.91488        0.27384       -2.39235
H         -5.88668        0.44555       -0.90060
H         -4.44201        1.46426       -1.14142
C         -2.86924       -1.02343        1.74524
O         -2.59735       -2.25912        1.54094
H         -3.89095        0.75236        1.09191
H         -4.95087       -0.64177        1.33975
Pd         0.26940        0.21620       -0.65780
Na        -0.40521       -1.72879        2.37147
C         -1.23164        2.88359       -0.11724
H         -1.60154        0.97015        0.91035
O         -0.13164        3.26835        0.77581
H         -2.05993        1.31528       -2.12567
N          1.79986       -1.36856       -1.04800
C          0.81248       -2.39800       -1.05539
O          0.51655       -2.98720       -0.00448
C          0.22503       -2.74716       -2.40198
H          0.72112       -3.67032       -2.75552
H         -0.84867       -2.95838       -2.28553
H          0.37354       -1.95461       -3.15216
C          2.77725       -1.38772        0.08080
H          3.10382       -2.43205        0.22780
C          2.05001       -0.97666        1.37975
O          1.10203       -0.07585        1.29329
O          2.36153       -1.52557        2.46310
C          4.04390       -0.52368       -0.23370
C          4.81454       -1.17495       -1.40564
C          3.67672        0.93000       -0.59013
C          4.95216       -0.52945        1.01569
H          5.08691       -2.22017       -1.17209
H          4.24152       -1.17291       -2.35222
H          5.74544       -0.61127       -1.59520
H          3.12275        1.42096        0.22712
H          4.59870        1.51166       -0.77122
H          3.06459        0.98909       -1.50847
H          5.90486       -0.02360        0.77826
H          4.48617        0.00462        1.86138
H          5.18139       -1.55915        1.34397
H          2.21872       -1.20194       -1.97155
C          1.14280        3.44654        0.31140
C          1.38969        3.46134       -1.17887
H          1.05966        2.50949       -1.63946
H          0.83044        4.28443       -1.65851
H          2.46573        3.59801       -1.35336
O          2.02394        3.62206        1.15304
C         -2.48615        3.56113        0.43649
H         -2.68596        3.22067        1.46689
H         -2.35888        4.65732        0.43594
H         -3.35432        3.30341       -0.19418
H         -1.03269        3.24104       -1.14091
64
TS6b-a   SCF Done:  E(RM06) =  -1653.859037
Na         1.19300       -2.92203       -0.40647
N          3.99654       -0.39954        0.65120
C          4.06964       -1.71960        0.88890
O          3.11314       -2.48974        0.65565
C          5.36357       -2.24877        1.45511
H          6.09381       -1.46395        1.66869
H          5.14617       -2.80219        2.37411
H          5.79429       -2.95387        0.73588
C          2.82445        0.23779        0.05374
H          1.98456        0.11153        0.74750
C          2.45326       -0.49004       -1.26570
O          3.35015       -0.78791       -2.07012
O          1.20486       -0.78823       -1.45041
C          3.04955        1.77154       -0.13569
C          3.20166        2.42335        1.25242
C          4.29156        2.07334       -0.99583
C          1.81277        2.37620       -0.82495
H          2.31455        2.23814        1.87077
H          4.07744        2.04863        1.79446
H          3.32043        3.50774        1.14539
H          4.22294        1.59077       -1.97466
H          4.37319        3.15544       -1.14901
H          5.22370        1.74536       -0.52073
H          1.91710        3.46599       -0.88040
H          1.68867        1.99914       -1.84604
H          0.89445        2.15262       -0.27019
H          4.82227        0.15789        0.82300
C         -3.31882       -0.97860       -1.11793
C         -3.79529       -2.02083       -0.05966
C         -2.74159       -2.49756        0.99787
H         -4.20634       -0.71902       -1.70872
H         -3.09630       -3.46232        1.38192
C         -1.30122       -2.71485        0.53648
O         -1.05435       -3.56568       -0.36099
O         -0.37156       -2.02758        1.11834
H         -2.72109       -1.82083        1.85347
C         -4.26696       -3.24793       -0.86815
H         -4.74048       -3.98244       -0.20584
H         -5.00062       -2.95929       -1.63063
H         -3.42317       -3.73497       -1.36633
C         -4.99956       -1.45294        0.71704
H         -5.82720       -1.22892        0.03317
H         -5.36005       -2.17815        1.45638
H         -4.74401       -0.53061        1.25071
H         -2.64183       -1.48128       -1.81562
C         -2.25496        0.68175        0.62202
H         -2.48801        0.00900        1.43813
C         -2.68028        0.35573       -0.70151
Pd        -0.52455       -0.09711       -0.27141
C         -2.09306        2.10893        1.09237
H         -1.36467        0.57139       -1.46038
H         -2.99668        1.20466       -1.31131
O         -1.63499        2.90103       -0.03687
C         -1.88038        4.22768       -0.02646
C         -1.28499        4.88947       -1.23728
H         -0.20013        4.73645       -1.23875
H         -1.68414        4.42878       -2.14691
H         -1.51183        5.95615       -1.22669
O         -2.50018        4.79070        0.86035
C         -1.11422        2.23992        2.25441
H         -0.11568        1.90427        1.95533
H         -1.05721        3.28017        2.58500
H         -1.45283        1.62343        3.09388
H         -3.07801        2.48826        1.39117
64
TS6b-4-a   SCF Done:  E(RM06) =  -1653.853158
C         -2.66930       -0.82745       -1.59788
C         -3.90892       -1.30052       -0.78577
C         -2.26849        0.65810       -1.54145
C         -1.42120        1.06766       -0.35472
O         -1.53256       -1.32333        1.82560
H         -2.88682       -1.05497       -2.64909
H         -1.80085       -1.44354       -1.33233
H         -3.16511        1.29466       -1.54490
H         -1.73788        0.90993       -2.46690
C         -3.69218       -1.26582        0.75687
C         -4.23742       -2.73087       -1.26070
H         -5.05461       -3.16211       -0.66994
H         -4.55159       -2.71785       -2.31190
H         -3.37245       -3.39261       -1.16998
C         -5.13160       -0.41269       -1.09146
H         -5.29808       -0.33608       -2.17334
H         -6.03576       -0.84079       -0.64171
H         -5.01811        0.60223       -0.69355
C         -2.45474       -2.00243        1.26971
O         -2.37910       -3.26158        1.09448
H         -3.64391       -0.22743        1.09887
H         -4.57343       -1.72115        1.22692
Pd         0.66004        0.75337       -0.64839
Na        -0.11258       -3.03066        1.02424
C         -0.93327        2.39076       -0.24069
H         -1.55107        0.51810        0.57697
H          0.65715        2.31220       -0.81288
N          2.84745        0.32261       -0.86769
C          2.95619        0.16975       -2.27058
O          2.89607       -0.94115       -2.77859
C          3.16225        1.43996       -3.05510
H          4.22687        1.51033       -3.31046
H          2.59314        1.38281       -3.98598
H          2.87397        2.33395       -2.49646
C          3.14624       -0.87590       -0.03678
H          3.99102       -1.40390       -0.48902
C          1.94998       -1.83918       -0.08007
O          0.78771       -1.37615       -0.38575
O          2.12292       -3.03700        0.23822
C          3.56466       -0.47122        1.42074
C          4.80988        0.43770        1.34259
C          2.43824        0.25669        2.17718
C          3.95762       -1.73755        2.20661
H          5.61616       -0.04408        0.77727
H          4.60345        1.41165        0.88210
H          5.17720        0.64165        2.35413
H          1.53625       -0.36069        2.25726
H          2.77420        0.49097        3.19382
H          2.15611        1.20037        1.69641
H          4.37819       -1.44213        3.17426
H          3.09698       -2.38371        2.39478
H          4.71366       -2.32303        1.67106
H          3.29077        1.17612       -0.53466
O         -0.60033        2.85113        1.05585
C         -1.54079        2.98943        2.05396
C         -3.00009        2.95322        1.69378
H         -3.24172        3.84895        1.11048
H         -3.26812        2.07956        1.09612
H         -3.58073        2.95772        2.61653
O         -1.11282        3.20301        3.16784
C         -1.27625        3.49607       -1.20899
H         -2.31506        3.80460       -1.03993
H         -0.62189        4.35708       -1.05528
H         -1.18367        3.15138       -2.24038
64
TS6b-4   SCF Done:  E(RM06) =  -1653.863923
C         -3.78561       -0.23217       -1.05586
C         -4.14133       -0.88936        0.30460
C         -3.16754        1.18142       -1.09206
C         -1.80192        1.34487       -0.46203
O         -1.25664       -1.85767       -0.42225
H         -4.72706       -0.16409       -1.61733
H         -3.13809       -0.90939       -1.61950
H         -3.83762        1.89412       -0.58831
H         -3.12824        1.48986       -2.14110
C         -2.93373       -1.22578        1.22652
C         -4.88091       -2.20654       -0.00668
H         -5.15909       -2.72738        0.91740
H         -5.79804       -2.01640       -0.57699
H         -4.25243       -2.88362       -0.59908
C         -5.07804        0.03541        1.10418
H         -5.95246        0.31506        0.50376
H         -5.43773       -0.46352        2.01208
H         -4.57068        0.95768        1.41171
C         -1.87374       -2.16692        0.67082
O         -1.58770       -3.22414        1.28479
C          2.49739       -1.36069       -0.99221
O          1.29295       -1.39920       -1.47025
O          3.26245       -2.33750       -1.07267
C          2.93663       -0.02094       -0.33559
H          2.71959        0.73855       -1.09614
C          4.43879        0.13768        0.04458
C          4.86622       -0.84147        1.15142
C          5.30401       -0.05705       -1.21489
C          4.64830        1.58142        0.54892
H          4.28261       -0.68444        2.06535
H          4.73884       -1.87917        0.83636
H          5.92226       -0.68106        1.40050
H          4.99183        0.62768       -2.01441
H          6.35368        0.15911       -0.98330
H          5.24073       -1.07839       -1.59526
H          5.71058        1.75435        0.75685
H          4.32890        2.31643       -0.20139
H          4.09399        1.77681        1.47330
N          2.04804        0.31685        0.78731
H          1.79147        1.29345        0.87191
C          1.49871       -0.54636        1.65827
C          0.58858        0.03814        2.71189
H         -0.40688       -0.39915        2.58426
H          0.95591       -0.26579        3.69741
H          0.51784        1.12793        2.67503
O          1.69882       -1.78018        1.60261
H         -2.42513       -0.30728        1.53211
H         -3.32321       -1.68268        2.14132
Pd        -0.34351       -0.02533       -1.08108
Na         0.59244       -3.14000        0.12776
C         -0.79382        2.21608       -0.96260
H         -1.76543        1.20703        0.61582
H          0.36133        1.26291       -1.64108
O          0.12693        2.74972       -0.01844
C         -0.25788        3.43248        1.10530
O          0.60994        3.63250        1.93171
C         -1.68079        3.90071        1.25073
H         -2.17792        4.07765        0.29605
H         -2.25191        3.14827        1.80602
H         -1.66849        4.81808        1.84260
C         -0.93378        3.08862       -2.18594
H         -1.56615        3.95013       -1.94077
H          0.04582        3.45268       -2.50418
H         -1.39180        2.53606       -3.00784
64
TS6b-3-M06   SCF Done:  E(RM06) =  -1653.874015
C          2.88351       -0.19142        1.39360
C          3.98850       -0.73403        0.47185
C          2.47646        1.27356        1.28142
C          1.97287        1.78278       -0.05317
O          1.10518       -1.14744       -1.09890
H          3.23232       -0.33547        2.42969
H          1.99142       -0.83010        1.29259
H          3.33628        1.90331        1.57256
H          1.70121        1.46741        2.04010
C          3.51633       -0.92641       -0.99049
C          4.42159       -2.08718        1.03779
H          5.15227       -2.57745        0.37876
H          4.88878       -1.95556        2.02407
H          3.56764       -2.76763        1.16032
C          5.19627        0.19742        0.45587
H          5.55725        0.38352        1.47829
H          6.02147       -0.25159       -0.11536
H          4.96354        1.16808       -0.00408
C          2.25129       -1.73441       -1.09379
O          2.30892       -2.98232       -1.15010
H          3.37589        0.04062       -1.48509
H          4.30819       -1.46275       -1.53158
Pd         0.33169        0.75115       -0.75684
Na         0.03627       -3.28692       -0.69310
C          1.31734        3.07180       -0.01819
O         -1.27708        2.21916        1.54373
C         -1.36122        2.81806        0.48038
C         -2.40224        3.85277        0.18535
H         -1.90799        4.82572        0.06148
H         -2.90810        3.62607       -0.76026
H         -3.12978        3.91147        0.99930
O         -0.51194        2.66017       -0.53217
H          2.68715        1.72456       -0.88431
N         -1.87304       -0.76997        1.27283
C         -0.83954       -1.42178        1.83739
O         -0.46101       -2.53941        1.44288
C         -0.22416       -0.75146        3.02902
H          0.80736       -1.09020        3.16258
H         -0.25624        0.34110        2.94784
H         -0.79383       -1.03843        3.92303
C         -2.66372       -1.34867        0.19911
H         -2.75887       -2.42126        0.42071
C         -1.94319       -1.24908       -1.15811
O         -1.57290       -0.09936       -1.55706
O         -1.78027       -2.31555       -1.79355
C         -4.09837       -0.77025        0.16433
C         -4.82067       -1.18595        1.44410
C         -4.12595        0.75237        0.04468
C         -4.82635       -1.37864       -1.03300
H         -4.85361       -2.28062        1.54301
H         -4.33395       -0.77740        2.33986
H         -5.85566       -0.81641        1.42992
H         -3.58700        1.09757       -0.84631
H         -5.16810        1.09300       -0.03216
H         -3.69426        1.24803        0.92655
H         -5.88497       -1.08548       -1.01475
H         -4.40535       -1.03435       -1.98824
H         -4.77815       -2.47708       -1.01527
H         -2.00996        0.20703        1.52461
C          1.56391        4.08219       -1.06288
H          0.80867        4.87457       -1.05977
H          2.53780        4.54235       -0.83087
H          1.63641        3.62363       -2.05606
H          1.02386        3.44501        0.96754
64
TS6b-3-BP86   SCF Done:  E(RM06) =  -1653.863918
C          2.99545       -0.21051        1.37998
C          4.08359       -0.69950        0.38271
C          2.53305        1.25722        1.31626
C          1.96956        1.78309       -0.00562
O          1.09214       -1.17047       -0.96529
H          3.39657       -0.36497        2.40086
H          2.11410       -0.87201        1.29669
H          3.39026        1.91065        1.58360
H          1.77801        1.41199        2.10932
C          3.52678       -0.88794       -1.07183
C          4.59988       -2.06337        0.89606
H          5.33922       -2.49646        0.19762
H          5.08767       -1.94538        1.88105
H          3.77459       -2.78907        1.00856
C          5.26247        0.29184        0.31343
H          5.67975        0.47133        1.32184
H          6.07238       -0.10963       -0.32317
H          4.95549        1.26622       -0.10778
C          2.26998       -1.73121       -1.09259
O          2.33260       -2.99282       -1.17774
H          3.32309        0.08658       -1.54032
H          4.29720       -1.40068       -1.67344
Pd         0.33519        0.71899       -0.71858
Na         0.06941       -3.29814       -0.50920
C          1.26618        3.05491        0.08050
O         -1.45567        2.29220        1.46718
C         -1.47541        2.81918        0.34741
C         -2.53788        3.78686       -0.11841
H         -3.33728        3.86591        0.63231
H         -2.07399        4.77631       -0.28181
H         -2.95430        3.45383       -1.08375
O         -0.52353        2.63252       -0.59980
H          2.68258        1.76607       -0.84696
N         -1.90081       -0.70877        1.28628
C         -0.85183       -1.31769        1.89584
O         -0.48712       -2.49031        1.60091
C         -0.20288       -0.53586        3.01933
H          0.83973       -0.86100        3.14666
H         -0.23960        0.54959        2.83280
H         -0.74792       -0.74344        3.95879
C         -2.67454       -1.36190        0.23016
H         -2.74294       -2.42750        0.50647
C         -1.92479       -1.30909       -1.13412
O         -1.54578       -0.15695       -1.57935
O         -1.74168       -2.41024       -1.73592
C         -4.13777       -0.81433        0.14374
C         -4.87257       -1.18610        1.44939
C         -4.18443        0.71542       -0.05325
C         -4.83355       -1.50470       -1.04935
H         -4.90317       -2.28227        1.59211
H         -4.37877       -0.73906        2.33061
H         -5.91362       -0.81571        1.41986
H         -3.58614        1.02384       -0.92609
H         -5.22919        1.03830       -0.21259
H         -3.80907        1.25677        0.83304
H         -5.90535       -1.23689       -1.06620
H         -4.39393       -1.19163       -2.01368
H         -4.75548       -2.60514       -0.97915
H         -1.99956        0.30444        1.41781
C          1.54557        4.16712       -0.86982
H          0.75780        4.93683       -0.84831
H          2.49360        4.63800       -0.53527
H          1.69579        3.79646       -1.89720
H          0.90689        3.34291        1.07889
64
TS6b-3-a   SCF Done:  E(RM06) =  -1653.855048
C          2.97663        0.76954        1.13350
C          4.38964        0.39137        0.61064
C          2.22686        1.91100        0.40959
C          1.18504        1.47619       -0.61392
O          2.49157       -1.22845       -1.91469
H          3.09905        1.05536        2.18612
H          2.34895       -0.13052        1.14094
H          2.94644        2.56561       -0.10361
H          1.73419        2.55204        1.15174
C          4.35993       -0.12299       -0.85847
C          4.97208       -0.66673        1.56803
H          5.94406       -1.02738        1.20986
H          5.12085       -0.23127        2.56428
H          4.31120       -1.53100        1.66619
C          5.32727        1.61573        0.64812
H          5.34095        2.06298        1.65002
H          6.35362        1.31979        0.39830
H          5.02889        2.39298       -0.06417
C          3.48261       -1.34765       -1.12317
O          3.76424       -2.43716       -0.52735
H          4.03324        0.68688       -1.51870
H          5.38738       -0.38547       -1.14310
Pd        -0.49534        0.60592        0.23645
Na         1.54752       -2.94741       -0.62364
C          0.45941        2.56042       -1.26927
H          1.51335        0.70175       -1.31296
N         -2.37453       -0.43562        0.98668
C         -2.28409       -0.21156        2.36680
O         -1.82547       -1.07363        3.10948
C         -2.73550        1.14464        2.85118
H         -3.41717        1.00160        3.69515
H         -1.86002        1.69291        3.21529
H         -3.22535        1.73319        2.07282
C         -2.27364       -1.83102        0.50032
H         -2.75684       -2.48513        1.23155
C         -0.79987       -2.25704        0.44619
O          0.12268       -1.34646        0.35544
O         -0.50084       -3.46685        0.43886
C         -3.01328       -2.02179       -0.87009
C         -4.48954       -1.60795       -0.69385
C         -2.37299       -1.19491       -2.00047
C         -2.98088       -3.51241       -1.25890
H         -4.95568       -2.15323        0.13522
H         -4.61438       -0.53465       -0.51222
H         -5.04429       -1.84173       -1.60915
H         -1.31917       -1.46011       -2.14703
H         -2.90185       -1.39203       -2.94015
H         -2.43085       -0.11902       -1.80619
H         -3.60341       -3.66472       -2.14758
H         -1.96873       -3.85065       -1.49362
H         -3.37483       -4.14484       -0.45513
H         -3.02699        0.17511        0.49566
C         -2.24303        2.92240       -0.43856
C         -2.42580        4.39368       -0.69749
H         -1.61076        4.77824       -1.31820
H         -3.38920        4.58020       -1.17462
H         -2.38620        4.92291        0.26211
O         -3.14826        2.09810       -0.51326
O         -1.00150        2.59888       -0.04271
C         -0.12151        2.36106       -2.62716
H         -0.88697        3.10115       -2.87284
H          0.71137        2.50779       -3.33124
H         -0.51175        1.34922       -2.76415
H          0.74012        3.58342       -1.02805
64
TS6b-3   SCF Done:  E(RM06) =  -1653.872389
C          2.97424       -0.23200        1.39176
C          4.06808       -0.74618        0.41955
C          2.53763        1.23944        1.31691
C          2.00440        1.76987       -0.01281
O          1.11625       -1.15582       -1.01422
H          3.35307       -0.38464        2.41113
H          2.09211       -0.87370        1.30107
H          3.39129        1.87365        1.59975
H          1.77435        1.39932        2.08810
C          3.54112       -0.93449       -1.04028
C          4.55005       -2.11077        0.95195
H          5.29087       -2.55676        0.27770
H          5.01574       -1.99419        1.93777
H          3.71825       -2.81664        1.05192
C          5.26340        0.21966        0.36878
H          5.66204        0.39428        1.37576
H          6.07055       -0.19666       -0.24602
H          4.98486        1.18967       -0.05819
C          2.26714       -1.74541       -1.09325
O          2.31043       -2.99853       -1.16851
H          3.37233        0.03142       -1.51737
H          4.30669       -1.46463       -1.61522
Pd         0.35470        0.73831       -0.73322
Na         0.04984       -3.23504       -0.59035
C          1.34289        3.05669        0.05465
O         -1.34760        2.28369        1.51301
C         -1.39408        2.82981        0.41500
C         -2.46148        3.81301        0.00924
H         -1.99440        4.78317       -0.19472
H         -2.94134        3.47626       -0.91477
H         -3.20422        3.91464        0.80182
O         -0.48190        2.64633       -0.54913
H          2.71899        1.72967       -0.83725
N         -1.94934       -0.75060        1.28638
C         -0.91194       -1.38640        1.86372
O         -0.55207       -2.53367        1.51293
C         -0.25260       -0.66613        3.01566
H          0.77209       -1.02025        3.13394
H         -0.26082        0.41706        2.87261
H         -0.80645       -0.89513        3.93442
C         -2.73054       -1.34886        0.20641
H         -2.82525       -2.41112        0.44256
C         -1.95964       -1.26762       -1.13625
O         -1.56669       -0.11867       -1.53659
O         -1.76143       -2.34805       -1.74981
C         -4.17553       -0.76809        0.12971
C         -4.91501       -1.13383        1.42982
C         -4.19679        0.76010       -0.05354
C         -4.89073       -1.43156       -1.06198
H         -4.94781       -2.22066        1.57423
H         -4.43082       -0.68863        2.30590
H         -5.94692       -0.76527        1.39340
H         -3.64110        1.06312       -0.94400
H         -5.23308        1.10190       -0.15863
H         -3.77140        1.28236        0.80989
H         -5.94416       -1.12995       -1.08022
H         -4.44382       -1.13617       -2.01821
H         -4.85122       -2.52517       -0.99193
H         -2.05661        0.24042        1.47700
C          1.61572        4.12683       -0.93844
H          0.84713        4.90306       -0.92397
H          2.57195        4.58617       -0.64403
H          1.73068        3.72021       -1.94702
H          1.01353        3.38396        1.03911
64
TS6b   SCF Done:  E(RM06) =  -1653.865785
C         -2.60547       -0.64830       -1.23884
C         -4.00505       -0.67071       -0.55866
C         -1.89388        0.70058       -1.26631
C         -1.41289        1.38135       -0.11740
O         -2.18819       -0.38152        2.63305
H         -2.71984       -0.97565       -2.27802
H         -1.98619       -1.39505       -0.74031
H         -0.47303        0.38305       -2.10006
C         -3.92274       -0.41357        0.97508
C         -4.61340       -2.05985       -0.83183
H         -5.61313       -2.13235       -0.38642
H         -4.71126       -2.23871       -1.90975
H         -3.99266       -2.85133       -0.40343
C         -4.91797        0.40361       -1.17532
H         -5.02915        0.24679       -2.25554
H         -5.91688        0.36692       -0.72421
H         -4.51975        1.41316       -1.01724
C         -2.78003       -1.08625        1.75130
O         -2.44843       -2.28282        1.48470
H         -3.86330        0.66024        1.17336
H         -4.86604       -0.75419        1.42381
Pd         0.26244        0.25045       -0.70650
Na        -0.31157       -1.72252        2.38117
C         -1.25388        2.88337       -0.13131
H         -1.59349        0.96601        0.87168
O         -0.16937        3.24450        0.76984
H         -2.12663        1.33036       -2.12603
N          1.82917       -1.37008       -1.07607
C          0.86893       -2.40286       -1.11816
O          0.54157       -2.98777       -0.08811
C          0.30785       -2.74494       -2.47328
H          0.79456       -3.66686       -2.81438
H         -0.76272       -2.93887       -2.37807
H          0.48059       -1.95934       -3.21247
C          2.76888       -1.38146        0.07975
H          3.09854       -2.41291        0.23263
C          1.99334       -0.98694        1.34967
O          1.10829       -0.05157        1.25440
O          2.20448       -1.60647        2.41209
C          4.03494       -0.50834       -0.18117
C          4.84876       -1.14094       -1.32804
C          3.68373        0.94686       -0.53341
C          4.89631       -0.52649        1.09643
H          5.11346       -2.17973       -1.09879
H          4.31223       -1.12961       -2.28503
H          5.77674       -0.57749       -1.47585
H          3.12145        1.43171        0.26852
H          4.60700        1.51698       -0.68885
H          3.09705        1.01646       -1.45654
H          5.84266       -0.00833        0.90644
H          4.39795       -0.01939        1.92904
H          5.12558       -1.55156        1.40929
H          2.26655       -1.18801       -1.97694
C          1.09658        3.46791        0.34817
C          1.37915        3.55682       -1.12917
H          1.08737        2.63227       -1.64083
H          0.81670        4.38433       -1.57583
H          2.44715        3.72690       -1.26544
O          1.95227        3.62031        1.20481
C         -2.50370        3.56848        0.41221
H         -2.71810        3.22236        1.42842
H         -2.35924        4.65355        0.42809
H         -3.36147        3.33522       -0.22659
H         -1.04371        3.24326       -1.14037
59
TS6a-M06   SCF Done:  E(RM06) =  -1501.255634
C          2.53070       -0.16370        1.27100
C          3.86840       -0.43840        0.55370
C          1.83110        1.13610        0.92460
C          1.35670        1.47770       -0.35380
O          1.87280       -1.11950       -2.44480
H          2.71460       -0.15980        2.35600
H          1.87210       -1.01880        1.07410
H          0.31750        0.98080        1.93940
C          3.69000       -0.69160       -0.96020
C          4.49400       -1.66200        1.22240
H          5.46230       -1.89870        0.75810
H          4.67110       -1.47500        2.29150
H          3.85010       -2.54470        1.13030
C          4.81470        0.74630        0.72900
H          4.99960        0.94500        1.79520
H          5.78370        0.54230        0.25090
H          4.41090        1.66480        0.27730
C          2.48870       -1.51970       -1.41270
O          2.14860       -2.54390       -0.75450
H          3.66030        0.26300       -1.50380
H          4.59580       -1.20690       -1.32080
Pd        -0.31420        0.57040        0.55730
Na        -0.02950       -2.29980       -1.73920
C          1.06810        2.88780       -0.77680
H          1.52200        0.79720       -1.19440
C          2.32550        3.50510       -1.36890
H          2.12040        4.52120       -1.73120
H          3.11230        3.55720       -0.60300
H          2.69700        2.91060       -2.21330
O          0.60650        3.63550        0.33670
H          0.54300        4.56070        0.05330
H          0.28260        2.84480       -1.55400
H          2.00580        1.97130        1.60740
N         -2.09440       -0.66650        1.17390
C         -1.33020       -1.82250        1.39770
O         -1.11920       -2.61500        0.48530
C         -0.81560       -2.01870        2.78560
H         -1.40810       -2.81280        3.25910
H          0.22290       -2.36370        2.73970
H         -0.88190       -1.11500        3.39930
C         -3.02350       -0.67720        0.02000
H         -3.63950       -1.58650        0.08980
C         -2.20960       -0.79230       -1.27280
O         -1.12690       -0.10820       -1.35330
O         -2.60080       -1.55820       -2.16750
C         -3.98100        0.53940        0.03410
C         -4.82500        0.50130        1.30910
C         -3.25570        1.88160       -0.05650
C         -4.91790        0.40070       -1.16600
H         -5.31490       -0.47470        1.43480
H         -4.24460        0.71670        2.21800
H         -5.60950        1.26800        1.25220
H         -2.69920        1.98440       -0.99810
H         -3.99360        2.69480       -0.01230
H         -2.54850        2.03550        0.77440
H         -5.66980        1.20060       -1.13950
H         -4.37880        0.48060       -2.11910
H         -5.44600       -0.56330       -1.15310
H         -2.47670       -0.25900        2.02740
59
TS6a-CMD   SCF Done:  E(RM06) =  -1501.1917
C          2.21090       -0.69240       -1.61230
C          3.73870       -0.83250       -1.33660
C          1.21040       -1.37180       -0.68150
C          1.26400       -1.25080        0.71670
O          2.83710        1.48350        1.20400
H          2.02990       -1.08240       -2.62170
H          1.98420        0.38260       -1.67120
H         -0.00100       -0.66530       -0.99950
C          4.21200       -0.07300       -0.05030
C          4.48100       -0.26310       -2.56140
H          5.56720       -0.34830       -2.43320
H          4.20510       -0.81050       -3.47090
H          4.24220        0.79430       -2.71090
C          4.11390       -2.31350       -1.16630
H          3.85550       -2.88300       -2.06780
H          5.19110       -2.42700       -0.99190
H          3.58410       -2.76430       -0.31930
C          3.58660        1.29910        0.16190
O          3.81400        2.22320       -0.66630
H          4.03540       -0.68140        0.83840
H          5.29690        0.06920       -0.12670
Pd         0.66550        0.93820        1.00060
Na         2.07380        3.42660        0.18210
C          0.48050       -2.19650        1.61920
H          2.14010       -0.84580        1.21360
C          1.47170       -3.04580        2.42450
H          0.92370       -3.72070        3.09010
H          2.08910       -3.64750        1.74710
H          2.13090       -2.41350        3.02840
N         -3.74410       -0.87950       -1.25600
C         -3.42470       -1.89190       -0.43150
O         -2.69700       -1.71020        0.56720
C         -3.95000       -3.26240       -0.77570
H         -3.09610       -3.90280       -1.02460
H         -4.43440       -3.68570        0.10930
H         -4.65260       -3.26140       -1.61300
C         -3.26060        0.49480       -1.08520
H         -3.22300        0.91040       -2.09910
C         -1.77990        0.44460       -0.64870
O         -1.38260        1.02630        0.38700
O         -1.01630       -0.17080       -1.48960
C         -4.23000        1.40140       -0.26930
C         -5.60630        1.35690       -0.96560
C         -4.39710        0.93720        1.18730
C         -3.71860        2.85480       -0.31440
H         -5.53270        1.66200       -2.01730
H         -6.04770        0.35490       -0.93050
H         -6.29950        2.04230       -0.46480
H         -3.45100        0.97050        1.73190
H         -5.11390        1.59040        1.69980
H         -4.78490       -0.08560        1.23620
H         -4.44940        3.51980        0.16040
H         -2.76640        2.96760        0.20920
H         -3.58410        3.19280       -1.35010
H         -4.36870       -1.06070       -2.03070
O         -0.37400       -3.09060        0.91670
H         -1.21490       -2.61790        0.72670
H         -0.11260       -1.59640        2.32720
H          0.77680       -2.31240       -1.03130
59
TS6a-c   SCF Done:  E(RM06) =  -1501.175071
C          1.92250        0.35860        1.51080
C          3.40900       -0.08220        1.43720
C          1.53590        1.65650        0.81170
C          1.73320        1.88600       -0.55090
O          2.07960       -1.09600       -1.54750
H          1.65320        0.47360        2.56560
H          1.29200       -0.45070        1.12040
H          0.35540        1.61840        0.51080
C          3.84410       -0.52440        0.00040
C          3.57990       -1.25780        2.41750
H          4.60720       -1.63980        2.39190
H          3.36300       -0.93520        3.44270
H          2.90570       -2.08410        2.17040
C          4.32980        1.07370        1.86360
H          4.07920        1.41280        2.87600
H          5.37930        0.75610        1.86190
H          4.23780        1.93170        1.18640
C          2.91320       -1.53540       -0.65650
O          2.97850       -2.74740       -0.32230
H          3.93600        0.35120       -0.64760
H          4.83860       -0.97610        0.08170
Pd        -0.03090       -0.88920       -1.02680
Na         1.12940       -3.36160       -1.48270
C          1.43600        3.19160       -1.20390
H          2.00090        1.06510       -1.21280
C          2.78310        3.84850       -1.55280
H          2.57900        4.78870       -2.07360
H          3.34550        4.06020       -0.63830
H          3.38070        3.20400       -2.20420
N         -2.03690       -0.84170       -0.19180
C         -1.52360       -1.26250        1.05880
O         -1.28940       -0.45740        1.96270
C         -1.40930       -2.75820        1.27600
H         -0.41760       -2.99250        1.67250
H         -2.14930       -3.03960        2.03630
H         -1.59190       -3.34470        0.37170
C         -2.89500        0.38420       -0.28390
H         -2.89980        0.62290       -1.35230
C         -2.18970        1.60510        0.38140
O         -2.70710        2.23130        1.31870
O         -1.07910        1.93040       -0.19170
C         -4.37580        0.09790        0.11660
C         -4.91810       -1.06100       -0.75060
C         -4.54430       -0.27880        1.59910
C         -5.21210        1.35250       -0.20930
H         -4.75050       -0.87620       -1.81950
H         -4.46600       -2.02690       -0.49240
H         -5.99750       -1.16720       -0.59410
H         -4.15600        0.50280        2.25400
H         -5.60830       -0.42550        1.82150
H         -4.03140       -1.21680        1.83910
H         -6.27390        1.14940       -0.02690
H         -4.91550        2.20480        0.40470
H         -5.10300        1.63330       -1.26490
H         -2.46090       -1.61090       -0.70520
O          0.68670        4.07430       -0.39060
H         -0.15530        3.60140       -0.19240
H          0.90260        2.97050       -2.14150
H          1.51330        2.56580        1.41980
59
TS6a-BP86   SCF Done:  E(RM06) =  -1501.246331
C          2.42030       -0.26120        1.27420
C          3.83710       -0.52500        0.67780
C          1.77560        1.07820        0.91120
C          1.36950        1.44440       -0.41580
O          2.05770       -1.02050       -2.51560
H          2.48980       -0.30550        2.37640
H          1.77150       -1.09730        0.96580
H          0.35620        1.10050        1.78520
C          3.79870       -0.69410       -0.87470
C          4.37120       -1.81620        1.33620
H          5.38870       -2.04380        0.96740
H          4.42430       -1.70770        2.43560
H          3.72060       -2.67400        1.09740
C          4.78650        0.64430        1.01160
H          4.86310        0.78840        2.10570
H          5.80220        0.44670        0.62190
H          4.43560        1.59310        0.56500
C          2.62530       -1.50140       -1.46550
O          2.24110       -2.58190       -0.89310
H          3.80240        0.29520       -1.36390
H          4.73810       -1.19350       -1.18490
Pd        -0.35030        0.61560        0.44250
Na         0.09940       -2.13810       -1.88210
C          1.23490        2.89160       -0.83640
H          1.57630        0.76210       -1.25150
C          2.59810        3.42220       -1.31560
H          2.49960        4.46650       -1.66470
H          3.32690        3.38970       -0.48620
H          2.98520        2.81430       -2.15220
O          0.73990        3.66090        0.27900
H          0.75000        4.59970       -0.00570
H          0.51400        2.93710       -1.67990
H          2.03940        1.92060        1.56730
N         -2.09050       -0.55450        1.20140
C         -1.27150       -1.68240        1.49750
O         -1.11210       -2.58130        0.65600
C         -0.67580       -1.72890        2.88540
H         -1.21580       -2.50310        3.46110
H          0.37970       -2.03440        2.81300
H         -0.74870       -0.76730        3.41740
C         -3.07560       -0.70480        0.09020
H         -3.62190       -1.65150        0.24750
C         -2.30610       -0.84970       -1.24150
O         -1.20030       -0.15820       -1.37920
O         -2.74400       -1.61240       -2.13370
C         -4.12090        0.46180        0.06910
C         -4.88070        0.48920        1.41590
C         -3.46270        1.83380       -0.18450
C         -5.13380        0.16490       -1.05960
H         -5.30000       -0.50330        1.66190
H         -4.24530        0.81870        2.25980
H         -5.71660        1.20840        1.35310
H         -2.95420        1.86360       -1.16380
H         -4.23580        2.62330       -0.17460
H         -2.71730        2.08400        0.59480
H         -5.92710        0.93340       -1.05340
H         -4.65460        0.17800       -2.05320
H         -5.61120       -0.82230       -0.92230
H         -2.45960       -0.08770        2.03900
59
TS6a-b   SCF Done:  E(RM06) =  -1501.243511
C         -2.19360       -0.29860       -1.42910
C         -3.56220       -0.80950       -0.89160
C         -1.80780        1.10140       -0.97670
C         -1.33750        1.39950        0.32410
O         -1.31390       -1.58320        1.54010
H         -2.23690       -0.29630       -2.52380
H         -1.41910       -1.01680       -1.14840
H         -0.52200        1.50840       -1.94940
C         -3.50930       -1.10550        0.63930
C         -3.90570       -2.09090       -1.67380
H         -4.83140       -2.53970       -1.29490
H         -4.04940       -1.86160       -2.73640
H         -3.11110       -2.83830       -1.58990
C         -4.66730        0.23300       -1.13690
H         -4.71830        0.50030       -2.19960
H         -5.64450       -0.16670       -0.84130
H         -4.49590        1.15170       -0.56460
C         -2.39480       -2.06360        1.05470
O         -2.57130       -3.31030        0.87670
H         -3.39800       -0.16790        1.19030
H         -4.46820       -1.55130        0.92610
Pd         0.45970        1.14460       -0.76550
Na        -0.40880       -3.67180        1.40780
C         -1.50570        2.77920        0.92170
H         -1.29380        0.58820        1.04660
C         -2.83870        2.86960        1.67360
H         -2.94600        3.86030        2.13190
H         -3.67400        2.70880        0.98330
H         -2.88960        2.11820        2.46930
O         -1.44230        3.75250       -0.12850
H         -1.62690        4.61800        0.27210
H         -0.69000        2.95770        1.63400
H         -2.30570        1.91280       -1.50450
N          1.86280        0.30540        0.82870
C          2.20270        1.41640        1.62310
O          3.16680        2.11570        1.33850
C          1.34310        1.63450        2.84170
H          1.84790        1.15180        3.68850
H          1.26850        2.70300        3.05370
H          0.34720        1.19650        2.74370
C          2.97430       -0.36190        0.09220
H          3.88400       -0.24220        0.68670
C          3.25090        0.34100       -1.25730
O          2.25950        0.89710       -1.87360
O          4.40950        0.30830       -1.70140
C          2.71190       -1.89720       -0.05900
C          2.63770       -2.53600        1.34580
C          1.41490       -2.19030       -0.83580
C          3.89650       -2.54050       -0.80470
H          3.55500       -2.34830        1.91520
H          1.80310       -2.15780        1.95280
H          2.53120       -3.62490        1.25050
H          1.43380       -1.74070       -1.83330
H          1.30070       -3.27480       -0.96900
H          0.52890       -1.80200       -0.32010
H          3.77500       -3.62970       -0.80690
H          3.95210       -2.20320       -1.84280
H          4.84950       -2.30370       -0.31940
H          1.23250       -0.33460        1.30570
59
TS6a-a   SCF Done:  E(RM06) =  -1501.242334
Na         0.80450       -2.57850       -0.39810
N          3.89180       -0.48060        0.72140
C          3.82910       -1.81170        0.89030
O          2.80890       -2.47130        0.59570
C          5.05050       -2.49350        1.45430
H          5.84000       -1.79440        1.74210
H          4.75370       -3.08470        2.32620
H          5.44160       -3.18530        0.70020
C          2.80570        0.29740        0.12820
H          1.93070        0.20550        0.78270
C          2.41900       -0.30800       -1.24820
O          3.31210       -0.63010       -2.04680
O          1.15470       -0.48050       -1.48200
C          3.17530        1.81230        0.05030
C          3.33390        2.35580        1.48350
C          4.47170        2.05140       -0.74700
C          2.02710        2.57270       -0.63570
H          2.41020        2.21490        2.05830
H          4.14930        1.86530        2.02680
H          3.55620        3.42880        1.45460
H          4.38870        1.66290       -1.76570
H          4.67170        3.12740       -0.80270
H          5.34580        1.58490       -0.27760
H          2.23400        3.64910       -0.62170
H          1.90210        2.26940       -1.68080
H          1.07050        2.40880       -0.12180
H          4.76530       -0.01690        0.93210
C         -3.42450       -0.36830       -1.11390
C         -4.02080       -1.24120        0.03000
C         -3.00850       -1.74430        1.11330
H         -4.26630       -0.09490       -1.76230
H         -3.44610       -2.64040        1.57120
C         -1.60750       -2.12490        0.63830
O         -1.47250       -3.03200       -0.23130
O         -0.60550       -1.50520        1.16130
H         -2.90680       -1.01190        1.91610
C         -4.64930       -2.46830       -0.66370
H         -5.18700       -3.08540        0.06610
H         -5.36400       -2.16130       -1.43690
H         -3.87930       -3.08950       -1.13120
C         -5.13590       -0.46410        0.75510
H         -5.93510       -0.19390        0.05400
H         -5.57800       -1.07570        1.55080
H         -4.76250        0.45920        1.21190
H         -2.77760       -1.00310       -1.72650
C         -2.20530        1.34750        0.47130
H         -2.43330        0.74360        1.34150
C         -2.68530        0.94230       -0.80780
Pd        -0.52760        0.42070       -0.37910
C         -1.97250        2.80070        0.81650
H         -1.16830        2.84590        1.56730
H         -1.34960        0.98830       -1.61880
H         -2.94290        1.76090       -1.48140
O         -1.57680        3.51070       -0.36060
H         -1.49340        4.44710       -0.11650
C         -3.24800        3.40250        1.42020
H         -3.07510        4.45120        1.68990
H         -4.06670        3.35450        0.69360
H         -3.54580        2.86160        2.32490
59
TS6a-4-a   SCF Done:  E(RM06) =  -1501.254406
C         -2.94970        0.29850       -1.18330
C         -4.17020       -0.38770       -0.50440
C         -2.39150        1.59860       -0.57680
C         -1.43930        1.44680        0.59250
O         -1.61740       -1.74430        1.53360
H         -3.26730        0.54280       -2.20530
H         -2.13510       -0.42890       -1.29100
H         -3.21570        2.25210       -0.25610
H         -1.88390        2.15960       -1.37030
C         -3.82800       -1.04470        0.86610
C         -4.70570       -1.44050       -1.49650
H         -5.51480       -2.02850       -1.04640
H         -5.10510       -0.94730       -2.39170
H         -3.92130       -2.13400       -1.80890
C         -5.29860        0.63150       -0.25100
H         -5.53730        1.18580       -1.16750
H         -6.21040        0.11780        0.07770
H         -5.03430        1.35860        0.52500
C         -2.65530       -2.02590        0.85390
O         -2.75320       -3.07690        0.13940
H         -3.62430       -0.26530        1.60630
H         -4.71810       -1.59060        1.20550
Pd         0.53850        1.04830        0.02000
Na        -0.49840       -3.01940       -0.12830
C         -0.87590        2.62610        1.18420
H         -1.61290        0.62460        1.28410
O         -1.22380        3.81350        0.59360
H         -0.76580        4.54400        1.04580
C         -0.57840        2.68900        2.66610
H          0.17400        3.45280        2.88670
H         -1.50720        2.95290        3.18630
H         -0.22430        1.72190        3.02950
H          0.62250        2.49740        0.68160
N          2.68970        0.61530       -0.60210
C          2.67120        1.13290       -1.91170
O          2.47280        0.39690       -2.87050
C          2.90360        2.61760       -2.04140
H          3.87130        2.77000       -2.53330
H          2.12880        3.04230       -2.68560
H          2.90350        3.13590       -1.07960
C          2.89950       -0.84740       -0.45380
H          3.64680       -1.16520       -1.18740
C          1.60080       -1.59500       -0.80140
O          0.47960       -0.96660       -0.74320
O          1.66340       -2.81530       -1.07800
C          3.45440       -1.19940        0.97120
C          4.78250       -0.44190        1.18680
C          2.46430       -0.83320        2.09170
C          3.75810       -2.70840        1.04420
H          5.49150       -0.64830        0.37660
H          4.65060        0.64480        1.25790
H          5.23830       -0.76430        2.12920
H          1.51000       -1.36010        1.98070
H          2.89050       -1.11210        3.06230
H          2.25100        0.24190        2.11770
H          4.26900       -2.92630        1.98880
H          2.84670       -3.30950        1.00570
H          4.41090       -3.02560        0.22310
H          3.23380        1.18530        0.04040
59
TS6a-4   SCF Done:  E(RM06) =  -1501.261033
C         -3.82760       -0.11850       -0.82720
C         -3.97080       -1.17960        0.29440
C         -3.49610        1.34230       -0.46070
C         -2.17990        1.61140        0.24400
O         -0.93720       -1.29020       -0.71830
H         -4.79340       -0.08590       -1.34960
H         -3.09570       -0.47400       -1.55900
H         -4.29580        1.75110        0.17550
H         -3.52520        1.91970       -1.38980
C         -2.63490       -1.55300        1.00320
C         -4.54480       -2.45780       -0.34990
H         -4.64390       -3.26010        0.39120
H         -5.53650       -2.26780       -0.77760
H         -3.89660       -2.82370       -1.15590
C         -4.94490       -0.68280        1.37740
H         -5.90230       -0.38620        0.93120
H         -5.14530       -1.47120        2.11300
H         -4.54200        0.18190        1.91760
C         -1.53730       -2.08780        0.09760
O         -1.21260       -3.30320        0.15970
C          2.32620       -0.41460       -1.24930
O          1.29860        0.13500       -1.77570
O          2.73650       -1.55540       -1.57770
C          3.07820        0.43800       -0.18400
H          3.09660        1.44220       -0.61950
C          4.55930        0.07130        0.13340
C          4.70960       -1.27980        0.85340
C          5.36080        0.06420       -1.18210
C          5.13160        1.17990        1.04180
H          4.17390       -1.28470        1.80840
H          4.33150       -2.10250        0.24330
H          5.76950       -1.46590        1.06610
H          5.25170        1.01730       -1.71580
H          6.42690       -0.07860       -0.96980
H          5.03550       -0.73920       -1.84740
H          6.19300        0.99190        1.24110
H          5.04850        2.16680        0.56850
H          4.61470        1.22020        2.00720
N          2.25350        0.58670        1.02580
H          2.20930        1.51720        1.41950
C          1.55350       -0.37730        1.65430
C          0.75720        0.05190        2.86490
H         -0.30710       -0.05090        2.62740
H          0.98090       -0.62700        3.69320
H          0.95580        1.08120        3.17500
O          1.52580       -1.56180        1.26670
H         -2.23970       -0.68750        1.53840
H         -2.85150       -2.32360        1.74930
Pd        -0.50630        0.82940       -0.69890
Na         0.95070       -2.71500       -0.62660
C         -1.50170        2.87210        0.08730
H         -2.09850        1.22300        1.25890
O         -2.02840        3.74380       -0.82760
H         -1.47400        4.54340       -0.86610
C         -0.78700        3.50780        1.26140
H         -0.02180        4.21360        0.92380
H         -1.53030        4.05490        1.85420
H         -0.31790        2.74530        1.88720
H         -0.18260        2.39330       -0.65310
59
TS6a-3-MO6   SCF Done:  E(RM06) =  -1501.248546
C          2.97240       -0.01340        1.25740
C          3.96230       -0.78570        0.36750
C          2.67340        1.44800        0.93900
C          2.09050        1.78190       -0.41060
O          0.93700       -1.14090       -1.01990
H          3.38610       -0.02470        2.27920
H          2.02870       -0.58100        1.31850
H          3.60370        2.03390        1.04830
H          2.00280        1.82480        1.72570
C          3.36180       -1.18030       -1.00460
C          4.35250       -2.05480        1.12620
H          5.00060       -2.69820        0.51420
H          4.90040       -1.79630        2.04360
H          3.47070       -2.64180        1.41570
C          5.22350        0.03320        0.11060
H          5.68070        0.35240        1.05900
H          5.96620       -0.56610       -0.43530
H          5.01920        0.93250       -0.48710
C          2.01030       -1.83590       -0.88860
O          1.93700       -3.06250       -0.64940
H          3.29330       -0.31090       -1.66730
H          4.04770       -1.89690       -1.47790
Pd         0.21750        0.83380       -0.85170
Na        -0.33360       -2.98310       -0.10580
C          1.50070        3.03460       -0.64420
O         -0.71510        2.61230       -0.72950
H          2.61490        1.39250       -1.28760
N         -2.16130        0.08320        1.36590
C         -1.05450       -0.41940        1.94240
O         -0.67460       -1.58400        1.73220
C         -0.34350        0.48410        2.90430
H          0.72870        0.26290        2.89920
H         -0.50630        1.54560        2.68160
H         -0.72000        0.28920        3.91710
C         -2.98220       -0.70620        0.46470
H         -3.17560       -1.67070        0.95770
C         -2.23940       -1.03820       -0.84260
O         -1.69180       -0.09200       -1.49150
O         -2.24510       -2.23690       -1.20490
C         -4.35830       -0.04350        0.21810
C         -5.11640        0.01300        1.54370
C         -4.24900        1.36510       -0.36350
C         -5.14290       -0.92110       -0.75590
H         -5.22920       -0.99080        1.97790
H         -4.61230        0.64920        2.28380
H         -6.12160        0.42710        1.38340
H         -3.70360        1.37450       -1.31450
H         -5.25910        1.75830       -0.54520
H         -3.75390        2.07130        0.31880
H         -6.16820       -0.53960       -0.85580
H         -4.69370       -0.92690       -1.75870
H         -5.20030       -1.96040       -0.40190
H         -2.37420        1.06520        1.50620
H          1.40530        3.34820       -1.68300
C          1.30290        4.07510        0.38440
H          2.27810        4.56650        0.54000
H          0.58890        4.83720        0.06040
H          0.99690        3.66350        1.35380
H         -0.86630        2.69920        0.22690
59
TS6a-3-BP86   SCF Done:  E(RM06) =  -1501.239711
C          2.95750        0.02380        1.25480
C          3.97020       -0.69350        0.31600
C          2.60680        1.49990        0.98660
C          2.01230        1.86180       -0.36450
O          0.90670       -1.10570       -0.89400
H          3.38430       -0.01080        2.27620
H          2.02590       -0.57010        1.29680
H          3.52470        2.11370        1.10220
H          1.92730        1.83270        1.79080
C          3.35090       -1.06440       -1.07700
C          4.40850       -1.99590        1.02470
H          5.09210       -2.58470        0.38590
H          4.93660       -1.76350        1.96770
H          3.53930       -2.63300        1.26710
C          5.21190        0.18450        0.06190
H          5.67870        0.48700        1.01790
H          5.96730       -0.37050       -0.52460
H          4.95760        1.10140       -0.50000
C          2.02440       -1.78120       -0.93480
O          1.98490       -3.04130       -0.79900
H          3.21810       -0.16610       -1.69830
H          4.05440       -1.73500       -1.60030
Pd         0.15850        0.84760       -0.86780
Na        -0.25630       -3.03700       -0.02270
C          1.35100        3.09550       -0.56910
O         -0.87300        2.60070       -0.86000
H          2.57220        1.51830       -1.24590
N         -2.03810        0.00320        1.36250
C         -0.98190       -0.54440        2.01300
O         -0.66580       -1.75640        1.86900
C         -0.25800        0.36820        2.98220
H          0.78400        0.03690        3.09630
H         -0.27910        1.42130        2.65340
H         -0.75110        0.30560        3.96980
C         -2.90190       -0.76260        0.46660
H         -3.12840       -1.71560        0.97560
C         -2.18550       -1.15450       -0.86140
O         -1.63970       -0.23550       -1.58630
O         -2.21630       -2.38040       -1.18560
C         -4.26190       -0.02740        0.21680
C         -5.03070        0.04470        1.55450
C         -4.06900        1.39860       -0.34360
C         -5.07860       -0.86290       -0.79300
H         -5.22090       -0.96620        1.95980
H         -4.47350        0.61990        2.31580
H         -6.00580        0.54290        1.40440
H         -3.44950        1.39550       -1.25420
H         -5.05570        1.83200       -0.58800
H         -3.59530        2.08010        0.38790
H         -6.09270       -0.43740       -0.89740
H         -4.61040       -0.86460       -1.79360
H         -5.17840       -1.91160       -0.45880
H         -2.17430        1.01280        1.43170
H          1.29350        3.46740       -1.59790
C          1.04340        4.07860        0.51140
H          1.98460        4.62070        0.74430
H          0.29390        4.81570        0.18670
H          0.71340        3.59360        1.44530
H         -1.12660        2.65980        0.08960
59
TS6a-3-a   SCF Done:  E(RM06) =  -1501.236985
C          2.49400        0.45400        0.23210
C          3.82680       -0.20470        0.66720
C          2.34760        0.77400       -1.26960
C          1.05710        1.48870       -1.66680
O          2.60340       -2.59820       -1.64140
H          2.36370        1.37180        0.81980
H          1.67180       -0.20990        0.52630
H          2.39440       -0.15860       -1.83570
H          3.19700        1.38550       -1.60240
C          4.14650       -1.48150       -0.17020
C          3.70730       -0.55360        2.16320
H          4.64020       -0.99520        2.53610
H          3.50370        0.34940        2.75300
H          2.89900       -1.26830        2.33940
C          4.99850        0.77970        0.49130
H          4.83360        1.68800        1.08490
H          5.93960        0.32590        0.82660
H          5.13080        1.07860       -0.55470
C          2.95170       -2.40080       -0.42970
O          2.32920       -2.89820        0.56090
H          4.56170       -1.19160       -1.13970
H          4.91870       -2.05500        0.35860
Pd        -0.56220        1.06580       -0.31920
Na         0.49390       -2.99670       -0.85320
C          0.89920        2.88350       -1.51780
H          0.54800        1.08560       -2.54640
N         -2.13650        0.37070        1.13470
C         -1.31260        0.14130        2.26600
O         -0.80500       -0.95830        2.44030
C         -1.13130        1.32310        3.17830
H         -2.04950        1.46580        3.76190
H         -0.29920        1.13100        3.85730
H         -0.94870        2.23550        2.60190
C         -2.76500       -0.83270        0.52600
H         -3.08240       -1.49720        1.33430
C         -1.69990       -1.60120       -0.26580
O         -0.74030       -0.93660       -0.83510
O         -1.77120       -2.84220       -0.35280
C         -4.03360       -0.47800       -0.31750
C         -5.08120        0.17050        0.61120
C         -3.71800        0.47110       -1.48650
C         -4.62730       -1.78570       -0.87630
H         -5.29920       -0.47240        1.47180
H         -4.76780        1.15220        0.98730
H         -6.01360        0.32680        0.05780
H         -2.98240        0.03450       -2.17060
H         -4.63440        0.66770       -2.05460
H         -3.32950        1.43500       -1.13770
H         -5.57590       -1.56690       -1.37870
H         -3.96080       -2.25610       -1.60500
H         -4.82400       -2.50920       -0.07690
H         -2.76800        1.16020        1.25620
C          1.92730        3.79640       -0.95380
H          2.63310        4.02150       -1.76970
H          1.48600        4.73850       -0.62230
H          2.49560        3.34270       -0.14000
H          0.11950        3.35470       -2.11150
O         -0.38850        2.99500        0.25040
H         -1.16240        3.41690       -0.16570
59
TS6a-3   SCF Done:  E(RM06) =  -1501.245481
C          2.99650       -0.01990        1.25700
C          3.98290       -0.77490        0.32530
C          2.68090        1.45810        0.97650
C          2.09280        1.82360       -0.37550
O          0.91660       -1.14800       -0.91850
H          3.42700       -0.04830        2.26680
H          2.05950       -0.58500        1.31770
H          3.60420        2.04470        1.09310
H          2.01020        1.80210        1.77040
C          3.34420       -1.17210       -1.04530
C          4.41380       -2.05980        1.06100
H          5.07560       -2.66870        0.43370
H          4.95440       -1.81060        1.98190
H          3.54780       -2.67370        1.33080
C          5.23130        0.07490        0.03520
H          5.71210        0.38910        0.96990
H          5.96340       -0.50110       -0.54360
H          4.98630        0.97540       -0.53920
C          2.00200       -1.84900       -0.88470
O          1.93430       -3.08780       -0.67940
H          3.22770       -0.29840       -1.68740
H          4.02150       -1.86870       -1.54940
Pd         0.22350        0.82390       -0.85900
Na        -0.31410       -2.94920        0.00190
C          1.50020        3.08020       -0.58760
O         -0.70390        2.60580       -0.78110
H          2.63140        1.45700       -1.24820
N         -2.16110        0.07350        1.34850
C         -1.09570       -0.44900        1.98420
O         -0.76840       -1.64890        1.85090
C         -0.35310        0.47750        2.91710
H          0.68630        0.15780        2.99830
H         -0.39510        1.51770        2.58000
H         -0.81080        0.42010        3.91200
C         -2.99550       -0.71410        0.44640
H         -3.20200       -1.66160        0.95110
C         -2.22940       -1.07400       -0.85290
O         -1.67630       -0.13360       -1.51850
O         -2.20860       -2.28730       -1.18570
C         -4.36730       -0.02370        0.17610
C         -5.10940        0.13190        1.51740
C         -4.21810        1.35660       -0.49060
C         -5.19030       -0.94260       -0.74630
H         -5.22880       -0.83700        2.01730
H         -4.57950        0.80390        2.20150
H         -6.10780        0.55100        1.34670
H         -3.72240        1.28210       -1.46120
H         -5.21130        1.79560       -0.64080
H         -3.64450        2.06030        0.12480
H         -6.19370       -0.52560       -0.88790
H         -4.72960       -1.04480       -1.73510
H         -5.29650       -1.94540       -0.31580
H         -2.29330        1.07630        1.38620
H          1.43190        3.42820       -1.61390
C          1.26030        4.10100        0.46760
H          2.21730        4.61730        0.64390
H          0.52800        4.84310        0.14370
H          0.94950        3.66100        1.41900
H         -0.94110        2.66450        0.16200
59
TS6a   SCF Done:  E(RM06) =  -1501.251764
C         -2.40360       -0.29250       -1.27000
C         -3.78180       -0.67650       -0.65930
C         -1.85950        1.08500       -0.89970
C         -1.44690        1.45960        0.40520
O         -1.97640       -1.13060        2.52080
H         -2.48940       -0.32330       -2.36180
H         -1.69140       -1.07040       -0.99020
H         -0.41700        1.18430       -1.77070
C         -3.71310       -0.86980        0.88420
C         -4.22350       -1.98820       -1.33620
H         -5.20290       -2.30320       -0.95550
H         -4.31050       -1.85800       -2.42200
H         -3.50840       -2.79090       -1.13830
C         -4.82380        0.41540       -0.95920
H         -4.92750        0.56760       -2.04090
H         -5.80620        0.13210       -0.56240
H         -4.54660        1.37500       -0.50640
C         -2.49130       -1.60540        1.45590
O         -2.02620       -2.62490        0.85780
H         -3.77680        0.09910        1.38790
H         -4.60510       -1.43210        1.19320
Pd         0.33530        0.74230       -0.45540
Na         0.03900       -2.13350        1.90900
C         -1.39760        2.90280        0.84760
H         -1.58010        0.76050        1.22670
C         -2.77010        3.33640        1.37600
H         -2.72580        4.37270        1.73210
H         -3.51920        3.26800        0.57930
H         -3.08420        2.70060        2.21080
O         -0.98910        3.71760       -0.25860
H         -1.05150        4.64380        0.02830
H         -0.66190        2.98290        1.66120
H         -2.16670        1.90170       -1.55070
N          2.11910       -0.46770       -1.22340
C          1.31310       -1.55690       -1.60850
O          1.07980       -2.46950       -0.81800
C          0.78480       -1.53700       -3.01950
H          1.33500       -2.29070       -3.59530
H         -0.26980       -1.82210       -3.00830
H          0.90050       -0.56400       -3.50260
C          3.04810       -0.68800       -0.08200
H          3.55280       -1.64570       -0.23880
C          2.21750       -0.83930        1.20520
O          1.20360       -0.05660        1.36450
O          2.51890       -1.72730        2.02940
C          4.14180        0.42070        0.01290
C          5.02770        0.36230       -1.24800
C          3.54310        1.83050        0.16070
C          5.02080        0.11210        1.24070
H          5.45100       -0.63920       -1.38770
H          4.48480        0.63470       -2.16170
H          5.85670        1.07180       -1.14810
H          2.93280        1.91320        1.06530
H          4.35300        2.56600        0.22740
H          2.91800        2.10280       -0.69830
H          5.85640        0.81950        1.28030
H          4.45930        0.20370        2.17620
H          5.43470       -0.90160        1.19040
H          2.51940        0.03990       -2.00910
59
TS5a-M06   SCF Done:  E(RM06) =  -1501.235134
C          3.27820        0.34770        0.62670
C          3.81210       -0.72940       -0.33230
C          2.87720        2.20190        0.06750
C          1.61730        2.58420       -0.51750
O          0.93260       -1.46070        0.54300
H          4.15170        0.85030        1.05100
H          2.75930       -0.07030        1.50400
H          3.73260        2.20580       -0.60770
H          3.10500        2.64140        1.04060
C          2.75500       -1.66210       -0.96560
C          4.75950       -1.59130        0.51290
H          5.21820       -2.37370       -0.10830
H          5.56760       -0.98560        0.94620
H          4.22680       -2.08590        1.33770
C          4.60300       -0.08980       -1.46890
H          5.40580        0.55460       -1.08140
H          5.06850       -0.86550       -2.09300
H          3.95500        0.51690       -2.11850
C          1.77970       -2.27270        0.02210
O          1.81110       -3.48540        0.29780
C         -1.73430        0.15060        0.12900
O         -1.53070       -0.16950        1.31670
O         -0.91910        0.77540       -0.63090
C         -3.04390       -0.28890       -0.54340
H         -2.89180       -0.25290       -1.62990
C         -4.23510        0.63760       -0.21610
C         -4.68380        0.52600        1.23980
C         -3.80390        2.07820       -0.48940
C         -5.39880        0.27960       -1.13610
H         -5.11510       -0.45840        1.47170
H         -3.86000        0.71840        1.93910
H         -5.46980        1.26870        1.43340
H         -3.40200        2.19370       -1.50670
H         -4.66700        2.75000       -0.38850
H         -3.03660        2.41920        0.22210
H         -6.25970        0.92980       -0.92700
H         -5.12290        0.41230       -2.19210
H         -5.72290       -0.76020       -0.99590
N         -3.29360       -1.68040       -0.15260
H         -3.63350       -1.77120        0.80480
C         -2.36940       -2.64410       -0.42570
C         -1.63050       -2.57250       -1.72500
H         -0.80310       -1.85150       -1.63670
H         -1.19930       -3.55380       -1.94120
H         -2.27030       -2.24800       -2.55250
O         -2.13460       -3.53980        0.40230
H          2.17220       -1.10170       -1.71510
H          3.28730       -2.46660       -1.49180
Pd         1.15590        0.68140       -0.01520
Na        -0.64780       -2.34260        1.83080
C          0.67970        3.59480        0.10480
C          0.41120        3.40380        1.58710
H          1.33550        3.38420        2.17880
H         -0.21100        4.22810        1.95740
H         -0.12930        2.46060        1.75730
H          1.59170        2.62170       -1.61490
O         -0.54210        3.61350       -0.62330
H         -0.86850        2.69130       -0.62840
H          1.11960        4.59520       -0.04960
59
TS5a-BP86   SCF Done:  E(RM06) =  -1501.224918
C          3.24800        0.41770        0.70660
C          3.93750       -0.59170       -0.24930
C          2.79310        2.25630        0.20840
C          1.53900        2.60400       -0.46170
O          0.94730       -1.49780        0.31320
H          4.04620        0.92160        1.27010
H          2.63980       -0.07370        1.49220
H          3.69730        2.37380       -0.40110
H          2.91190        2.67180        1.21780
C          2.96330       -1.56110       -0.99370
C          4.87920       -1.44030        0.64500
H          5.43070       -2.17400        0.02900
H          5.61910       -0.80350        1.16280
H          4.30900       -2.00000        1.40830
C          4.77130        0.14860       -1.31320
H          5.50790        0.82510       -0.84100
H          5.32700       -0.57360       -1.93860
H          4.12430        0.74830       -1.97900
C          1.95070       -2.24340       -0.07240
O          2.08760       -3.43600        0.30350
C         -1.72480        0.11030        0.08160
O         -1.47230       -0.17670        1.28350
O         -0.91140        0.68950       -0.75150
C         -3.08280       -0.32500       -0.52960
H         -2.98220       -0.31780       -1.62600
C         -4.26200        0.62820       -0.15640
C         -4.57230        0.61470        1.35620
C         -3.86160        2.06020       -0.57360
C         -5.51170        0.18880       -0.94750
H         -4.94110       -0.36880        1.70210
H         -3.68530        0.88210        1.95480
H         -5.36850        1.34940        1.57240
H         -3.55530        2.10090       -1.63480
H         -4.71980        2.74290       -0.43910
H         -3.02750        2.44900        0.03780
H         -6.36160        0.85580       -0.71510
H         -5.32890        0.23320       -2.03700
H         -5.80980       -0.84310       -0.69080
N         -3.32410       -1.71670       -0.08770
H         -3.63650       -1.77710        0.88900
C         -2.42340       -2.71180       -0.37950
C         -1.71800       -2.67800       -1.71560
H         -0.81970       -2.03740       -1.62480
H         -1.38450       -3.69690       -1.96350
H         -2.34970       -2.27550       -2.52340
O         -2.17430       -3.61050        0.47000
H          2.40210       -0.99050       -1.75890
H          3.56540       -2.33120       -1.50660
Pd         1.12470        0.66140       -0.10890
Na        -0.52630       -2.38240        1.74670
C          0.51090        3.56380        0.13690
C          0.16380        3.32480        1.61320
H          1.05900        3.36720        2.25930
H         -0.54430        4.09990        1.95490
H         -0.30980        2.33380        1.73690
H          1.60370        2.72110       -1.55870
O         -0.68500        3.53350       -0.67700
H         -0.93550        2.57580       -0.73180
H          0.90180        4.59630        0.02460
59
TS5a-a   SCF Done:  E(RM06) =  -1501.199825
C         -1.65930        1.18540       -0.43350
C         -2.76630        1.21240        0.64840
C         -0.44690        2.94630       -0.49200
C          0.89140        2.88260       -0.00240
O         -2.34450       -2.00460       -0.44390
H         -2.00740        1.63390       -1.36020
H         -1.35160        0.17540       -0.72110
H         -1.19660        3.45740        0.10100
H         -0.57680        3.05100       -1.56440
C         -3.32850       -0.24210        0.85570
C         -3.89740        2.13790        0.16140
H         -4.68950        2.21160        0.91590
H         -3.52140        3.14970       -0.03420
H         -4.34260        1.75090       -0.76170
C         -2.27080        1.69750        2.02480
H         -1.93750        2.74030        1.99000
H         -3.08490        1.63060        2.75690
H         -1.44070        1.08200        2.38740
C         -3.25640       -1.10560       -0.39500
O         -4.04380       -0.87640       -1.36500
C          2.78440       -0.95770        0.62000
O          2.46600        0.29260        0.67810
O          3.95320       -1.36720        0.72420
C          1.66730       -2.02120        0.44850
H          1.99360       -2.87520        1.05060
C          1.52950       -2.57170       -1.01390
C          0.98510       -1.52320       -1.99910
C          2.90960       -3.04220       -1.51380
C          0.59280       -3.79890       -0.99220
H         -0.03080       -1.20890       -1.74150
H          1.61700       -0.62880       -2.02880
H          0.95760       -1.94970       -3.00960
H          3.37560       -3.74000       -0.80970
H          2.78740       -3.55680       -2.47390
H          3.59630       -2.20480       -1.66310
H          0.51070       -4.21760       -2.00260
H          0.99030       -4.58200       -0.33540
H         -0.41790       -3.55410       -0.65380
N          0.37080       -1.53130        0.98490
H         -2.75430       -0.74150        1.63460
H         -4.37160       -0.16470        1.18140
Pd         0.45430        0.89650        0.29250
Na        -2.74920       -2.27600       -2.63530
C          2.08540        3.06750       -0.93120
C          2.37610        4.55680       -1.13810
H          2.56340        5.05700       -0.18190
H          3.25740        4.68010       -1.77650
H          1.51970        5.04670       -1.61950
H          1.06830        3.26120        1.00780
O          1.92100        2.39940       -2.18920
H          1.31080        2.92690       -2.73130
H          2.95330        2.58900       -0.46870
H         -0.47920       -1.81250        0.48370
C          0.14270       -1.48110        2.35880
O         -1.00570       -1.53660        2.80400
C          1.32970       -1.30640        3.27520
H          1.81290       -0.34390        3.08110
H          0.97470       -1.33570        4.30620
H          2.08110       -2.08860        3.12820
59
TS5a-1-M06   SCF Done:  E(RM06) =  -1501.224107
C          2.97000        0.39390       -0.35390
C          2.97870        1.65130        0.53210
C          3.08430       -1.50290        0.42450
C          1.82290       -2.15650        0.61240
O          0.30960        1.46950       -0.90790
H          4.01600        0.13530       -0.53180
H          2.57640        0.56790       -1.37090
H          3.56810       -1.13290        1.33220
C          1.60560        2.21330        0.95190
C          3.70410        2.72370       -0.29150
H          3.79170        3.65470        0.28710
H          4.71750        2.39650       -0.56300
H          3.16340        2.95290       -1.22140
C          3.77510        1.39240        1.80880
H          4.77140        0.98700        1.57810
H          3.91240        2.32710        2.37040
H          3.25840        0.68240        2.47080
C          0.63210        2.47390       -0.17940
O          0.14540        3.60950       -0.36270
C         -2.01970       -0.67230       -0.33990
O         -2.02290       -0.11650       -1.45780
O         -1.02810       -1.23810        0.22290
C         -3.31480       -0.63410        0.49650
H         -3.03570       -0.72730        1.55450
C         -4.29040       -1.78860        0.18280
C         -4.76690       -1.77560       -1.26880
C         -3.57130       -3.10960        0.45200
C         -5.49360       -1.68220        1.11640
H         -5.33730       -0.87040       -1.52270
H         -3.93110       -1.86340       -1.97480
H         -5.43810       -2.62920       -1.43660
H         -3.17650       -3.14860        1.47750
H         -4.27290       -3.94570        0.32700
H         -2.73460       -3.27030       -0.24100
H         -6.16730       -2.53600        0.95900
H         -5.17860       -1.68910        2.16990
H         -6.07010       -0.76490        0.93940
N         -3.93620        0.67910        0.29930
H         -4.42130        0.77060       -0.59270
C         -3.23970        1.81190        0.58400
C         -2.30840        1.79000        1.75730
H         -1.38770        1.24540        1.49280
H         -2.03470        2.81670        2.01520
H         -2.74880        1.28580        2.62470
O         -3.35550        2.82110       -0.13100
H          1.12240        1.50390        1.64480
H          1.76870        3.14970        1.50330
Pd         0.97550       -0.50840       -0.15880
Na        -1.67090        2.21540       -1.73840
H          1.43070       -2.23640        1.63100
C          4.06850       -2.15370       -0.52930
H          3.64700       -2.13840       -1.55040
C          4.34370       -3.58650       -0.10330
H          4.69230       -3.60930        0.93830
H          3.45550       -4.22200       -0.19080
H          5.13080       -4.01300       -0.73880
O          5.28280       -1.41700       -0.48290
H          5.86590       -1.77130       -1.17130
H          1.57490       -3.00160       -0.03810
59
TS5a-1-BP86   SCF Done:  E(RM06) =  -1501.215192
C          2.94750        0.35250       -0.35200
C          3.07910        1.60590        0.55380
C          3.08380       -1.54360        0.36490
C          1.80550       -2.19600        0.60900
O          0.21880        1.47430       -0.66470
H          3.96900        0.07530       -0.65900
H          2.44080        0.54870       -1.32180
H          3.62990       -1.22890        1.26380
C          1.73370        2.21990        1.05320
C          3.80890        2.66830       -0.31010
H          3.96990        3.59290        0.27470
H          4.79500        2.29910       -0.64590
H          3.21700        2.93190       -1.20570
C          3.93880        1.28780        1.79410
H          4.90770        0.84390        1.50030
H          4.14470        2.20980        2.36800
H          3.42280        0.58020        2.46830
C          0.72850        2.51480       -0.05980
O          0.41000        3.69280       -0.37340
C         -2.01400       -0.69070       -0.25490
O         -1.93470       -0.30020       -1.45450
O         -1.04390       -1.13970        0.47340
C         -3.37600       -0.56580        0.48950
H         -3.17060       -0.55610        1.57140
C         -4.35490       -1.74770        0.20640
C         -4.74830       -1.83590       -1.28450
C         -3.64810       -3.05700        0.62120
C         -5.62130       -1.55450        1.06700
H         -5.31460       -0.94830       -1.62380
H         -3.86190       -1.94710       -1.93170
H         -5.40200       -2.71270       -1.44100
H         -3.31490       -3.01630        1.67430
H         -4.34360       -3.90870        0.51430
H         -2.76400       -3.26080       -0.00910
H         -6.31740       -2.39890        0.91240
H         -5.36890       -1.51130        2.14260
H         -6.15280       -0.62380        0.80160
N         -3.95640        0.74220        0.11720
H         -4.37080        0.74790       -0.82230
C         -3.27760        1.90850        0.36770
C         -2.44750        1.99650        1.62950
H         -1.50050        1.44340        1.48320
H         -2.20320        3.05160        1.81970
H         -2.96410        1.55820        2.49950
O         -3.33080        2.86330       -0.45470
H          1.25810        1.51400        1.76190
H          1.95410        3.15610        1.59530
Pd         0.92310       -0.50290       -0.01410
Na        -1.57100        2.02550       -1.90930
H          1.50920       -2.35000        1.65940
C          4.00970       -2.19700       -0.66640
H          3.51080       -2.19440       -1.65600
C          4.33830       -3.63880       -0.24740
H          4.79090       -3.64710        0.76030
H          3.43810       -4.27630       -0.23750
H          5.06290       -4.07120       -0.96000
O          5.23730       -1.43560       -0.72150
H          5.64910       -1.62210       -1.59120
H          1.52030       -3.02490       -0.05890
59
TS5a-1   SCF Done:  E(RM06) =  -1501.221196
C          2.96820        0.36870       -0.35160
C          3.07410        1.62170        0.55230
C          3.10400       -1.54530        0.38640
C          1.82180       -2.17480        0.60690
O          0.23520        1.49880       -0.70500
H          3.98170        0.09920       -0.63770
H          2.47320        0.56150       -1.31440
H          3.62910       -1.21790        1.27980
C          1.72350        2.23160        1.02630
C          3.81580        2.68330       -0.29530
H          3.95840        3.60250        0.28570
H          4.80270        2.32060       -0.60520
H          3.24870        2.94000       -1.19800
C          3.91020        1.31320        1.80610
H          4.87880        0.87730        1.53440
H          4.09920        2.23110        2.37510
H          3.39080        0.61120        2.46850
C          0.72790        2.52450       -0.09070
O          0.40430        3.69660       -0.38090
C         -2.02730       -0.69660       -0.28870
O         -1.96960       -0.25710       -1.46280
O         -1.05720       -1.19610        0.37810
C         -3.36830       -0.57470        0.48170
H         -3.13960       -0.57380        1.54860
C         -4.35140       -1.75180        0.21510
C         -4.76000       -1.84530       -1.26730
C         -3.65420       -3.06210        0.62770
C         -5.60560       -1.55260        1.08440
H         -5.31000       -0.95820       -1.60490
H         -3.88950       -1.97510       -1.91760
H         -5.42300       -2.70630       -1.40940
H         -3.31960       -3.02240        1.67110
H         -4.35170       -3.90130        0.52640
H         -2.78170       -3.27320       -0.00010
H         -6.29300       -2.39610        0.95080
H         -5.34300       -1.49390        2.14770
H         -6.14110       -0.63640        0.81490
N         -3.95650        0.73130        0.13420
H         -4.36520        0.74990       -0.79690
C         -3.29060        1.88960        0.40120
C         -2.48020        1.97890        1.67020
H         -1.52330        1.46270        1.52290
H         -2.27400        3.02940        1.88100
H         -2.99020        1.51310        2.51770
O         -3.32770        2.83980       -0.41060
H          1.24270        1.53820        1.72820
H          1.93280        3.16230        1.56250
Pd         0.92830       -0.50540       -0.05380
Na        -1.59620        2.03580       -1.86060
H          1.50230       -2.30410        1.64380
C          4.03910       -2.20080       -0.62510
H          3.56290       -2.19380       -1.61510
C          4.35100       -3.64260       -0.20970
H          4.77760       -3.66050        0.79970
H          3.45740       -4.27300       -0.22740
H          5.08530       -4.06730       -0.90370
O          5.26220       -1.45110       -0.65870
H          5.75930       -1.74080       -1.44110
H          1.54940       -3.00680       -0.04580
59
TS5a   SCF Done:  E(RM06) =  -1501.230923
C          3.28100        0.38380        0.64950
C          3.92690       -0.67150       -0.28080
C          2.85400        2.25890        0.08570
C          1.57300        2.59860       -0.49840
O          0.94300       -1.49640        0.35030
H          4.09320        0.90720        1.14950
H          2.69960       -0.06060        1.46630
H          3.71150        2.29880       -0.57880
H          3.05540        2.68300        1.06630
C          2.92960       -1.65020       -0.96970
C          4.87120       -1.49890        0.62440
H          5.39850       -2.25450        0.02990
H          5.62190       -0.85900        1.10220
H          4.31310       -2.01940        1.41100
C          4.75330        0.00910       -1.38360
H          5.50190        0.68590       -0.95420
H          5.28230       -0.74140       -1.98240
H          4.11220        0.58780       -2.05840
C          1.91130       -2.27090       -0.01960
O          2.02200       -3.44780        0.38110
C         -1.74480        0.13640        0.11350
O         -1.50320       -0.17350        1.30310
O         -0.94000        0.74580       -0.68040
C         -3.08740       -0.30900       -0.51370
H         -2.96130       -0.31880       -1.59700
C         -4.27340        0.64650       -0.18890
C         -4.61810        0.66080        1.31190
C         -3.87770        2.07040       -0.62380
C         -5.50110        0.19070       -0.99680
H         -4.98190       -0.31220        1.66330
H         -3.75460        0.94510        1.92090
H         -5.41810        1.38700        1.49460
H         -3.54590        2.09240       -1.66850
H         -4.74030        2.73930       -0.52790
H         -3.07320        2.47820       -0.00270
H         -6.34850        0.85800       -0.80180
H         -5.29380        0.21110       -2.07360
H         -5.80430       -0.82650       -0.72730
N         -3.34000       -1.68910       -0.05810
H         -3.62840       -1.73560        0.91650
C         -2.46940       -2.69530       -0.35790
C         -1.81350       -2.70790       -1.71470
H         -0.92100       -2.06980       -1.67890
H         -1.49400       -3.72750       -1.93800
H         -2.47220       -2.33570       -2.50300
O         -2.19820       -3.56740        0.49610
H          2.37900       -1.11270       -1.75120
H          3.50650       -2.44830       -1.44660
Pd         1.13940        0.66580       -0.10330
Na        -0.57490       -2.32930        1.73680
C          0.60780        3.58710        0.14770
C          0.34680        3.37940        1.64130
H          1.27440        3.39510        2.22380
H         -0.30240        4.18040        2.01100
H         -0.15450        2.41970        1.81040
H          1.56380        2.69110       -1.58930
O         -0.62900        3.58070       -0.58300
H         -0.91630        2.64590       -0.62470
H          1.01610        4.59700       -0.00010
63
TS4e-CMD-S   SCF Done:  E(RM06) =  -1615.76914
N         -3.61710       -1.39190        0.80640
C         -3.38080       -2.57690        0.19140
O         -2.64760       -3.43720        0.73280
C         -3.99790       -2.81590       -1.16190
H         -3.41720       -2.28360       -1.92640
H         -3.96370       -3.88410       -1.38210
H         -5.02810       -2.45270       -1.21110
C         -3.78140       -0.13960        0.05420
H         -4.62610       -0.24770       -0.62950
C         -2.52300        0.13160       -0.80010
O         -1.42370       -0.33650       -0.28940
O         -2.61750        0.76070       -1.86010
C         -4.09100        1.06010        1.01010
C         -5.33060        0.70690        1.85240
C         -2.90250        1.37850        1.94060
C         -4.40100        2.30920        0.16370
H         -6.18270        0.45130        1.21110
H         -5.14230       -0.13890        2.52170
H         -5.61640        1.56560        2.47070
H         -2.02120        1.69910        1.37570
H         -3.18250        2.19310        2.61810
H         -2.61500        0.52450        2.56640
H         -4.70210        3.13140        0.82280
H         -3.52840        2.63640       -0.40870
H         -5.22060        2.12040       -0.53970
H         -3.09110       -1.29380        1.67050
Pd         0.42400        0.41330       -0.93150
C          2.53900        0.83840       -1.48430
C          3.55170       -0.06530       -0.73170
C          4.96350        0.28520       -1.24290
H          5.21380        1.32410       -0.99880
H          5.02030        0.16790       -2.33190
C          3.44540        0.17500        0.79870
H          2.41840       -0.07730        1.09790
H          3.54580        1.25220        0.98060
C          3.29860       -1.56320       -1.06630
H          4.08030       -2.18560       -0.62620
H          3.34330       -1.68640       -2.15550
C          1.96160       -2.10300       -0.61190
O          1.86610       -3.04340        0.20330
O          0.87980       -1.58390       -1.13440
H          1.92480        1.74570       -0.60620
C          0.48840        3.12170       -0.05850
C         -0.06440        4.41890        0.45920
H         -0.28370        4.29050        1.52610
H          0.67490        5.21580        0.35350
H         -0.98980        4.67690       -0.05830
O          1.72490        2.85860        0.09240
O         -0.31760        2.30420       -0.61170
Na        -0.52490       -2.57580        0.40660
H          2.26100        0.42300       -2.45970
H          3.01670        1.79210       -1.75720
C          4.44880       -0.58490        1.70610
C          5.57920        0.33450        2.19030
H          5.17740        1.14220        2.81670
H          6.31270       -0.21980        2.78910
H          6.10990        0.79790        1.35110
H          5.72590       -0.36200       -0.79520
C          3.72160       -1.22390        2.89780
H          4.42050       -1.75640        3.55480
H          3.21280       -0.45890        3.49980
H          2.96650       -1.94030        2.55170
H          4.90890       -1.40000        1.13320
63
TS4e-CMD-R   SCF Done:  E(RM06) =  -1615.765938
N         -3.94420       -1.37580        0.63140
C         -3.65860       -2.57600        0.06830
O         -3.00550       -3.43560        0.70480
C         -4.12350       -2.83220       -1.34130
H         -3.44630       -2.33240       -2.04590
H         -4.09160       -3.90580       -1.53410
H         -5.13190       -2.44670       -1.51510
C         -4.00030       -0.13500       -0.15470
H         -4.77780       -0.23430       -0.91530
C         -2.65960        0.09120       -0.88860
O         -1.62430       -0.38790       -0.26650
O         -2.63930        0.69910       -1.96440
C         -4.36800        1.09000        0.74730
C         -5.69820        0.78910        1.46230
C         -3.27170        1.39060        1.79030
C         -4.55030        2.33330       -0.14370
H         -6.48830        0.55170        0.73990
H         -5.60890       -0.05200        2.15760
H         -6.01680        1.66580        2.03790
H         -2.32720        1.67290        1.31410
H         -3.59340        2.22700        2.42100
H         -3.07700        0.54200        2.45780
H         -4.89880        3.17260        0.46880
H         -3.61240        2.63000       -0.62160
H         -5.29350        2.15520       -0.92990
H         -3.52700       -1.27130        1.55210
Pd         0.29770        0.33630       -0.68590
C          2.47230        0.73950       -0.94560
C          3.40510       -0.07510       -0.00340
C          4.86840        0.28990       -0.40770
H          4.88380        1.37550       -0.57220
H          5.07990       -0.16680       -1.38600
C          3.15010        0.27930        1.47320
H          2.09930        0.11300        1.73990
H          3.76610       -0.33530        2.13760
H          3.38090        1.33170        1.67020
C          3.16280       -1.59710       -0.22170
H          3.83580       -2.18010        0.40410
H          3.37400       -1.83610       -1.27130
C          1.75630       -2.07950        0.06420
O          1.51260       -2.89870        0.97280
O          0.78790       -1.66100       -0.71510
H          1.74980        1.64720       -0.17180
C          0.27730        3.06570        0.11070
C         -0.29400        4.41210        0.45460
H          0.24480        5.17850       -0.11350
H         -1.35720        4.45680        0.21530
H         -0.13550        4.61140        1.51850
O          1.46180        2.77850        0.47900
O         -0.44440        2.25260       -0.55510
Na        -0.86040       -2.55140        0.65460
H          2.32490        0.23620       -1.90800
H          2.94460        1.68810       -1.24070
C          6.05030       -0.00450        0.54600
H          5.85890        0.51590        1.49430
C          6.28810       -1.48840        0.85890
H          5.50090       -1.91290        1.48880
H          6.34420       -2.08190       -0.06280
H          7.23620       -1.61730        1.39580
C          7.32450        0.60390       -0.06410
H          8.17960        0.48480        0.61240
H          7.57740        0.10930       -1.01150
H          7.20290        1.67470       -0.26830
57
TS4d-CMD-S   SCF Done:  E(RM06) =  -1537.187479
N         -3.42780       -1.33970        0.63760
C         -3.15830       -2.54640        0.08120
O         -2.50700       -3.40710        0.71820
C         -3.63860       -2.80980       -1.32200
H         -2.96330       -2.32210       -2.03680
H         -3.61840       -3.88520       -1.50600
H         -4.64490       -2.41640       -1.48990
C         -3.48630       -0.10480       -0.15740
H         -4.27510       -0.20470       -0.90620
C         -2.15380        0.10650       -0.91080
O         -1.11520       -0.38080       -0.30150
O         -2.14290        0.71130       -1.98870
C         -3.83260        1.12990        0.73990
C         -5.14890        0.84040        1.48470
C         -2.71430        1.43710        1.75740
C         -4.02960        2.36480       -0.15950
H         -5.95360        0.59550        0.78110
H         -5.04760        0.00810        2.18890
H         -5.45440        1.72490        2.05540
H         -1.78020        1.71580        1.25930
H         -3.02230        2.27800        2.38910
H         -2.50610        0.59270        2.42610
H         -4.36160        3.21170        0.45190
H         -3.10110        2.65300       -0.66030
H         -4.79040        2.18160       -0.92730
H         -2.99880       -1.23100        1.55240
Pd         0.80800        0.33130       -0.73220
C          2.98600        0.72780       -0.99800
C          3.88940       -0.14410       -0.08730
C          5.35510        0.16120       -0.45940
H          5.60180        1.20340       -0.22400
H          5.52130        0.00610       -1.53210
C          3.62880        0.19220        1.40550
H          2.55530        0.06540        1.60520
H          3.83860        1.25950        1.55070
C          3.65130       -1.65520       -0.36360
H          4.36730       -2.25620        0.20070
H          3.82040       -1.84090       -1.43140
C          2.25880       -2.14790       -0.04210
O          2.04160       -3.00630        0.83670
O          1.26550       -1.67750       -0.75510
H          2.26780        1.65030       -0.22410
C          0.79340        3.06230        0.05920
C          0.19440        4.38250        0.45230
H          0.94520        5.17300        0.38140
H         -0.67260        4.61460       -0.16790
H         -0.12800        4.30940        1.49800
O          1.98080        2.77850        0.42030
O          0.07230        2.24880       -0.60690
Na        -0.34990       -2.57290        0.62950
H          2.83640        0.27130       -1.98340
H          3.49450        1.67250       -1.24530
C          4.41850       -0.62270        2.43490
H          6.05440       -0.48430        0.08350
H          5.50080       -0.54110        2.28530
H          4.19850       -0.26030        3.44600
H          4.14970       -1.68410        2.40160
57
TS4d-CMD-R   SCF Done:  E(RM06) =  -1537.186418
N         -3.54310       -1.33040        0.59310
C         -3.25180       -2.54850        0.07250
O         -2.62960       -3.39700        0.75310
C         -3.67180       -2.83870       -1.34480
H         -2.96390       -2.36770       -2.03900
H         -3.64750       -3.91760       -1.50620
H         -4.66820       -2.44590       -1.56470
C         -3.55360       -0.11220       -0.22970
H         -4.30100       -0.22570       -1.01790
C         -2.18180        0.07650       -0.91450
O         -1.17780       -0.38940       -0.23380
O         -2.10980        0.64640       -2.00870
C         -3.94310        1.14270        0.62040
C         -5.30600        0.87780        1.28590
C         -2.88890        1.46030        1.70090
C         -4.07150        2.36140       -0.31320
H         -6.06810        0.63060        0.53710
H         -5.25690        0.05440        2.00600
H         -5.63680        1.77330        1.82430
H         -1.92030        1.71410        1.25870
H         -3.22510        2.32050        2.29080
H         -2.73700        0.63040        2.40220
H         -4.43720        3.22180        0.25860
H         -3.10980        2.63470       -0.75690
H         -4.78080        2.16790       -1.12650
H         -3.15350       -1.20440        1.52320
Pd         0.75930        0.30890       -0.61880
C          2.94070        0.68430       -0.84770
C          3.83620       -0.13780        0.11580
C          5.30890        0.17530       -0.27730
H          5.45910        1.25530       -0.14370
H          5.42310       -0.02300       -1.35200
C          3.57890        0.25360        1.58350
H          2.52830        0.09020        1.85330
H          4.19470       -0.34030        2.26670
H          3.80540        1.31200        1.75200
C          3.58800       -1.66130       -0.05890
H          4.23870       -2.22140        0.61550
H          3.83650       -1.94210       -1.09060
C          2.16930       -2.12510        0.19160
O          1.89160       -2.94040        1.09400
O          1.22750       -1.69470       -0.61250
H          2.21270        1.61960       -0.10640
C          0.74870        3.05180        0.13340
C          0.18530        4.40900        0.44620
H          0.73170        5.15870       -0.13680
H         -0.87640        4.45580        0.20100
H          0.34090        4.63090        1.50600
O          1.92670        2.76130        0.51980
O          0.02850        2.23360       -0.52770
Na        -0.46560       -2.55920        0.72620
H          2.80880        0.17870       -1.81120
H          3.44470        1.62070       -1.13250
C          6.40930       -0.57090        0.48650
H          6.36980       -1.65240        0.31750
H          7.39370       -0.22420        0.15080
H          6.35030       -0.39530        1.56620
54
TS4a-oxd-b   SCF Done:  E(RM06) =  -1497.849403
Pd         0.59910        0.69520       -0.26820
C         -1.38150        0.60900       -1.10730
C         -2.42140        1.30720       -0.20460
C         -2.29120        0.97860        1.29280
H         -1.35640        1.37820        1.69890
H         -3.12060        1.43540        1.84490
H         -2.32200       -0.09530        1.48640
C         -2.39800        2.83520       -0.38670
H         -2.40200        3.11320       -1.44700
H         -3.28100        3.28040        0.08570
H         -1.52000        3.27410        0.08710
C         -3.81420        0.80850       -0.73940
H         -3.86270        0.97070       -1.82170
H         -4.58300        1.42410       -0.26260
C         -4.12500       -0.65450       -0.43700
O         -3.67470       -1.55620       -1.22080
O         -4.81020       -0.91650        0.60200
H          0.33360        0.39090       -1.72420
H         -1.55960       -0.46100       -1.19180
H         -1.41200        1.05560       -2.10460
C          0.90840        3.48200        0.14550
C          1.28710        4.87110       -0.32450
H          1.39140        5.54120        0.53090
H          2.22560        4.83420       -0.88680
H          0.51040        5.25110       -0.99730
O          0.69270        3.21610        1.33340
O          0.80930        2.61970       -0.83960
N          0.77100       -1.36970        0.17380
C         -0.03340       -1.66690        1.35020
O          0.33750       -1.27510        2.43530
C         -1.24450       -2.50820        1.08940
H         -0.90370       -3.52600        0.85570
H         -1.87560       -2.52870        1.97930
H         -1.80340       -2.13950        0.22440
C          2.24250       -1.65520        0.39980
C          2.87920       -0.46450        1.14040
O          2.36570        0.70700        0.91840
O          3.86290       -0.66300        1.86240
H          0.41740       -1.89360       -0.62730
H          2.28770       -2.52570        1.05930
C          3.00400       -2.03120       -0.91800
C          4.33620       -2.68610       -0.49860
C          2.18680       -3.06510       -1.71830
C          3.30690       -0.81600       -1.81290
H          4.95360       -1.99950        0.08570
H          4.16230       -3.58620        0.10300
H          4.89690       -2.97810       -1.39330
H          1.30310       -2.62380       -2.19790
H          2.80530       -3.47410       -2.52420
H          1.86250       -3.90020       -1.08540
H          3.86700       -1.14670       -2.69480
H          2.39250       -0.32700       -2.16470
H          3.91150       -0.06790       -1.28940
Na        -4.69010       -3.10780        0.10340
54
TS4a-oxd-a   SCF Done:  E(RM06) =  -1497.882946
N          2.01460       -0.52480       -1.05940
C          1.80710       -1.86340       -1.21120
O          2.28920       -2.69100       -0.42780
C          0.97870       -2.26450       -2.41170
H          0.44650       -3.19020       -2.18240
H          0.26320       -1.48940       -2.70180
H          1.64850       -2.45340       -3.25940
C          2.91170        0.00520       -0.03950
H          3.72710       -0.71250        0.08000
C          2.26430        0.08940        1.35980
O          1.00540        0.41750        1.51510
O          2.97890       -0.10030        2.34870
C          3.55180        1.36790       -0.47510
C          4.29940        1.15220       -1.80580
C          2.49920        2.47950       -0.64570
C          4.57400        1.81160        0.58870
H          5.04390        0.35270       -1.71210
H          3.62330        0.89260       -2.62760
H          4.82280        2.07250       -2.08900
H          1.95170        2.65710        0.28620
H          2.99640        3.41440       -0.92900
H          1.77070        2.24930       -1.43260
H          5.10030        2.70600        0.23680
H          4.09450        2.05590        1.54090
H          5.31800        1.02900        0.77550
H          1.67570        0.09350       -1.78550
Pd        -0.45240        0.26320        0.13230
C         -1.34180        2.01960        0.95040
C         -2.61210        2.45240        0.23470
C         -3.27080        3.48400        1.18900
H         -2.61180        4.34470        1.34590
H         -4.20730        3.84580        0.74960
H         -3.49930        3.03920        2.16400
C         -2.31120        3.14040       -1.10670
H         -1.86120        2.44430       -1.82070
H         -3.23460        3.53240       -1.54760
H         -1.62080        3.97930       -0.95990
C         -3.59830        1.27960        0.06450
H         -4.54930        1.64810       -0.33540
H         -3.83030        0.84620        1.04700
C         -3.17800        0.11490       -0.81690
O         -4.01590       -0.75630       -1.12930
O         -1.94370        0.00890       -1.22570
H         -0.17050        1.69190       -0.33900
Na        -2.59940       -2.62470       -0.86160
O         -0.72900       -1.88850        0.24080
H         -0.63040        2.83310        1.10720
H         -1.52140        1.49960        1.89570
C         -0.79300       -2.78670        1.16910
C          0.16280       -2.67990        2.33220
H          1.18880       -2.68080        1.95090
H          0.01270       -1.72400        2.84420
H          0.02200       -3.50410        3.03400
O         -1.62630       -3.72130        1.08040
54
TS4a-oxd   SCF Done:  E(RM06) =  -1497.885609
Pd         1.02550       -0.44800       -0.33440
C          3.06530       -0.91700       -0.02790
C          4.01510        0.24740       -0.26520
C          5.35810       -0.21210        0.36320
H          5.72670       -1.11930       -0.12750
H          6.11150        0.57410        0.23850
H          5.24960       -0.41650        1.43420
C          4.23630        0.52730       -1.75990
H          3.31490        0.86300       -2.24580
H          4.99510        1.30690       -1.89260
H          4.58410       -0.37750       -2.27170
C          3.56420        1.51810        0.48480
H          4.35410        2.27520        0.45270
H          3.40510        1.28040        1.54620
C          2.28970        2.19040        0.01420
O          2.04350        3.37450        0.31040
O          1.41070        1.51500       -0.68210
H          1.90250       -0.86810       -1.50600
Na        -0.33950        2.80460        0.12010
O          0.45560       -2.37260       -0.17020
H          3.35670       -1.82860       -0.55250
H          2.88250       -1.13540        1.02640
C          0.54700       -2.94430        1.00860
C         -0.15430       -4.28630        1.07060
H         -1.20150       -4.10350        1.33910
H         -0.13260       -4.80030        0.10660
H          0.30090       -4.90910        1.84430
O          1.11200       -2.45770        1.99370
N         -3.23590        1.42040       -0.23220
C         -3.09650        2.40610        0.68740
O         -2.53900        3.48570        0.37830
C         -3.60730        2.15780        2.08230
H         -2.89910        1.51860        2.62490
H         -3.68470        3.11190        2.60620
H         -4.57600        1.65060        2.07580
C         -3.16730       -0.00460        0.11740
H         -3.97290       -0.23600        0.81800
C         -1.83180       -0.32040        0.83460
O         -0.81610        0.41330        0.48050
O         -1.80600       -1.22460        1.67610
C         -3.37500       -0.89710       -1.15120
C         -4.74730       -0.55890       -1.76290
C         -2.27070       -0.67500       -2.20420
C         -3.36220       -2.38010       -0.73450
H         -5.55060       -0.70560       -1.03090
H         -4.79340        0.47680       -2.11570
H         -4.94490       -1.21300       -2.61980
H         -1.28530       -0.95490       -1.81980
H         -2.47750       -1.29790       -3.08190
H         -2.21680        0.36280       -2.55510
H         -3.62900       -3.00290       -1.59600
H         -2.37380       -2.69240       -0.38660
H         -4.08560       -2.57730        0.06510
H         -2.81420        1.65730       -1.12560
54
TS4a-meta-b   SCF Done:  E(RM06) =  -1497.858093
O          2.50440        1.39890        0.15580
O          2.63590        2.35950       -1.89740
Pd         0.61510        0.57160       -0.30310
C          2.11320       -0.95320       -1.00660
C          2.55930       -2.01600        0.02950
C          3.14840       -3.19660       -0.77740
H          4.00470       -2.87220       -1.38030
H          3.49650       -3.99110       -0.10610
H          2.40520       -3.63190       -1.45680
C          3.66100       -1.44350        0.93990
H          3.28550       -0.63070        1.56180
H          4.04510       -2.22330        1.60770
H          4.50250       -1.07630        0.33810
C          1.38190       -2.58670        0.87040
H          1.80190       -3.34970        1.53880
H          0.67620       -3.10370        0.21190
C          0.58350       -1.62650        1.76280
O          1.18880       -0.93700        2.62750
O         -0.68940       -1.58870        1.60140
H          2.43170        0.30780       -0.47570
H          2.96170       -0.67600       -1.65720
H          1.38630       -1.33970       -1.71990
C          2.91270        2.36800       -0.71730
C          3.74730        3.40930       -0.01680
H          4.59510        2.93470        0.48680
H          4.10040        4.14770       -0.73800
H          3.14270        3.89800        0.75470
N         -1.30510       -0.33310       -0.73350
C         -1.26120       -0.68940       -2.12690
O         -1.52550        0.12340       -2.98530
C         -0.89100       -2.12380       -2.42800
H         -0.50760       -2.67010       -1.56440
H         -1.79470       -2.63170       -2.78270
H         -0.16610       -2.15100       -3.24580
C         -2.37120        0.65090       -0.32930
C         -1.81190        1.38330        0.90940
O         -0.60200        1.83840        0.76750
O         -2.43000        1.48700        1.97870
H         -1.24470       -1.11820       -0.05530
H         -2.39700        1.38590       -1.14020
C         -3.79050        0.02200       -0.18060
C         -4.78610        1.18030        0.03970
C         -4.19240       -0.70650       -1.47900
C         -3.88100       -0.97980        0.98660
H         -4.55880        1.73650        0.95100
H         -4.77780        1.87700       -0.80830
H         -5.80310        0.78150        0.12790
H         -3.62080       -1.62970       -1.62720
H         -5.24560       -1.00150       -1.41790
H         -4.06620       -0.07760       -2.36550
H         -4.87200       -1.44870        0.98510
H         -3.13660       -1.77890        0.90780
H         -3.74130       -0.48290        1.94760
Na        -0.67730        0.29530        3.03210
54
TS4a-meta-a   SCF Done:  E(RM06) =  -1497.895851
N         -1.75130       -1.03650        0.66820
C         -1.71390       -2.46740        0.71830
O         -2.21070       -3.11810       -0.18510
C         -1.05040       -3.04580        1.93600
H         -1.72130       -2.91770        2.79500
H         -0.86750       -4.10960        1.77770
H         -0.11380       -2.52580        2.15830
C         -2.86280       -0.44070       -0.13990
H         -3.72320       -1.11050       -0.06560
C         -2.46240       -0.41050       -1.62580
O         -1.18640       -0.35110       -1.91860
O         -3.33460       -0.41940       -2.49580
C         -3.30070        0.95290        0.42040
C         -3.75880        0.77870        1.88320
C         -2.17130        1.99450        0.35110
C         -4.50300        1.45680       -0.40150
H         -4.53760        0.01160        1.96640
H         -2.93820        0.50780        2.55980
H         -4.17060        1.72430        2.25250
H         -1.80850        2.13020       -0.67280
H         -2.54310        2.96070        0.71060
H         -1.31550        1.71770        0.97600
H         -4.88920        2.37630        0.05200
H         -4.22400        1.67920       -1.43440
H         -5.31320        0.71880       -0.41840
H         -1.65720       -0.62320        1.59580
Pd         0.07950       -0.54610       -0.36290
C          1.84520       -0.36480       -1.66720
H          1.90020        0.25480       -2.57380
C          3.24370       -0.60630       -1.06740
C          4.09060       -1.32680       -2.13730
H          4.15460       -0.72020       -3.04810
H          5.11040       -1.50140       -1.77310
H          3.65110       -2.29560       -2.40360
C          3.93630        0.71450       -0.69090
H          3.36700        1.28400        0.04830
H          4.93370        0.51950       -0.27920
H          4.05110        1.34800       -1.57780
C          3.15760       -1.54780        0.16730
H          4.16560       -1.84690        0.46620
H          2.59000       -2.44600       -0.10340
C          2.49920       -0.89200        1.35830
O          3.16330       -0.52150        2.35060
O          1.21440       -0.66930        1.33270
H          1.43860       -1.31730       -2.03330
H          1.28880        0.79480       -1.13440
C          1.07580        2.89470       -0.13530
C          0.62270        4.33230       -0.30710
H         -0.45170        4.38100       -0.09040
H          1.14090        4.98250        0.40300
H          0.78330        4.68230       -1.32930
O          1.35590        2.47850        1.01600
O          1.11150        2.18360       -1.20390
Na         1.59150        1.17450        2.73190
54
TS4a-meta   SCF Done:  E(RM06) =  -1497.881885
O          1.18910        2.24660       -1.05520
O          0.59070        2.55050        1.11000
Pd         1.12860        0.12320       -0.76340
C          3.25520        0.52300       -0.77420
C          3.87840       -0.10880        0.48760
C          5.40020        0.14900        0.43370
H          5.60910        1.22460        0.47230
H          5.90570       -0.32470        1.28380
H          5.83660       -0.25080       -0.48940
C          3.31090        0.52640        1.76930
H          2.24480        0.30660        1.89140
H          3.84390        0.14940        2.64990
H          3.42270        1.61650        1.74130
C          3.68120       -1.65020        0.52030
H          4.19540       -2.05480        1.39620
H          4.14860       -2.08060       -0.37530
C          2.25520       -2.16970        0.54140
O          1.83900       -2.91390        1.44980
O          1.47330       -1.87900       -0.47350
H          2.25500        1.53520       -0.76800
Na        -0.42700       -2.64500        0.57710
H          3.73160        1.51150       -0.93370
H          3.47090       -0.02760       -1.69500
C          0.64490        2.95300       -0.04300
C          0.09750        4.27570       -0.50960
H         -0.30350        4.83530        0.33680
H          0.88200        4.85260       -1.00940
H         -0.69510        4.08700       -1.24190
N         -3.32670       -1.31830        0.28030
C         -3.03440       -2.38550       -0.50200
O         -2.54670       -3.42330        0.00450
C         -3.28480       -2.28420       -1.98270
H         -2.40210       -1.84320       -2.46260
H         -3.42300       -3.28980       -2.38480
H         -4.15080       -1.66150       -2.21960
C         -3.21580        0.07430       -0.17350
H         -3.97420        0.26520       -0.93730
C         -1.83950        0.33500       -0.82940
O         -0.88030       -0.44090       -0.43200
O         -1.72850        1.24460       -1.66220
C         -3.47910        1.05610        1.01900
C         -4.87720        0.76260        1.59580
C         -2.41420        0.90620        2.12460
C         -3.45220        2.50870        0.50710
H         -5.64920        0.85920        0.82310
H         -4.94630       -0.24390        2.02180
H         -5.10520        1.47680        2.39520
H         -1.40970        1.12490        1.75010
H         -2.63100        1.61190        2.93440
H         -2.40280       -0.09590        2.57140
H         -3.76550        3.18180        1.31320
H         -2.45070        2.80960        0.18890
H         -4.13670        2.64790       -0.33760
H         -3.08440       -1.47240        1.25460
54
TS4a-CMD-b   SCF Done:  E(RM06) =  -1497.871704
Pd        -0.47750        0.58700       -0.61660
C          1.58940        0.21920        0.20110
C          2.13390       -0.28180        1.57310
C          2.93710        0.82570        2.28100
H          2.29550        1.66130        2.57320
H          3.40590        0.42950        3.18960
H          3.73120        1.21200        1.63450
C          0.99290       -0.73660        2.49700
H          0.46010       -1.59730        2.07730
H          1.38480       -1.04620        3.47340
H          0.27380        0.07440        2.65900
C          3.05740       -1.52040        1.32140
H          2.43520       -2.37790        1.05240
H          3.58970       -1.75410        2.25010
C          4.06660       -1.29470        0.20260
O          3.77760       -1.73090       -0.96130
O          5.12970       -0.64140        0.45680
H          0.91780        1.41020        0.66070
C          0.52170        3.19470       -0.16950
C          0.70760        4.67560       -0.32080
H          0.32110        5.02320       -1.27910
H          0.19610        5.18640        0.50080
H          1.77580        4.90470       -0.24170
O          0.07280        2.51660       -1.14750
O          0.83990        2.64840        0.94500
H          1.46750       -0.64520       -0.45420
H          2.33590        0.83990       -0.31250
N         -1.39620       -1.27930       -0.12600
C         -0.97780       -2.21980       -1.13730
O         -1.61140       -2.30480       -2.17310
C          0.23750       -3.04910       -0.82540
H          0.38340       -3.18800        0.24830
H          0.12080       -4.01810       -1.31660
H          1.13540       -2.57180       -1.23350
C         -2.88050       -1.01720       -0.11350
C         -3.21840       -0.01690       -1.22880
O         -2.28260        0.82490       -1.57110
O         -4.34310       -0.01490       -1.73760
H         -1.04930       -1.55510        0.79080
H         -3.37470       -1.95960       -0.36290
C         -3.40290       -0.57510        1.29450
C         -4.94440       -0.58390        1.24740
C         -2.95030       -1.60140        2.35300
C         -2.92200        0.82990        1.69930
H         -5.33260        0.14620        0.53340
H         -5.32780       -1.57230        0.96780
H         -5.33780       -0.33550        2.23930
H         -1.87650       -1.54620        2.56570
H         -3.46570       -1.40110        3.29860
H         -3.19220       -2.62590        2.04570
H         -3.32660        1.08460        2.68540
H         -1.82910        0.88900        1.76160
H         -3.26130        1.59070        0.98760
Na         5.50280       -0.52520       -1.77180
54
TS4a-CMD-a   SCF Done:  E(RM06) =  -1497.887376
N          1.53730        1.09990        0.21490
C          1.26350        2.48150        0.05740
O          0.73320        3.08860        0.98510
C          1.61910        3.12440       -1.24880
H          1.00020        4.01310       -1.38210
H          2.67180        3.43310       -1.21630
H          1.49210        2.44270       -2.09350
C          2.71730        0.47140       -0.47940
C          2.28580       -0.21960       -1.78660
O          1.05610       -0.65790       -1.87860
O          3.10800       -0.36680       -2.69170
H          1.49080        0.86500        1.20710
Pd        -0.24180        0.08570       -0.52780
C         -1.98790       -0.87320       -1.48740
H         -2.01060       -1.85610       -1.98130
C         -3.37180       -0.49160       -0.92870
C         -4.39760       -0.71770       -2.06090
H         -4.40060       -1.76900       -2.37140
H         -5.40980       -0.46040       -1.72620
H         -4.16110       -0.10420       -2.93890
C         -3.75710       -1.35910        0.28130
H         -3.05390       -1.22930        1.10890
H         -4.76200       -1.09590        0.63290
H         -3.75770       -2.42050        0.00970
C         -3.43390        1.00730       -0.54960
H         -4.47060        1.30020       -0.36200
H         -3.07640        1.61130       -1.39620
C         -2.63210        1.44260        0.65950
O         -3.09820        2.27440        1.47030
O         -1.43000        0.98390        0.85380
H         -1.70120       -0.19150       -2.29940
H         -1.26900       -1.54350       -0.58070
O         -0.89400       -2.81950        0.05920
O         -0.75130       -1.79150        2.06440
H          3.41360        1.26580       -0.75280
C          3.48160       -0.49620        0.48980
C          3.97730        0.30830        1.70920
C          2.59250       -1.66380        0.95300
C          4.71530       -1.05960       -0.24220
H          4.59380        1.15930        1.39630
H          3.16170        0.68930        2.33530
H          4.58850       -0.33890        2.34740
H          2.19940       -2.23200        0.10360
H          3.18540       -2.34570        1.57270
H          1.74220       -1.33190        1.55660
H          5.32000       -1.63280        0.46900
H          4.43470       -1.72590       -1.06140
H          5.34010       -0.25780       -0.65200
C         -0.61380       -2.78690        1.31880
C         -0.03240       -4.07560        1.88600
H         -0.13180       -4.09910        2.97420
H         -0.51320       -4.95330        1.44430
H          1.03450       -4.11680        1.63290
Na        -0.99420        2.63990        2.40620
54
TS4a-CMD   SCF Done:  E(RM06) =  -1497.897005
N          3.37370       -1.24350       -0.56260
C          3.10670       -2.47420       -0.05960
O          2.52130       -3.33260       -0.76020
C          3.50700       -2.76780        1.36270
H          2.76980       -2.32800        2.04690
H          3.51370       -3.84890        1.51120
H          4.48550       -2.34640        1.60830
C          3.33560       -0.03380        0.27190
H          4.07170       -0.13450        1.07240
C          1.94690        0.11170        0.93320
O          0.96930       -0.38520        0.23560
O          1.83870        0.68090        2.02480
C          3.70590        1.23960       -0.55930
C          5.08600        1.01680       -1.20480
C          2.66120        1.53950       -1.65380
C          3.78780        2.45240        0.38720
H          5.84220        0.78320       -0.44570
H          5.07040        0.19900       -1.93260
H          5.40150        1.92570       -1.72990
H          1.67850        1.76090       -1.22550
H          2.98240        2.41540       -2.22890
H          2.54480        0.71330       -2.36610
H          4.14170        3.32680       -0.17070
H          2.81230        2.69770        0.81680
H          4.48800        2.26910        1.21080
H          2.99680       -1.11920       -1.49830
Pd        -0.99310        0.25960        0.58230
C         -3.18780        0.58080        0.77710
C         -4.03110       -0.27440       -0.20110
C         -5.52120       -0.04010        0.11950
H         -5.78990        1.00930       -0.05030
H         -6.16240       -0.66100       -0.51830
H         -5.74190       -0.28360        1.16570
C         -3.76600        0.11550       -1.66730
H         -2.71620       -0.04960       -1.94000
H         -4.39190       -0.47930       -2.34280
H         -3.99240        1.17350       -1.83760
C         -3.75400       -1.79130       -0.01430
H         -4.39790       -2.36160       -0.68950
H         -4.00510       -2.06990        1.01720
C         -2.32430       -2.22860       -0.24690
O         -2.01870       -3.05560       -1.12910
O         -1.40020       -1.75690        0.55360
H         -2.47130        1.53900        0.05240
C         -1.03760        3.00430       -0.15920
C         -0.50150        4.37560       -0.45780
H         -0.63850        4.59510       -1.52070
H         -1.07950        5.11060        0.11320
H          0.55290        4.44860       -0.18860
O         -2.20170        2.68700       -0.56660
O         -0.30980        2.20140        0.51220
Na         0.32910       -2.58010       -0.75410
H         -3.06020        0.08680        1.74720
H         -3.72940        1.50190        1.04220
52
TS3a-oxd   SCF Done:  E(RM06) =  -1750.306989
Pd        -1.13310       -0.02020       -0.88000
C         -2.90040        0.38070        0.18790
C         -3.57560       -0.85900        0.74680
C         -4.51290       -0.33050        1.86380
H         -5.23330        0.39080        1.46150
H         -5.07340       -1.16320        2.30450
H         -3.94260        0.15930        2.66110
C         -4.41730       -1.58500       -0.31340
H         -3.79270       -1.95290       -1.13470
H         -4.93650       -2.44290        0.12950
H         -5.17120       -0.91040       -0.73610
C         -2.55420       -1.81590        1.40270
H         -3.07740       -2.53880        2.03500
H         -1.88090       -1.23710        2.04830
C         -1.67360       -2.61500        0.45040
O         -1.43260       -3.81030        0.67480
O         -1.17030       -2.02260       -0.60000
H         -2.49190       -0.08930       -1.57890
O         -0.96500        1.90800       -1.44040
H         -3.58040        1.04780       -0.34360
H         -2.33220        0.94170        0.93420
N          3.53790       -1.25500       -0.47170
C          3.14460       -2.45460       -0.97270
O          3.57480       -2.85230       -2.07010
C          2.17430       -3.28820       -0.16570
H          1.14940       -3.00460       -0.43230
H          2.31740       -4.33780       -0.43150
H          2.28480       -3.16340        0.91450
C          2.96390       -0.56320        0.68350
H          3.12890       -1.17660        1.57480
C          1.43210       -0.39950        0.55370
O          1.00890       -0.10640       -0.62380
O          0.73530       -0.56590        1.57250
C          3.68540        0.80120        0.93810
C          5.18100        0.52620        1.19250
C          3.53420        1.77990       -0.24290
C          3.08070        1.45390        2.19630
H          5.31660       -0.17700        2.02350
H          5.68170        0.10960        0.31160
H          5.69330        1.46000        1.45210
H          2.49350        2.07780       -0.39510
H          4.11340        2.68760       -0.03560
H          3.91150        1.36610       -1.18570
H          3.65350        2.35260        2.45360
H          2.04120        1.75520        2.03560
H          3.11420        0.77310        3.05520
H          4.08030       -0.70350       -1.12670
P         -0.61190        3.00780       -0.33460
O         -2.09300        3.79170       -0.27510
H         -2.09970        4.37200        0.50580
O          0.43110        3.96570       -0.89020
O         -0.36500        2.41900        1.04920
52
TS3a-meta   SCF Done:  E(RM06) =  -1750.305384
O          1.39840        1.99560        1.01250
Pd         1.05920        0.13870        0.12030
C          3.20400        0.42860       -0.22070
C          3.91280       -0.89700        0.11730
C          5.42240       -0.70310       -0.15530
H          5.83610        0.07170        0.50160
H          5.97800       -1.63150        0.02500
H          5.59930       -0.39670       -1.19340
C          3.72510       -1.28420        1.59410
H          2.67620       -1.50570        1.82060
H          4.32270       -2.17100        1.83890
H          4.04430       -0.46610        2.25130
C          3.43330       -2.03450       -0.81620
H          4.09950       -2.89520       -0.70310
H          3.53100       -1.69400       -1.85750
C          2.01210       -2.58210       -0.68920
O          1.82590       -3.80410       -0.82820
O          1.00220       -1.77900       -0.52350
H          2.42150        1.27640        0.51900
H          3.84590        1.25370        0.15010
H          3.13290        0.60770       -1.29780
N         -3.33020       -1.55780        0.73440
C         -2.75570       -2.78700        0.84310
O         -2.71860       -3.36660        1.94180
C         -2.17400       -3.42060       -0.39980
H         -2.15460       -4.50320       -0.25740
H         -2.73150       -3.17850       -1.30850
H         -1.14130       -3.07520       -0.53240
C         -3.21300       -0.64190       -0.39910
H         -3.55090       -1.15840       -1.30140
C         -1.74600       -0.24620       -0.67500
O         -1.03920        0.02760        0.37870
O         -1.34650       -0.20620       -1.84780
C         -4.14690        0.60070       -0.22010
C         -5.60850        0.11600       -0.26000
C         -3.89780        1.34740        1.10510
C         -3.90680        1.57290       -1.39110
H         -5.83420       -0.37680       -1.21350
H         -5.82120       -0.59230        0.54800
H         -6.29070        0.96690       -0.14830
H         -2.86060        1.67530        1.20420
H         -4.53670        2.23720        1.14320
H         -4.14790        0.74000        1.98320
H         -4.65710        2.37140       -1.36540
H         -2.91990        2.04390       -1.33370
H         -3.98430        1.06210       -2.35760
H         -3.55880       -1.14680        1.63230
P          0.83910        3.24090        0.08800
O          1.13480        4.53820        0.80510
O         -0.79150        2.98910        0.21210
O          1.29990        3.04980       -1.34310
H         -0.98660        2.02990        0.19890
52
TS3a-CMD-a   SCF Done:  E(RM06) =  -1750.3107413
N         -1.54770       -0.32130        0.67490
C         -1.48080       -0.69410        2.04060
O         -1.87390       -1.78940        2.42240
C         -0.92100        0.35510        2.96160
H         -0.42340       -0.13070        3.80310
H         -0.23180        1.03180        2.45510
H         -1.76780        0.93930        3.34430
C         -2.60920       -0.93440       -0.17010
C         -2.08160       -1.20880       -1.59210
O         -0.83600       -0.91990       -1.85880
O         -2.82720       -1.69690       -2.44840
H         -1.42070        0.70760        0.51570
Pd         0.38040       -0.68180       -0.26280
C          2.19050       -0.69130       -1.54500
H          2.30680       -0.19160       -2.51910
C          3.53980       -0.84180       -0.82310
C          4.51390       -1.55460       -1.78400
H          4.64000       -0.97520       -2.70660
H          5.50200       -1.67560       -1.32270
H          4.14190       -2.55000       -2.05760
C          4.12270        0.52690       -0.43290
H          3.45750        1.06580        0.24750
H          5.09570        0.40320        0.05840
H          4.26490        1.15420       -1.32070
C          3.38560       -1.72850        0.43630
H          4.37330       -2.02800        0.79920
H          2.83870       -2.64340        0.16900
C          2.67030       -1.06830        1.60820
O          3.21110       -1.02830        2.72610
O          1.48680       -0.55430        1.42960
H          1.79780       -1.68050       -1.81740
H          1.57470        0.46300       -1.22260
P          0.63220        2.63060       -0.11550
O          1.44300        2.55340        1.17220
O          1.30190        1.88700       -1.33330
O          0.70000        4.24470       -0.56180
O         -0.87180        2.30050        0.01940
H          0.08030        4.39140       -1.29680
H         -2.81580       -1.91140        0.27510
C         -3.94210       -0.09480       -0.16660
C         -4.19790        0.48580        1.23830
C         -3.86550        1.06670       -1.17570
C         -5.11950       -1.02420       -0.51790
H         -4.18540       -0.29440        2.00760
H         -3.46620        1.25530        1.50620
H         -5.18660        0.95840        1.25810
H         -3.80200        0.69790       -2.20440
H         -4.76560        1.68800       -1.09710
H         -2.99570        1.70260       -0.98310
H         -6.05330       -0.44950       -0.53830
H         -4.98130       -1.49350       -1.49360
H         -5.22760       -1.81710        0.23310
52
TS3a-CMD   SCF Done:  E(RM06) =  -1750.315774
N         -3.43120       -1.23990        0.92450
C         -2.77880       -2.29620        1.48150
O         -2.75190       -2.44000        2.71520
C         -2.09770       -3.29020        0.56780
H         -2.54220       -3.34760       -0.42900
H         -1.04500       -3.00140        0.45660
H         -2.13190       -4.27390        1.04190
C         -3.32950       -0.79530       -0.46610
H         -3.76530       -1.56070       -1.11580
C         -1.86120       -0.62590       -0.91180
O         -1.05480       -0.26600        0.02700
O         -1.55650       -0.83580       -2.09720
C         -4.14620        0.52250       -0.69630
C         -5.60030        0.30240       -0.23420
C         -3.52860        1.71280        0.06270
C         -4.16320        0.84850       -2.20190
H         -6.04440       -0.56780       -0.73280
H         -5.67960        0.15070        0.84740
H         -6.20420        1.18200       -0.48600
H         -2.52240        1.94310       -0.29950
H         -4.15170        2.60310       -0.08140
H         -3.46120        1.53320        1.14200
H         -4.78950        1.73060       -2.37810
H         -3.16150        1.06450       -2.58300
H         -4.57680        0.01660       -2.78450
H         -3.72490       -0.55260        1.60940
Pd         0.93610        0.13450       -0.42120
C          3.05910        0.64800       -0.72510
C          4.05500       -0.43090       -0.26730
C          5.43090       -0.11410       -0.89070
H          5.78610        0.87060       -0.56310
H          6.18050       -0.85920       -0.59550
H          5.37360       -0.10510       -1.98640
C          4.18670       -0.43680        1.26600
H          3.22800       -0.66330        1.74580
H          4.91840       -1.18610        1.59250
H          4.51630        0.54360        1.62940
C          3.63050       -1.82970       -0.77650
H          4.46240       -2.52990       -0.65480
H          3.41180       -1.76320       -1.85160
C          2.42410       -2.47560       -0.10630
O          2.50420       -3.64130        0.31840
O          1.30340       -1.81770       -0.02130
P          0.67200        2.78240        0.75220
O          0.40660        2.11720       -0.66190
O          2.02460        2.18140        1.28730
O         -0.54630        2.20250        1.71090
O          0.58080        4.28810        0.76170
H         -0.88510        1.36290        1.33680
H          2.38050        1.24850        0.32060
H          3.53130        1.64310       -0.70230
H          2.80990        0.53150       -1.78930
54
TS3a-a   SCF Done:  E(RM06) =  -1497.917617
N          1.88840        0.63810       -0.93060
C          1.70210        0.30340       -2.31830
O          2.29020       -0.64810       -2.79700
C          0.79190        1.22480       -3.08150
H          0.11210        1.77410       -2.42770
H          1.42570        1.94280       -3.61770
H          0.22440        0.64820       -3.81380
C          3.18490        0.18900       -0.32480
H          3.95590        0.29310       -1.09210
C          3.07560       -1.30270        0.03280
O          1.88180       -1.76310        0.30500
O          4.09020       -2.00030        0.09760
C          3.61260        1.06250        0.90720
C          5.10830        0.79290        1.16480
C          3.44070        2.55930        0.57900
C          2.81760        0.72510        2.18120
H          5.29390       -0.26460        1.36730
H          5.71640        1.08810        0.30160
H          5.44220        1.37400        2.03160
H          3.94080        3.15960        1.34650
H          3.88340        2.81450       -0.39120
H          2.38740        2.87420        0.57470
H          3.12360        1.39430        2.99320
H          1.73760        0.83900        2.03050
H          2.99460       -0.30530        2.50770
H          1.69760        1.62690       -0.77230
Pd         0.36350       -0.44610        0.05020
C         -4.76190       -0.51880       -0.51610
H         -5.56080       -0.98620        0.07220
H         -5.12090       -0.40770       -1.54640
C         -4.39110        0.84750        0.08880
C         -5.64450        1.73930        0.13140
H         -6.42180        1.28190        0.75550
H         -5.41410        2.72740        0.54990
H         -6.06050        1.88510       -0.87290
C         -3.86140        0.64900        1.52010
H         -2.95550        0.03540        1.53730
H         -3.63870        1.61720        1.99220
H         -4.61750        0.15350        2.14110
C         -3.33250        1.57520       -0.79620
H         -3.09510        2.54310       -0.33960
H         -3.76710        1.76050       -1.78400
C         -2.06620        0.75920       -0.99880
O         -1.10730        0.98940       -0.13030
O         -1.98990       -0.07970       -1.90280
Na        -0.76260        2.78380        1.88580
H         -3.90880       -1.20370       -0.53310
C         -1.56990       -2.50030        0.65840
C         -2.60020       -3.13920        1.57350
H         -3.48830       -2.49670        1.60210
H         -2.88860       -4.12090        1.19140
H         -2.21880       -3.22930        2.59450
O         -0.92580       -1.50970        1.21640
O         -1.41000       -2.88670       -0.50720
52
TS3a-1-CMD-a   SCF Done:  E(RM06) =  -1750.310741
N         -1.54770       -0.32130        0.67490
C         -1.48080       -0.69410        2.04060
O         -1.87390       -1.78940        2.42240
C         -0.92100        0.35510        2.96160
H         -0.42340       -0.13070        3.80310
H         -0.23180        1.03180        2.45510
H         -1.76780        0.93930        3.34430
C         -2.60920       -0.93440       -0.17010
C         -2.08160       -1.20880       -1.59210
O         -0.83600       -0.91990       -1.85880
O         -2.82720       -1.69690       -2.44840
H         -1.42070        0.70760        0.51570
Pd         0.38040       -0.68180       -0.26280
C          2.19050       -0.69130       -1.54500
H          2.30680       -0.19160       -2.51910
C          3.53980       -0.84180       -0.82310
C          4.51390       -1.55460       -1.78400
H          4.64000       -0.97520       -2.70660
H          5.50200       -1.67560       -1.32270
H          4.14190       -2.55000       -2.05760
C          4.12270        0.52690       -0.43290
H          3.45750        1.06580        0.24750
H          5.09570        0.40320        0.05840
H          4.26490        1.15420       -1.32070
C          3.38560       -1.72850        0.43630
H          4.37330       -2.02800        0.79920
H          2.83870       -2.64340        0.16900
C          2.67030       -1.06830        1.60820
O          3.21110       -1.02830        2.72610
O          1.48680       -0.55430        1.42960
H          1.79780       -1.68050       -1.81740
H          1.57470        0.46300       -1.22260
P          0.63220        2.63060       -0.11550
O          1.44300        2.55340        1.17220
O          1.30190        1.88700       -1.33330
O          0.70000        4.24470       -0.56180
O         -0.87180        2.30050        0.01940
H          0.08030        4.39140       -1.29680
H         -2.81580       -1.91140        0.27510
C         -3.94210       -0.09480       -0.16660
C         -4.19790        0.48580        1.23830
C         -3.86550        1.06670       -1.17570
C         -5.11950       -1.02420       -0.51790
H         -4.18540       -0.29440        2.00760
H         -3.46620        1.25530        1.50620
H         -5.18660        0.95840        1.25810
H         -3.80200        0.69790       -2.20440
H         -4.76560        1.68800       -1.09710
H         -2.99570        1.70260       -0.98310
H         -6.05330       -0.44950       -0.53830
H         -4.98130       -1.49350       -1.49360
H         -5.22760       -1.81710        0.23310
53
TS3a-1-CMD   SCF Done:  E(RM06) =  -1335.663383
N         -3.60040       -1.25770        0.60240
C         -3.59400       -2.59260        0.33830
O         -3.60580       -3.42390        1.26010
C         -3.61220       -3.01500       -1.11560
H         -2.71250       -2.67170       -1.63860
H         -3.65960       -4.10410       -1.16140
H         -4.47740       -2.59040       -1.63710
C         -3.30260       -0.20510       -0.36700
H         -3.91210       -0.37540       -1.25800
C         -1.82880       -0.24130       -0.82560
O         -0.98080       -0.52480        0.10440
O         -1.56050        0.01950       -2.01210
C         -3.69450        1.20690        0.18770
C         -5.19740        1.19910        0.52410
C         -2.88660        1.58690        1.44460
C         -3.43310        2.26560       -0.90120
H         -5.79620        0.93060       -0.35490
H         -5.43210        0.48960        1.32420
H         -5.51190        2.19540        0.85650
H         -1.81480        1.63170        1.23320
H         -3.20720        2.57450        1.79700
H         -3.04130        0.88480        2.27280
H         -3.81050        3.23830       -0.56440
H         -2.36560        2.37510       -1.11190
H         -3.94260        2.01000       -1.83770
H         -3.43910       -1.03850        1.57930
Pd         0.99590        0.08750       -0.23020
C          3.06210        0.66510       -0.68340
C          4.14320       -0.22830       -0.05350
C          5.50210        0.15290       -0.67980
H          5.74610        1.20080       -0.46670
H          6.30980       -0.47090       -0.27730
H          5.48370        0.02420       -1.76910
C          4.21630       -0.01620        1.46900
H          3.27180       -0.28970        1.95340
H          5.01530       -0.62460        1.91000
H          4.42080        1.03540        1.70390
C          3.88660       -1.71580       -0.38090
H          4.76480       -2.30880       -0.10830
H          3.74820       -1.81910       -1.46660
C          2.69140       -2.38150        0.28680
O          2.82470       -3.50130        0.80910
O          1.52430       -1.80200        0.26370
H          2.32720        1.45420        0.27440
C          0.84350        2.86070        0.26050
C          0.19600        4.20230        0.45430
H          0.90900        4.92760        0.84900
H         -0.22900        4.55260       -0.48950
H         -0.62720        4.08040        1.16860
O          1.93680        2.58780        0.86290
O          0.25390        2.01700       -0.49040
H          2.82560        0.34700       -1.70790
H          3.45700        1.68190       -0.83240
54
TS3a   SCF Done:  E(RM06) =  -1497.92083
N          1.74950       -0.66620        0.83480
C          1.33030       -0.60610        2.21080
O          1.80210        0.23900        2.94890
C          0.28570       -1.60270        2.63260
H          0.58670       -2.02980        3.59350
H         -0.65850       -1.06900        2.78370
H          0.12760       -2.39870        1.90330
C          3.05630        0.00300        0.53360
H          3.71650       -0.15760        1.38930
C          2.82060        1.52150        0.43000
O          1.62800        1.92550        0.06810
O          3.74250        2.30520        0.66090
C          3.75630       -0.61120       -0.72400
C          3.96290       -2.12340       -0.49930
C          2.95720       -0.38830       -2.01960
C          5.14400        0.04450       -0.86870
H          4.46520       -2.32100        0.45470
H          3.02300       -2.69180       -0.51520
H          4.58610       -2.53010       -1.30310
H          2.80660        0.67760       -2.22180
H          3.50330       -0.82050       -2.86580
H          1.96960       -0.86390       -1.97920
H          5.68670       -0.43480       -1.69090
H          5.06640        1.11200       -1.08790
H          5.73690       -0.07350        0.04570
H          1.68230       -1.61470        0.46580
Pd         0.26180        0.46190       -0.17150
C         -3.96810       -0.18700       -1.36230
H         -4.90850        0.11150       -1.84080
C         -4.18240       -0.40850        0.14640
C         -4.79480        0.85710        0.77270
H         -5.77220        1.07530        0.32470
H         -4.94050        0.72830        1.85260
H         -4.14600        1.72770        0.62420
C         -5.13980       -1.59340        0.35630
H         -4.72060       -2.51880       -0.05000
H         -5.34010       -1.75210        1.42330
H         -6.09820       -1.40340       -0.14270
C         -2.81960       -0.66710        0.86500
H         -3.01750       -1.07320        1.86350
H         -2.28780        0.27850        0.98270
C         -1.93610       -1.64830        0.12150
O         -2.22720       -2.86140        0.06340
O         -0.88200       -1.20610       -0.50930
H         -3.22210        0.58940       -1.55330
H         -3.62540       -1.10710       -1.85260
C         -1.63150        2.59390       -0.53610
C         -2.50780        3.49290       -1.38870
H         -2.68050        4.44250       -0.87670
H         -2.06490        3.66790       -2.37240
H         -3.47510        2.99650       -1.53410
O         -1.59910        2.71510        0.69880
O         -0.98310        1.68920       -1.21800
Na        -0.01260       -3.60390       -1.77250
66
TS3a-HFIP    SCF Done:  E(RM06) =  -2287.6854831
N          0.43660       -1.48561        0.87137
C          0.73559       -1.15730        2.23878
O          1.31988       -1.96220        2.94052
C          0.30020        0.20669        2.70220
H         -0.25978        0.08610        3.63471
H          1.19256        0.80123        2.92200
H         -0.31122        0.73815        1.97077
C          0.40811       -2.94834        0.54502
H          0.00527       -3.47466        1.41401
C          1.85480       -3.44408        0.35888
O          2.75529       -2.56658       -0.00720
O          2.12307       -4.63314        0.53872
C         -0.53142       -3.25373       -0.66914
C         -1.95398       -2.77064       -0.32881
C         -0.05781       -2.58669       -1.97291
C         -0.58001       -4.77960       -0.87861
H         -2.33353       -3.25587        0.57791
H         -2.01115       -1.68836       -0.17159
H         -2.63450       -3.00800       -1.15274
H          0.95889       -2.89677       -2.23764
H         -0.72417       -2.87698       -2.79343
H         -0.06789       -1.49144       -1.90825
H         -1.32743       -5.01417       -1.64480
H          0.38364       -5.17345       -1.21084
H         -0.86204       -5.30039        0.04341
H         -0.38126       -0.97434        0.54138
Pd         2.07352       -0.67552       -0.19745
C          3.41801        3.40931       -1.30765
H          4.11259        4.12068       -1.77043
C          3.35705        3.63367        0.21430
C          4.77638        3.55660        0.80507
H          5.41547        4.34033        0.37965
H          4.75561        3.69319        1.89376
H          5.23997        2.58511        0.59904
C          2.76145        5.02191        0.50153
H          1.73634        5.09823        0.12672
H          2.74389        5.22530        1.57968
H          3.36239        5.80360        0.02021
C          2.50810        2.51865        0.90217
H          2.26046        2.84032        1.92029
H          3.10134        1.60521        0.97268
C          1.21010        2.21923        0.17548
O          0.27506        3.04549        0.17194
O          1.09189        1.09986       -0.48410
H          3.74816        2.39588       -1.55222
H          2.43387        3.55971       -1.76923
C          4.81718        0.01892       -0.69519
C          5.97674        0.40710       -1.59411
H          6.91482        0.03710       -1.17293
H          5.84394        0.03102       -2.61127
H          6.02749        1.50204       -1.63655
O          4.97491       -0.10516        0.53009
O          3.68049       -0.11462       -1.32205
Na        -1.83828        1.42014       -1.48124
C         -5.61091        0.53573       -0.68355
H         -6.63575        0.20808       -0.88641
C         -4.97594       -0.51013        0.24225
C         -5.69852        1.92019       -0.03769
O         -4.84125        0.68160       -1.85436
H         -5.02924       -0.06464       -2.44904
F         -3.73417       -0.13970        0.64754
F         -5.71404       -0.72244        1.34020
F         -4.85004       -1.67514       -0.42071
F         -6.37512        1.87181        1.12031
F         -6.32304        2.77424       -0.86211
F         -4.47040        2.43042        0.22272
54
TS2a-oxd   SCF Done:  E(RM06) =  -1336.063757
N          0.87770       -0.95640        0.59240
C          2.37360       -1.12810        0.52690
C          3.03770        0.25530        0.51920
O          2.30870        1.27840        0.10680
O          4.19840        0.40990        0.87560
Pd         0.39670        0.88990       -0.29560
C         -0.15740        3.55010       -0.09420
O          0.11800        2.73050       -1.08430
C         -1.96260       -0.80300       -1.16490
C         -3.46960       -0.83760       -1.29300
O         -1.48930        0.44190       -1.07950
O         -1.25620       -1.80890       -1.14220
H         -3.80990        0.10000       -1.74100
C         -0.35430        4.98460       -0.52080
H         -1.08110        5.04020       -1.33680
H         -0.69430        5.58160        0.32750
H          0.59670        5.38260       -0.89180
O         -0.23240        3.17670        1.08590
C         -4.19570       -1.04850        0.07090
C         -3.86940       -2.43810        0.64340
C         -3.78840        0.04470        1.07500
C         -5.70610       -0.95080       -0.20680
H         -4.16640       -3.22940       -0.05580
H         -2.80140       -2.54870        0.85010
H         -4.41290       -2.59530        1.58280
H         -3.95950        1.04590        0.66140
H         -4.38000       -0.04860        1.99340
H         -2.73190       -0.03260        1.35410
H         -6.27470       -1.12050        0.71540
H         -5.97500        0.04000       -0.59280
H         -6.02310       -1.70040       -0.94210
H         -3.71850       -1.66360       -1.96720
H          0.36110       -1.64010        0.02450
C          2.80130       -2.04100       -0.67200
C          2.39280       -1.45190       -2.03250
C          4.33260       -2.21020       -0.63040
C          2.15540       -3.42920       -0.48800
H          1.30540       -1.43880       -2.16190
H          2.77240       -0.43250       -2.16390
H          2.80720       -2.07220       -2.83480
H          4.66960       -2.56420        0.35060
H          4.62850       -2.95190       -1.38010
H          4.85340       -1.27570       -0.85340
H          2.51020       -4.10030       -1.27750
H          2.42680       -3.86670        0.47970
H          1.06230       -3.40320       -0.55970
H          2.69800       -1.63610        1.43770
C          0.25730       -0.92910        1.91870
C          0.92870       -0.09110        2.96570
H          1.90980       -0.50470        3.22340
H          1.08270        0.92930        2.59840
H          0.29730       -0.07700        3.85450
O         -0.77260       -1.54810        2.07520
H          0.00080        0.24100       -1.64760
54
TS2a-meta   SCF Done:  E(RM06) =  -1336.121082
N         -1.33180       -1.19310        0.19950
C         -2.73600       -0.91500       -0.28420
C         -2.66630        0.10130       -1.42890
O         -1.59390        0.86620       -1.48130
O         -3.56930        0.20020       -2.25290
Pd        -0.19560        0.53010       -0.11330
C          2.26060       -0.47360        1.53120
O          1.42760        0.55740        1.28330
C          0.86340        3.43500       -0.12190
C          1.89430        4.17450        0.68810
O          1.19520        2.14460       -0.36790
O         -0.16920        3.91450       -0.55380
H          2.86880        4.11210        0.19290
C          3.67670       -0.30590        1.03260
H          4.34850       -0.70630        1.79870
H          3.89380        0.75860        0.89920
O          1.85760       -1.46560        2.11960
H          1.60060        5.21760        0.81190
H          1.68780        1.51270        0.52060
H         -1.30530       -1.37040        1.20720
C         -3.66340       -0.47020        0.89820
C         -3.16680        0.81950        1.57570
C         -5.08290       -0.23960        0.34530
C         -3.72730       -1.61520        1.92940
H         -2.18540        0.68770        2.04630
H         -3.09590        1.64720        0.86120
H         -3.87170        1.11070        2.36210
H         -5.44730       -1.11780       -0.19990
H         -5.76490       -0.05080        1.18140
H         -5.12310        0.62080       -0.32720
H         -4.43250       -1.34950        2.72400
H         -4.07030       -2.54670        1.46450
H         -2.76340       -1.81090        2.41470
H         -3.15350       -1.84090       -0.68690
C         -0.58940       -2.27970       -0.43520
C         -0.70830       -2.41730       -1.92430
H          0.09090       -3.07210       -2.27390
H         -1.67460       -2.87420       -2.17110
H         -0.65300       -1.45050       -2.42980
O          0.07950       -2.99800        0.27790
C          3.94520       -1.05620       -0.31150
C          3.80010       -2.57600       -0.12590
C          2.97730       -0.57890       -1.40750
C          5.38920       -0.72640       -0.72830
H          4.46590       -2.94360        0.66420
H          2.77510       -2.85560        0.13590
H          4.06230       -3.09300       -1.05700
H          3.01570        0.50920       -1.53150
H          3.23530       -1.04030       -2.36810
H          1.94070       -0.85510       -1.17870
H          5.64440       -1.24180       -1.66200
H          5.51890        0.35070       -0.89040
H          6.10500       -1.04410        0.03970
H          1.99100        3.69430        1.66910
54
TS2a-CMD   SCF Done:  E(RM06) =  -1336.149363
N         -1.83670       -1.07540        0.17550
C         -3.16150       -0.47900       -0.23270
C         -2.93700        0.52530       -1.36600
O         -1.75640        1.10400       -1.43170
O         -3.83540        0.80040       -2.15710
Pd        -0.34520        0.37450       -0.23280
C          1.63090        2.52900        0.18730
O          0.85080        2.00320       -0.68530
C          2.14760       -1.17280        0.54670
C          3.54570       -0.99110        1.09190
O          1.20860       -0.31160        1.04610
O          1.81890       -2.03080       -0.24910
H          3.54600       -0.21390        1.86130
C          2.23720        3.85530       -0.18650
H          1.44190        4.57140       -0.41570
H          2.86420        4.23390        0.62210
H          2.83980        3.72580       -1.09210
O          1.92480        2.00060        1.30390
C          4.62220       -0.65300        0.01500
C          4.76250       -1.78310       -1.01860
C          4.27060        0.66430       -0.69830
C          5.95790       -0.48600        0.76200
H          4.94950       -2.74660       -0.52880
H          3.86460       -1.88490       -1.63420
H          5.60730       -1.57240       -1.68530
H          4.22170        1.49530        0.01310
H          5.03350        0.90420       -1.44820
H          3.30560        0.59910       -1.21610
H          6.75640       -0.22080        0.05890
H          5.89510        0.30740        1.51670
H          6.24770       -1.41520        1.26770
H          3.81290       -1.94010        1.57270
H         -1.78420       -1.22130        1.18400
C         -3.91830        0.12640        0.99610
C         -3.13220        1.27410        1.65480
C         -5.28360        0.65630        0.51610
C         -4.17610       -0.99420        2.02550
H         -2.17030        0.93980        2.06120
H         -2.93750        2.08520        0.94460
H         -3.71500        1.68480        2.48680
H         -5.85430       -0.12360       -0.00100
H         -5.86560        0.98560        1.38390
H         -5.17600        1.50590       -0.16270
H         -4.80910       -0.60810        2.83180
H         -4.69210       -1.84400        1.56380
H         -3.25880       -1.36610        2.49870
H         -3.77590       -1.28660       -0.63720
C         -1.48240       -2.29190       -0.52780
C         -0.86110       -3.35580        0.32640
H         -0.30610       -4.05500       -0.29950
H         -0.20980       -2.93290        1.09350
H         -1.68090       -3.89030        0.82550
O         -1.75340       -2.39730       -1.70650
H          1.59230        0.69480        1.30330
60
TS2a-anion   SCF Done:  E(RM06) =  -1979.397005
N          3.13800       -2.00950        0.47810
C          3.54550       -0.62220        0.66210
C          2.32150        0.31920        0.75750
O          1.43950        0.11000       -0.17900
O          2.27550        1.17910        1.63780
Pd        -0.35940        1.04210       -0.36030
C          1.16950        3.44040       -0.03530
O          1.80110        3.10660       -1.04940
C         -3.29460        1.39440        0.38270
C         -3.79270        0.09790        0.98240
O         -2.53010        1.28060       -0.72640
O         -3.57430        2.49820        0.83080
H         -3.00260       -0.65620        0.91630
C          1.57860        4.64380        0.79110
H          2.14900        5.34740        0.18020
H          0.71090        5.14000        1.23330
H          2.21810        4.28650        1.60750
O          0.13880        2.80570        0.45340
C         -5.08930       -0.45690        0.31690
C         -6.23540        0.55650        0.47320
C         -4.86880       -0.76630       -1.17450
C         -5.44560       -1.76170        1.05080
H         -6.41580        0.78920        1.52990
H         -6.01320        1.49710       -0.04400
H         -7.16390        0.15250        0.05160
H         -4.04570       -1.47540       -1.31880
H         -5.77520       -1.21160       -1.60240
H         -4.64190        0.13970       -1.74770
H         -6.36250       -2.19850        0.63610
H         -4.64090       -2.49970        0.94750
H         -5.60940       -1.58360        2.12080
H         -3.99690        0.29120        2.03990
H          3.22440       -2.42920       -0.43790
C          4.56270       -0.15280       -0.42290
C          5.81120       -1.05240       -0.34210
C          3.97880       -0.20870       -1.84830
C          4.97130        1.30060       -0.11040
H          6.23910       -1.04400        0.66770
H          5.58530       -2.09130       -0.60640
H          6.57730       -0.69200       -1.03850
H          3.14230        0.48550       -1.96460
H          4.75610        0.07050       -2.56940
H          3.62750       -1.21100       -2.12240
H          5.76160        1.61790       -0.80050
H          4.13110        1.99360       -0.22500
H          5.35530        1.39450        0.91240
H          4.03590       -0.54710        1.63630
C          2.37660       -2.63890        1.40930
C          1.89620       -4.03170        1.07410
H          0.80270       -4.02110        1.10410
H          2.22490       -4.38230        0.09290
H          2.25160       -4.72130        1.84680
O          2.10270       -2.10250        2.49390
P         -0.98990       -2.11600       -0.77800
O         -1.85640       -3.06410       -1.57460
O          0.55720       -2.28370       -1.30950
O         -1.26090       -0.57820       -1.31160
O         -1.03100       -2.14450        0.73750
H         -2.21170        0.15420       -1.04710
H          1.09140       -1.54930       -0.92600
60
TS2a-3-oxd   SCF Done:  E(RM06) =  -1979.35631
O          1.42280        2.11690       -0.45320
Pd         0.69160        0.28370       -0.90020
C          2.58580       -0.51480       -0.24730
C          2.35260       -0.81270        1.25780
C          2.13430        0.45820        2.09690
H          1.16230        0.90750        1.87880
H          2.16010        0.20830        3.16520
H          2.89680        1.21680        1.89540
C          1.19630       -1.79820        1.50850
H          1.26570       -2.67440        0.85700
H          1.21440       -2.13720        2.55100
H          0.23230       -1.31780        1.32740
C          3.66270       -1.54710        1.72680
H          3.76590       -2.48570        1.17640
H          3.55020       -1.78130        2.79160
C          4.94090       -0.76610        1.51360
O          5.67000       -0.89980        0.54700
O          5.27820        0.14960        2.45760
H          2.01460       -0.01990       -1.64470
H          3.37090        0.23160       -0.37540
H          2.83970       -1.43350       -0.77790
N         -2.69020       -1.53440        1.11190
C         -2.44590       -2.74210        0.52690
O         -1.64510       -3.54110        1.03980
C         -3.21700       -3.07890       -0.73000
H         -2.98740       -4.10490       -1.01890
H         -4.29590       -2.97770       -0.56930
H         -2.93390       -2.40000       -1.54080
C         -3.31720       -0.38300        0.45310
H         -4.13780       -0.75080       -0.16400
C         -2.29490        0.25090       -0.51540
O         -1.19520        0.63900        0.04830
O         -2.54650        0.31250       -1.72660
C         -3.93250        0.61870        1.47810
C         -5.16680       -0.04560        2.11540
C         -2.95110        1.02710        2.59380
C         -4.37160        1.87760        0.70700
H         -5.92190       -0.28610        1.35690
H         -4.89780       -0.97290        2.63320
H         -5.62650        0.62820        2.84820
H         -2.04310        1.48480        2.19460
H         -3.43690        1.75570        3.25340
H         -2.66130        0.17370        3.21850
H         -4.93460        2.54590        1.36860
H         -3.50990        2.43700        0.32570
H         -5.01420        1.62030       -0.14350
H         -2.02070       -1.30720        1.84010
P          0.45880        3.34300       -0.84490
O          1.21430        4.64500       -0.64630
O         -0.70130        3.30930        0.34550
O         -0.21920        3.08020       -2.18590
H         -1.07620        2.39990        0.34580
C          0.53220       -2.34440       -2.20440
C         -0.11680       -3.71570       -2.29440
H          0.55040       -4.41710       -2.80060
H         -0.37740       -4.08230       -1.29810
H         -1.04440       -3.63040       -2.87200
O          1.48640       -2.03210       -2.93370
O         -0.03060       -1.57480       -1.31930
H          4.61690        0.17350        3.17280
60
TS2a-3-meta   SCF Done:  E(RM06) =  -1979.356645
O          1.34790        1.87950        0.54000
Pd         0.50210        0.00840        0.15680
C          2.68600       -0.28180       -0.20780
C          3.52530       -0.79840        0.97430
C          3.87690        0.35440        1.93190
H          2.96810        0.75390        2.39360
H          4.54170        0.01000        2.73460
H          4.37060        1.18050        1.40770
C          2.76990       -1.88860        1.75400
H          2.46700       -2.71000        1.09500
H          3.39660       -2.29860        2.55570
H          1.86360       -1.47370        2.20850
C          4.83010       -1.47120        0.42490
H          4.55080       -2.28090       -0.25480
H          5.38860       -1.90140        1.26480
C          5.72540       -0.53170       -0.34850
O          5.67120       -0.36640       -1.55450
O          6.63230        0.19330        0.35990
H          2.11130        0.95060        0.09060
N         -3.79510       -1.18610        0.83610
C         -3.52880       -2.48720        0.51480
O         -3.17940       -3.29560        1.38920
C         -3.71520       -2.90560       -0.92760
H         -3.58710       -3.98620       -0.99780
H         -4.71050       -2.63180       -1.29420
H         -2.97740       -2.41080       -1.56870
C         -3.79100       -0.08320       -0.13230
H         -4.29920       -0.42540       -1.03450
C         -2.33430        0.20910       -0.54080
O         -1.53660        0.44220        0.46190
O         -2.01010        0.17730       -1.73460
C         -4.56920        1.17070        0.36930
C         -6.05650        0.79470        0.49940
C         -4.06010        1.70170        1.72220
C         -4.41620        2.27710       -0.69300
H         -6.46170        0.44740       -0.45900
H         -6.20550        0.00080        1.23900
H         -6.64110        1.66600        0.81760
H         -3.01420        2.01370        1.66800
H         -4.65860        2.57160        2.01740
H         -4.15650        0.95790        2.52230
H         -5.04680        3.13480       -0.43210
H         -3.38300        2.63570       -0.76270
H         -4.71980        1.92210       -1.68520
H         -3.47250       -0.94080        1.76700
P          0.78480        3.05170       -0.48490
O          1.46650        4.35360       -0.13350
O         -0.77050        3.16760        0.05640
O          0.82890        2.53070       -1.90590
H         -1.14930        2.26870        0.17890
C          0.01280       -2.59090       -1.10260
C         -0.40730       -4.04970       -0.99320
H          0.47860       -4.64680       -0.74240
H         -1.15010       -4.19130       -0.20480
H         -0.79820       -4.40210       -1.95100
O          0.41260       -2.11900       -2.17910
O         -0.05610       -1.94970        0.02520
H          6.57600       -0.01240        1.31030
H          3.27750        0.39620       -0.84780
H          2.39950       -1.08210       -0.89620
60
TS2a-3-CMD-c   SCF Done:  E(RM06) =  -1979.350676
Pd        -0.44130        0.18520       -0.56930
C          1.59130        0.17830        0.45660
C          2.09540       -0.06600        1.90580
C          2.61380        1.23320        2.55160
H          1.79050        1.92010        2.76020
H          3.12420        1.01290        3.49670
H          3.32190        1.75280        1.89650
C          0.98800       -0.64660        2.79800
H          0.67270       -1.63840        2.45660
H          1.33610       -0.75570        3.83240
H          0.11760        0.01730        2.80340
C          3.25170       -1.12430        1.86590
H          2.89220       -2.02750        1.36450
H          3.54040       -1.37570        2.89130
C          4.46840       -0.64570        1.11750
O          4.62610       -0.69490       -0.09060
O          5.40530       -0.11150        1.94220
H          0.79580        1.32170        0.67390
C          2.01110       -1.45720       -2.59050
C          2.73260       -0.20120       -3.09080
H          2.61530       -0.10320       -4.17630
H          2.26350        0.67820       -2.63460
H          3.79570       -0.21170       -2.83600
O          0.79160       -1.58520       -2.92160
O          2.66030       -2.26500       -1.86040
H          1.55900       -0.79400       -0.04760
H          2.32260        0.75280       -0.12320
P          0.04180        3.08500       -0.57940
O          0.22150        1.86180       -1.56450
O          0.43790        2.55910        0.85680
O         -1.58470        3.37350       -0.55720
O          0.72510        4.35570       -1.00910
H         -2.06080        2.54830       -0.77220
H          6.13830        0.21630        1.38320
N         -1.42750       -1.46320        0.36170
C         -1.08390       -2.63460       -0.40940
O         -1.80220       -2.96890       -1.33440
C          0.15880       -3.37220       -0.00840
H          0.95580       -3.13680       -0.72760
H          0.50290       -3.12370        0.99710
H         -0.05070       -4.44370       -0.07560
C         -2.89590       -1.13760        0.35680
C         -3.23830       -0.35550       -0.92280
O         -2.27430        0.31000       -1.49730
O         -4.39510       -0.36430       -1.35520
H         -1.04940       -1.52080        1.30470
H         -3.43660       -2.08550        0.29620
C         -3.35560       -0.43050        1.67510
C         -4.89430       -0.32960        1.65620
C         -2.95580       -1.30500        2.88270
C         -2.76530        0.98040        1.83350
H         -5.24870        0.31500        0.84870
H         -5.35710       -1.31590        1.53240
H         -5.24020        0.09120        2.60700
H         -1.87350       -1.33490        3.05330
H         -3.40360       -0.89440        3.79420
H         -3.31330       -2.33460        2.76220
H         -3.12010        1.42280        2.77170
H         -1.67180        0.97810        1.85950
H         -3.07690        1.63950        1.01670
60
TS2a-3-CMD-b   SCF Done:  E(RM06) =  -1979.342608
N         -3.07130        1.39690       -1.26600
C         -2.08550        2.33540       -1.21590
O         -1.28790        2.46650       -2.17140
C         -1.98230        3.21130        0.00400
H         -1.39080        2.71940        0.78740
H         -1.46640        4.13180       -0.27720
H         -2.96330        3.44720        0.42570
C         -3.44070        0.64040       -0.05440
H         -3.86140        1.33330        0.67850
C         -2.16250        0.02670        0.57650
O         -1.21030       -0.11770       -0.29530
O         -2.11860       -0.25730        1.77510
C         -4.51790       -0.44600       -0.36870
C         -5.68300        0.20450       -1.13680
C         -3.92410       -1.59900       -1.20270
C         -5.05670       -1.01350        0.95750
H         -6.08700        1.06280       -0.58650
H         -5.37820        0.55080       -2.12960
H         -6.49150       -0.52380       -1.27100
H         -3.15190       -2.14390       -0.64870
H         -4.71470       -2.31300       -1.46040
H         -3.48120       -1.25020       -2.14360
H         -5.83400       -1.75850        0.75140
H         -4.26840       -1.49600        1.54110
H         -5.50020       -0.22190        1.57350
H         -2.94130        0.79800       -2.07750
Pd         0.78320       -0.26680        0.13700
C          2.97890       -0.43000        0.41260
C          3.88290        0.42320       -0.50240
C          5.28650        0.47380        0.13530
H          5.70150       -0.53700        0.22380
H          5.97600        1.07170       -0.47370
H          5.24520        0.91350        1.13910
C          3.98580       -0.17790       -1.91420
H          3.00300       -0.24220       -2.39580
H          4.63920        0.43070       -2.55060
H          4.39680       -1.19240       -1.86940
C          3.38250        1.89730       -0.58530
H          4.16780        2.51640       -1.02600
H          3.16640        2.26050        0.42500
C          2.16050        2.13110       -1.42680
O          2.12560        2.72440       -2.48610
O          1.00690        1.63950       -0.87870
H          2.36120       -1.40050       -0.32990
C          0.51270        1.56300        3.02340
C          0.70980        0.28530        3.84800
H          0.03800        0.26390        4.71200
H          0.46780       -0.57820        3.21620
H          1.74770        0.18240        4.18010
O         -0.64160        2.08210        3.02150
O          1.51700        1.99520        2.37610
H          2.73500        0.11740        1.33260
H          3.52340       -1.31100        0.78610
P          0.83390       -3.14620       -0.21820
O          0.52140       -2.10770        0.94790
O          2.10200       -2.59970       -0.96730
O         -0.45660       -3.00740       -1.24260
O          0.90230       -4.57780        0.24400
H         -0.85780       -2.12010       -1.15020
H          0.21720        1.90140       -1.43880
60
TS2a-3-CMD-a   SCF Done:  E(RM06) =  -1979.334931
N         -1.96220       -1.06020        0.73780
C         -2.00920       -2.48970        0.58610
O         -2.48850       -2.97780       -0.41910
C         -1.48770       -3.26640        1.76110
H         -1.19880       -4.26370        1.43000
H         -0.63770       -2.76850        2.23400
H         -2.29650       -3.34800        2.49910
C         -2.93520       -0.28090       -0.09440
C         -2.28660        0.08020       -1.43980
O         -0.97580        0.10240       -1.51480
O         -2.98530        0.33460       -2.41910
H         -1.98810       -0.80500        1.72530
Pd         0.00870       -0.38310        0.14090
C          1.98360        0.28370       -0.75100
H          2.09520        1.08990       -1.48900
C          3.31470        0.02480       -0.00720
C          4.36370       -0.35330       -1.07370
H          4.46900        0.45730       -1.80390
H          5.34340       -0.52180       -0.60940
H          4.06920       -1.26330       -1.60500
C          3.80430        1.26460        0.75950
H          3.10970        1.55780        1.55110
H          4.78400        1.06780        1.21160
H          3.89150        2.11840        0.08080
C          3.19840       -1.19570        0.95940
H          4.19700       -1.48090        1.29950
H          2.74130       -2.03970        0.43080
C          2.40670       -0.90600        2.19510
O          2.82460       -0.72230        3.31570
O          1.03990       -0.84950        1.97120
H          1.72910       -0.59920       -1.34980
H          1.27300        1.10200       -0.05540
P          0.85450        3.56960       -0.41390
O          2.15640        3.68530       -1.20630
O          0.88370        2.37480        0.61920
O         -0.24470        3.07800       -1.59260
O          0.29490        4.83460        0.23140
H         -1.14340        3.06970       -1.22360
H         -3.76650       -0.94510       -0.34140
C         -3.52810        0.92880        0.70350
C         -4.39780        0.36860        1.84780
C         -2.43680        1.84470        1.28130
C         -4.43020        1.75810       -0.22970
H         -5.21330       -0.25050        1.45600
H         -3.82330       -0.23810        2.55900
H         -4.83850        1.19630        2.41440
H         -1.74800        2.19020        0.50980
H         -2.90170        2.72390        1.74130
H         -1.83900        1.35280        2.05770
H         -4.96370        2.50910        0.36340
H         -3.84920        2.28130       -0.99450
H         -5.17170        1.13060       -0.73610
C          1.11910       -3.25010       -1.58240
C         -0.07650       -3.29780       -2.54000
H         -0.55480       -2.31010       -2.54410
H          0.24470       -3.52380       -3.56110
H         -0.82340       -4.02510       -2.21110
O          2.25050       -2.97610       -2.07770
O          0.88540       -3.44560       -0.34750
H          0.58460       -0.55140        2.78580
60
TS2a-3-CMD   SCF Done:  E(RM06) =  -1979.368794
N         -3.74760       -1.37830        0.72170
C         -3.18480       -2.61680        0.79930
O         -2.97570       -3.15010        1.90230
C         -2.85710       -3.32760       -0.49440
H         -1.92330       -2.93720       -0.91510
H         -2.71780       -4.38860       -0.27900
H         -3.64280       -3.20520       -1.24570
C         -3.66110       -0.50420       -0.45100
H         -4.10490       -1.02350       -1.30440
C         -2.19120       -0.20690       -0.82150
O         -1.41100       -0.10850        0.20000
O         -1.87570       -0.07860       -2.01580
C         -4.47100        0.81810       -0.24200
C         -5.91610        0.46390        0.15540
C         -3.83730        1.71410        0.84080
C         -4.50050        1.59740       -1.57080
H         -6.37700       -0.20000       -0.58630
H         -5.96480       -0.03140        1.13060
H         -6.52040        1.37680        0.21490
H         -2.82750        2.02480        0.55740
H         -4.44890        2.61380        0.97570
H         -3.77300        1.21360        1.81430
H         -5.11940        2.49500       -1.45760
H         -3.49950        1.91430       -1.87720
H         -4.92750        0.99070       -2.37840
H         -3.78010       -0.90980        1.62150
Pd         0.57910        0.33450       -0.12050
C          2.73880        0.73800       -0.62950
C          4.01870        0.33910        0.16360
C          5.00180        1.52550        0.15130
H          4.53510        2.40750        0.60250
H          5.91150        1.29040        0.71800
H          5.29570        1.78550       -0.87300
C          3.70150       -0.01560        1.62810
H          3.01700       -0.86170        1.70350
H          4.62010       -0.26600        2.17410
H          3.23060        0.84110        2.12240
C          4.75170       -0.86500       -0.53040
H          5.63850       -1.12680        0.05540
H          5.06160       -0.56200       -1.53500
C          3.87110       -2.08170       -0.62580
O          3.72160       -2.90830        0.26380
O          3.19150       -2.14050       -1.79260
H          2.18650        1.72200        0.21120
C          0.71390       -2.59420        0.17370
C          0.57150       -3.79310        1.09110
H          0.74120       -4.71960        0.53790
H          1.26330       -3.72350        1.93440
H         -0.45080       -3.79830        1.48990
O          0.60600       -2.72780       -1.06870
O          0.92290       -1.47910        0.78500
H          2.43050       -0.08490       -1.28300
H          2.94790        1.54480       -1.34660
P          0.56860        3.30140        0.24230
O          0.09020        2.21770       -0.79810
O          1.97690        2.85250        0.78320
O         -0.37270        3.12300        1.59040
O          0.45930        4.71100       -0.28640
H         -1.28210        3.41670        1.40450
H          2.38080       -2.69450       -1.66330
54
TS2a-2-oxd   SCF Done:  E(RM06) =  -1336.083684
Pd         0.17360        0.68260       -0.29380
C         -1.66140       -0.08260       -1.09960
C         -2.86030        0.22160       -0.17270
C         -2.57500        0.00830        1.32330
H         -1.82620        0.72390        1.67510
H         -3.49200        0.17120        1.90310
H         -2.21670       -0.99860        1.54440
C         -3.39620        1.64820       -0.38420
H         -3.52710        1.87300       -1.44850
H         -4.36700        1.76130        0.11180
H         -2.72130        2.38530        0.05010
C         -4.00590       -0.75000       -0.64830
H         -4.19320       -0.59420       -1.71420
H         -4.91520       -0.48720       -0.09630
C         -3.69850       -2.21780       -0.45530
O         -3.15860       -2.91950       -1.29480
O         -4.01440       -2.77210        0.73940
H         -0.00310        0.29510       -1.74290
H         -1.45790       -1.14900       -1.17900
H         -1.87100        0.30990       -2.09830
C         -0.49810        3.40780        0.10310
C         -0.61260        4.83870       -0.37960
H         -0.77620        5.50780        0.46720
H          0.30050        5.12640       -0.91080
H         -1.44770        4.92180       -1.08340
O         -0.60950        3.09360        1.29310
O         -0.29630        2.55560       -0.87630
H         -4.43580       -2.12040        1.32880
N          1.04730       -1.20550        0.15920
C          0.35000       -1.77030        1.30440
O          0.51730       -1.27030        2.39650
C         -0.47040       -2.98980        1.01810
H          0.22730       -3.82900        0.89030
H         -1.13210       -3.19920        1.85900
H         -1.04310       -2.90130        0.09260
C          2.51990       -0.97330        0.43660
C          2.71180        0.40430        1.09830
O          1.84740        1.33150        0.81000
O          3.68230        0.58040        1.84120
H          0.92150       -1.80290       -0.65850
H          2.82490       -1.72340        1.17050
C          3.39270       -1.20010       -0.84100
C          4.87370       -1.02730       -0.44760
C          3.19520       -2.64870       -1.33520
C          3.05670       -0.21620       -1.97460
H          5.10150        0.00470       -0.16960
H          5.14130       -1.67400        0.39580
H          5.50570       -1.29930       -1.30000
H          2.18280       -2.84200       -1.71260
H          3.88070       -2.84770       -2.16600
H          3.40620       -3.37130       -0.53830
H          3.75450       -0.36680       -2.80610
H          2.04430       -0.36880       -2.36570
H          3.14200        0.82400       -1.64290
54
TS2a-2-meta   SCF Done:  E(RM06) =  -1336.087322
O         -1.53140       -1.52280        0.41530
O         -1.91650       -1.73140       -1.81440
Pd         0.17690       -0.31950       -0.05530
C         -1.30510        1.11310        0.84970
C         -2.50830        1.84600        0.18620
C         -2.34540        3.36170        0.43340
H         -1.46090        3.74470       -0.08620
H         -3.21820        3.91200        0.06130
H         -2.23450        3.57850        1.50240
C         -2.56540        1.58900       -1.32680
H         -2.76050        0.53930       -1.55190
H         -3.35470        2.19380       -1.78940
H         -1.61170        1.85970       -1.79270
C         -3.85740        1.45430        0.87120
H         -4.66760        1.96940        0.34480
H         -3.84230        1.79890        1.90850
C         -4.18680       -0.01410        0.85110
O         -4.57910       -0.63390       -0.12580
O         -3.98270       -0.60740        2.04940
H         -1.60420       -0.32210        0.48620
H         -0.45950        1.80400        0.88100
H         -1.50280        0.85430        1.89930
C         -2.06500       -2.14390       -0.68000
C         -2.79210       -3.40300       -0.30280
H         -3.27130       -3.83150       -1.18420
H         -2.07080       -4.11680        0.11120
H         -3.53640       -3.19280        0.46910
H         -4.18770       -1.55930        1.95540
N          1.86460        0.94920       -0.32950
C          1.69460        1.48430       -1.65710
O          2.10550        0.86010       -2.61710
C          1.05970        2.84180       -1.72960
H          1.87220        3.58050       -1.74070
H          0.49600        2.93510       -2.65950
H          0.42030        3.05340       -0.87210
C          3.09120        0.09610       -0.15020
C          2.80290       -1.31480       -0.68710
O          1.56060       -1.70920       -0.67860
O          3.73430       -2.02430       -1.07800
H          1.80710        1.68930        0.37030
H          3.87890        0.52200       -0.77740
C          3.60280        0.12150        1.32780
C          4.90710       -0.69630        1.40350
C          3.92700        1.57780        1.72150
C          2.58140       -0.46600        2.31740
H          4.73220       -1.75720        1.20900
H          5.64730       -0.33490        0.68040
H          5.33550       -0.59900        2.40720
H          3.03370        2.21120        1.79320
H          4.39980        1.59290        2.70940
H          4.61770        2.03830        1.00560
H          3.00280       -0.45500        3.32900
H          1.65060        0.11370        2.33890
H          2.33080       -1.50250        2.06590
54
TS2a-2-CMD-b   SCF Done:  E(RM06) =  -1336.100016
N         -3.08240       -1.54300        0.50720
C         -2.13670       -2.45170        0.14000
O         -1.36660       -2.95130        0.98640
C         -2.03140       -2.82510       -1.31830
H         -1.45350       -2.06420       -1.85720
H         -1.50000       -3.77520       -1.39520
H         -3.01190       -2.90260       -1.79590
C         -3.37290       -0.39810       -0.37500
H         -3.77940       -0.77820       -1.31510
C         -2.04270        0.31840       -0.72230
O         -1.15390        0.22210        0.21880
O         -1.89460        0.87190       -1.81930
C         -4.43410        0.56160        0.24410
C         -5.69120       -0.25080        0.60350
C         -3.89670        1.27150        1.50160
C         -4.80870        1.62150       -0.80900
H         -6.07350       -0.79230       -0.27030
H         -5.49250       -0.98000        1.39550
H         -6.48050        0.42240        0.95760
H         -3.02560        1.89410        1.27030
H         -4.67540        1.92140        1.91660
H         -3.60760        0.56700        2.29060
H         -5.58880        2.27930       -0.40920
H         -3.95030        2.24140       -1.08400
H         -5.19520        1.15270       -1.72200
H         -2.96230       -1.27780        1.48150
Pd         0.83930        0.44230       -0.22330
C          2.97960        0.40510       -0.84460
C          3.88150       -0.64990       -0.16750
C          5.25330       -0.62380       -0.87250
H          5.72220        0.36000       -0.75570
H          5.92800       -1.37460       -0.44370
H          5.14950       -0.82780       -1.94470
C          4.07340       -0.35220        1.32970
H          3.11600       -0.35300        1.86470
H          4.72510       -1.10130        1.79380
H          4.53180        0.63290        1.46920
C          3.31430       -2.08710       -0.35550
H          4.06070       -2.81290       -0.02410
H          3.11140       -2.25540       -1.41970
C          2.06230       -2.40970        0.40650
O          1.96010       -3.20390        1.31500
O          0.94560       -1.73860       -0.05040
H          2.60910        1.37880        0.08440
C          1.55680        3.11540        0.35130
C          1.38220        4.59020        0.57700
H          1.59870        4.82150        1.62400
H          2.11140        5.12420       -0.04210
H          0.37270        4.91100        0.31880
O          2.63510        2.55130        0.72240
O          0.61410        2.47780       -0.23210
H          2.54440        0.02930       -1.77980
H          3.58420        1.25830       -1.18650
H          0.14700       -2.08820        0.43870
54
TS2a-2-CMD-a   SCF Done:  E(RM06) =  -1336.090733
N         -1.68650       -1.25840        0.41280
C         -1.59250       -2.64790        0.04230
O         -1.96990       -3.00370       -1.05780
C         -1.02120       -3.54660        1.10200
H         -0.83410       -4.53330        0.67670
H         -0.09660       -3.13040        1.51270
H         -1.74550       -3.63320        1.92180
C         -2.76100       -0.47290       -0.28100
H         -3.57780       -1.16090       -0.51150
C         -2.22270        0.03920       -1.62270
O         -0.92290        0.21940       -1.73320
O         -2.98320        0.29600       -2.55190
C         -3.33630        0.65970        0.63290
C         -3.92260        0.02200        1.90930
C         -2.27110        1.70390        1.00870
C         -4.48420        1.35840       -0.12170
H         -4.64700       -0.76340        1.66400
H         -3.15720       -0.41040        2.56590
H         -4.43810        0.79050        2.49520
H         -1.85130        2.18770        0.12160
H         -2.72790        2.48020        1.63280
H         -1.44380        1.26690        1.57940
H         -4.96430        2.08200        0.54620
H         -4.12420        1.89650       -1.00190
H         -5.24410        0.63890       -0.44770
H         -1.70470       -1.14660        1.42670
Pd         0.18390       -0.42490       -0.21540
C          2.04390        0.32880       -1.23910
H          2.08060        1.27060       -1.80220
C          3.44940       -0.12710       -0.78770
C          4.24350       -0.49950       -2.05610
H          4.29650        0.35990       -2.73400
H          5.26790       -0.79670       -1.80120
H          3.76730       -1.32860       -2.59290
C          4.20140        0.98450       -0.03680
H          3.69120        1.28740        0.88020
H          5.21160        0.64890        0.22540
H          4.29020        1.87140       -0.67430
C          3.36910       -1.41560        0.08930
H          4.37900       -1.79470        0.26360
H          2.78600       -2.17930       -0.43640
C          2.76400       -1.17930        1.43980
O          3.33940       -1.00700        2.48720
O          1.37340       -1.16410        1.41480
H          1.64900       -0.39600       -1.96210
H          1.50560        1.03140       -0.25390
C          0.75850        3.08010        0.26460
C          0.42910        4.17060        1.27330
H          0.10120        5.08100        0.76600
H         -0.37920        3.81740        1.92510
H          1.29490        4.38520        1.90750
O          0.41040        3.19170       -0.92620
O          1.38310        2.05390        0.75810
H          1.03570       -0.90920        2.29970
54
TS2a-2-CMD   SCF Done:  E(RM06) =  -1336.108656
Pd        -0.31960        0.62800       -0.64850
C          1.83040        0.19340       -0.10500
C          2.52200       -0.35330        1.18020
C          3.50850        0.68280        1.75230
H          2.98240        1.56990        2.11400
H          4.06460        0.25350        2.59390
H          4.23340        1.00380        0.99720
C          1.49790       -0.71880        2.26640
H          0.83000       -1.52170        1.93690
H          2.00430       -1.06890        3.17380
H          0.88930        0.15280        2.52950
C          3.29570       -1.66880        0.82520
H          2.57450       -2.45370        0.58630
H          3.88310       -1.98120        1.69410
C          4.19880       -1.52970       -0.37110
O          3.86740       -1.75580       -1.52590
O          5.43830       -1.09630       -0.05090
H          1.24820        1.37490        0.47680
C          0.76470        3.20210       -0.18900
C          0.94600        4.68800       -0.28380
H          0.43040        5.09020       -1.15620
H          0.56490        5.15510        0.62950
H          2.01750        4.90650       -0.34830
O          0.17330        2.58290       -1.12880
O          1.23090        2.59140        0.83670
H          1.60310       -0.64720       -0.76150
H          2.52370        0.80960       -0.69240
H          5.94510       -0.99650       -0.88200
N         -1.19860       -1.26320       -0.17620
C         -0.93310       -2.13600       -1.29720
O         -1.68830       -2.12780       -2.25090
C          0.28120       -3.01800       -1.19240
H          0.51550       -3.27680       -0.15690
H          0.09280       -3.92470       -1.77160
H          1.15210       -2.51530       -1.62780
C         -2.66670       -0.99370        0.04270
C         -3.12250        0.08850       -0.94770
O         -2.22040        0.94190       -1.34910
O         -4.30070        0.13800       -1.31060
H         -0.74480       -1.61090        0.66590
H         -3.20400       -1.91030       -0.21410
C         -3.00250       -0.66180        1.53450
C         -4.53680       -0.57750        1.66660
C         -2.51000       -1.81220        2.43740
C         -2.38590        0.66740        2.00300
H         -4.94890        0.25250        1.08790
H         -5.01750       -1.50210        1.32620
H         -4.80010       -0.42500        2.71910
H         -1.41710       -1.86350        2.51080
H         -2.88280       -1.66010        3.45610
H         -2.87820       -2.78200        2.08240
H         -2.67320        0.85820        3.04330
H         -1.29140        0.65030        1.95800
H         -2.73740        1.50820        1.39480
60
TS2a-1-oxd   SCF Done:  E(RM06) =  -1979.32576
N          1.72150       -0.21230        1.16330
C          2.98810       -0.25680        0.44790
C          2.89000        0.26620       -1.00490
O          1.82280        0.07160       -1.74160
O          3.89880        0.78290       -1.49550
Pd        -0.13650        0.20260       -1.22460
C         -0.53770       -2.54140       -0.30780
O         -0.55900       -2.09020        0.85160
C         -3.13740       -0.37110       -1.19670
C         -4.35750       -0.04240       -0.35270
O         -2.16740        0.52090       -1.01770
O         -3.07940       -1.32360       -1.96600
H         -4.49280        1.04360       -0.34400
C         -0.87200       -3.98760       -0.60540
H         -0.09510       -4.43280       -1.23450
H         -0.97450       -4.55390        0.32230
H         -1.81460       -4.02030       -1.16350
O         -0.23610       -1.84810       -1.36240
C         -4.28060       -0.55310        1.11640
C         -4.13080       -2.08420        1.14160
C         -3.11030        0.10160        1.87100
C         -5.60660       -0.15950        1.79290
H         -4.94220       -2.57110        0.58630
H         -3.17870       -2.40280        0.70680
H         -4.15960       -2.45110        2.17480
H         -3.15180        1.19420        1.80010
H         -3.14970       -0.17360        2.93240
H         -2.14290       -0.22270        1.48290
H         -5.62190       -0.50560        2.83360
H         -5.73990        0.92930        1.79750
H         -6.46570       -0.60540        1.27620
H         -5.21860       -0.49970       -0.85050
H          0.97100       -0.86310        0.91650
C          3.67100       -1.67100        0.53040
C          3.94540       -1.97150        2.01610
C          2.76940       -2.77160       -0.05430
C          5.01310       -1.66440       -0.22360
H          4.64660       -1.24450        2.44350
H          3.02470       -1.94910        2.60850
H          4.38850       -2.96900        2.12070
H          2.44330       -2.52930       -1.07080
H          3.31830       -3.72000       -0.08890
H          1.88180       -2.93120        0.56410
H          5.54290       -2.60400       -0.02750
H          4.87530       -1.57640       -1.30520
H          5.65350       -0.83750        0.10330
H          3.66650        0.44350        0.93280
C          1.41040        0.60240        2.19890
C          2.50580        1.39000        2.87860
H          2.06170        1.93840        3.71100
H          3.28680        0.72170        3.25670
H          2.95670        2.10260        2.18560
O          0.23080        0.65910        2.61300
P          0.15450        3.14460       -0.17110
O         -0.94520        2.59620        0.93390
H         -0.56230        1.89410        1.50700
O          1.55180        2.96420        0.40020
O         -0.06000        2.18970       -1.45870
O         -0.31060        4.52990       -0.58030
H         -1.22860        0.25910       -2.32400
42
TS1a-oxd   SCF Done:  E(RM06) =  -1178.881564
N         -1.16390        0.45990        0.77650
C         -0.98170        0.44840        2.22780
O         -1.20850       -0.57570        2.83360
C         -0.50560        1.74290        2.80530
H          0.40460        2.06790        2.28970
H         -1.27170        2.51210        2.64600
H         -0.31830        1.61780        3.87210
C         -2.30150       -0.39050        0.28320
H         -2.95640       -0.58260        1.13440
C         -1.78560       -1.76740       -0.15110
O         -0.52760       -1.85100       -0.62240
O         -2.48350       -2.76190       -0.09860
C         -3.15390        0.34710       -0.80510
C         -3.76270        1.61250       -0.16610
C         -2.32540        0.73820       -2.04130
C         -4.30450       -0.58300       -1.23400
H         -4.33480        1.36310        0.73470
H         -3.00860        2.36240        0.10230
H         -4.44150        2.08760       -0.88200
H         -1.89980       -0.14190       -2.53920
H         -2.97130        1.24220       -2.76830
H         -1.51150        1.43230       -1.79780
H         -4.97340       -0.03650       -1.90710
H         -3.94060       -1.46720       -1.76420
H         -4.88850       -0.91850       -0.36990
H         -1.21710        1.42010        0.43240
Pd         0.67600       -0.26150       -0.02980
C          1.98940        2.33530       -0.58040
O          2.50310        3.39070       -0.20910
C          1.77950        2.00200       -2.03880
H          2.30460        1.07430       -2.28650
H          0.71410        1.84520       -2.24210
H          2.15360        2.81840       -2.65870
C          3.17560       -1.42550        0.02560
H         -0.12870       -0.50370       -1.33500
C          4.47080       -1.95090       -0.54780
H          4.26500       -2.76220       -1.25330
H          4.97620       -1.15000       -1.09780
H          5.11450       -2.31100        0.25680
O          2.93540       -1.38040        1.23790
O          2.32990       -1.01240       -0.89450
O          1.60260        1.46400        0.34140
42
TS1a-meta   SCF Done:  E(RM06) =  -1178.927695
N         -1.42360        0.60790        0.77450
C         -1.46250        0.67110        2.21840
O         -1.74440       -0.32740        2.85070
C         -1.14320        2.02100        2.78950
H         -0.30770        2.48910        2.26030
H         -2.02320        2.66590        2.66870
H         -0.91590        1.91950        3.85160
C         -2.24240       -0.48270        0.13390
H         -3.10980       -0.66570        0.77510
C         -1.46950       -1.81560        0.09880
O         -0.15810       -1.72630        0.48730
O         -1.96170       -2.87600       -0.19740
C         -2.77960       -0.02900       -1.27090
C         -3.66290        1.22090       -1.07000
C         -1.63620        0.28880       -2.25150
C         -3.66700       -1.14070       -1.86410
H         -4.46670        1.02590       -0.35100
H         -3.10190        2.09910       -0.72900
H         -4.11920        1.49500       -2.02680
H         -0.95800       -0.56500       -2.36850
H         -2.05730        0.52110       -3.23580
H         -1.04800        1.15710       -1.93390
H         -4.17230       -0.74940       -2.75360
H         -3.08640       -2.01500       -2.16530
H         -4.43380       -1.46500       -1.15160
H         -1.59540        1.52450        0.35850
Pd         0.59620        0.14220        0.29210
C          1.91750        2.54690       -0.82650
O          2.16210        3.75730       -0.82410
C          2.41260        1.62990       -1.92340
H          3.09710        0.88800       -1.49860
H          1.57750        1.08830       -2.38130
H          2.93100        2.21640       -2.68430
C          3.09990       -1.72900       -0.01870
H          0.77130       -2.06140       -0.09940
C          3.45290       -3.19670       -0.02090
H          3.38480       -3.59200       -1.03990
H          4.45940       -3.34840        0.37240
H          2.72700       -3.74250        0.59260
O          3.84510       -0.84710        0.39630
O          1.90180       -1.45690       -0.53450
O          1.21390        2.02730        0.16090
15
Pd(OAc)2   SCF Done:  E(RM06) =  -584.7435698
Pd        -0.00000       -0.00000        0.13450
O         -1.79300       -0.82530        0.16170
O          1.79290        0.82520        0.16210
C         -2.88930       -0.13170       -0.08420
C          2.88930        0.13180       -0.08420
O         -3.98970       -0.68470       -0.07690
O          3.98960        0.68490       -0.07720
C          2.71790       -1.34910       -0.34380
H          2.47450       -1.86010        0.59590
H          1.90690       -1.54100       -1.06010
H          3.64710       -1.76460       -0.74080
C         -2.71770        1.34920       -0.34380
H         -2.46810        1.85960        0.59450
H         -1.91100        1.54040       -1.06500
H         -3.64880        1.76600       -0.73500
9
Pd(NaOAc)   SCF Done:  E(RM06) =  -518.6921551
Pd        -1.52190       -0.13780        0.00000
C          1.51110        0.70330       -0.00010
O          2.74470        0.43700       -0.00010
C          1.03410        2.13770        0.00010
H          1.87700        2.83180       -0.00000
H          0.40720        2.31090       -0.88120
H          0.40760        2.31080        0.88180
O          0.63270       -0.24300       -0.00040
Na         2.27480       -1.79220        0.00020
1
Na+   SCF Done:  E(RM06) =  -162.1850646
Na         0.00000        0.00000        0.00000
27
L1   SCF Done:  E(RM06) =  -594.1698134
N          0.93590       -0.63800        0.17500
C          2.19760       -0.31110       -0.22750
O          2.39960        0.66400       -0.96170
C          3.31300       -1.20000        0.26890
H          3.00650       -1.85490        1.08910
H          3.66150       -1.81990       -0.56540
H          4.14940       -0.57380        0.59110
C         -0.22230        0.04650       -0.39110
H         -0.12540        0.07760       -1.48070
C         -0.23570        1.51620        0.04760
O          0.28760        1.79600        1.26000
H          0.67800        0.98080        1.63400
O         -0.72430        2.40480       -0.62290
C         -1.56090       -0.68920       -0.04400
C         -1.50810       -2.10420       -0.65320
C         -1.78290       -0.78060        1.47760
C         -2.73740        0.07150       -0.68380
H         -1.34370       -2.05910       -1.73610
H         -0.71720       -2.72230       -0.21440
H         -2.45990       -2.61660       -0.47410
H         -1.82080        0.21230        1.93920
H         -2.73630       -1.28130        1.67880
H         -0.99870       -1.35920        1.98030
H         -3.65980       -0.50180       -0.53950
H         -2.88140        1.05810       -0.23440
H         -2.58510        0.20690       -1.76060
H          0.79900       -1.49230        0.69870
36
IN20a   SCF Done:  E(RM06) =  -971.9517111
C          0.92250       -2.74010       -0.08770
C         -0.19590       -3.54400        0.57880
H         -0.97960       -3.79090       -0.14710
H          0.20500       -4.48390        0.97470
H         -0.65970       -2.99830        1.40630
C          1.58310       -3.57510       -1.19800
H          2.36680       -3.00900       -1.71510
H          2.03880       -4.47780       -0.77570
H          0.83920       -3.88220       -1.94200
C          1.99230       -2.23170        0.89830
H          2.80330       -2.93780        1.09170
H          1.55640       -1.94230        1.86300
C          2.52130       -0.97930        0.23560
O          3.55680       -0.37810        0.44980
O          1.64570       -0.55540       -0.70670
C         -0.63650       -0.68740        0.09920
H         -0.45750       -0.66220        1.17500
C         -1.98200       -0.62670       -0.33810
O          1.38220        1.89140        1.43090
C          1.58130        2.59700        0.31700
O          0.71400        2.71900       -0.55610
C          2.95220        3.18170        0.21550
H          3.00240        3.88430       -0.61650
H          3.22980        3.67020        1.15370
H          3.65180        2.35440        0.04660
Pd        -1.00650        1.26430       -0.52610
C          0.43250       -1.38900       -0.69600
H          0.13420       -1.49750       -1.74030
C         -3.08340       -0.42200        0.61930
O         -2.90580       -0.32960        1.84290
H         -2.25610       -1.00480       -1.32260
C         -4.47700       -0.34980        0.03140
H         -4.78240       -1.35270       -0.29550
H         -5.18670        0.01090        0.77980
H         -4.49810        0.29940       -0.85080
H          0.48430        1.48250        1.37570
36
IN19a   SCF Done:  E(RM06) =  -971.9125594
C         -3.32610       -0.10330       -0.19270
C         -3.66280        1.34250        0.17790
H         -3.46600        2.01550       -0.66480
H         -4.72580        1.42080        0.43100
H         -3.08370        1.69340        1.03830
C         -4.21230       -0.57640       -1.35690
H         -3.96200       -1.59930       -1.66180
H         -5.26640       -0.55850       -1.05910
H         -4.08860        0.07900       -2.22620
C         -3.43320       -1.08360        0.99010
H         -4.42800       -1.51280        1.13020
H         -3.12630       -0.61900        1.93590
C         -2.43060       -2.16510        0.66130
O         -2.33520       -3.28830        1.10820
O         -1.55190       -1.70680       -0.27730
C         -0.87610        0.56160        0.17120
H         -0.89690        0.45220        1.25350
C         -0.30420        1.70560       -0.36880
O          3.69890       -0.63100        1.33790
C          3.74970       -1.17450        0.22490
O          2.84850       -1.05970       -0.71500
C          4.91800       -2.06360       -0.16550
H          5.40440       -1.66080       -1.06040
H          5.64220       -2.12890        0.64860
H          4.55120       -3.06510       -0.41430
Pd         1.18130        0.10430       -0.44720
C         -1.82830       -0.31060       -0.59630
H         -1.68300       -0.19910       -1.67300
C          0.22930        2.80200        0.50760
O          0.11710        2.75280        1.72840
H         -0.46740        1.95630       -1.41680
C          0.88440        3.95390       -0.20470
H          0.15590        4.44230       -0.86450
H          1.27450        4.67610        0.51510
H          1.69550        3.58140       -0.84280
H          1.66400        0.36090        0.95490
36
IN18a   SCF Done:  E(RM06) =  -971.9020713
C         -2.39220        0.28850        1.08500
C         -1.29690       -0.14240        2.06270
H         -1.01070        0.68840        2.71810
H         -1.66480       -0.95960        2.69350
H         -0.39750       -0.49440        1.54590
C         -3.66450        0.68680        1.85090
H         -4.45040        1.03580        1.17040
H         -4.05390       -0.17260        2.40790
H         -3.44940        1.49050        2.56410
C         -2.72210       -0.77910        0.02540
H         -3.48740       -1.49590        0.33170
H         -1.82950       -1.33650       -0.28550
C         -3.18600        0.02050       -1.16670
O         -3.82830       -0.33680       -2.13210
O         -2.76130        1.31280       -1.05000
C         -0.52630        1.50320       -0.20720
H         -0.18060        0.64790       -0.78390
C          0.31280        2.49810        0.12100
O          0.39480       -1.73890       -1.15930
C          0.68720       -2.64490       -0.33330
O          1.62890       -2.46170        0.53890
C         -0.07020       -3.94240       -0.28160
H         -0.49390       -4.17170       -1.26200
H          0.57190       -4.75820        0.05940
H         -0.89380       -3.83200        0.43500
Pd         2.05490       -0.49830        0.12510
C         -1.97450        1.48820        0.16840
H         -2.27510        2.44530        0.59970
C          1.73300        2.51400       -0.25650
O          2.44530        1.49320       -0.36890
H         -0.05970        3.39560        0.60980
C          2.35570        3.85140       -0.51750
H          2.29240        4.45720        0.39580
H          3.39870        3.74210       -0.81940
H          1.78890        4.38230       -1.29180
H          3.09640       -0.34110        1.22390
52
IN17c-2   SCF Done:  E(RM06) =  -2081.727081
Pd        -1.76150        0.18280        0.81780
C          4.22470       -0.95740        0.21350
C          4.90380        0.32780       -0.34880
C          5.80770        0.96510        0.71710
H          6.63980        0.29600        0.96660
H          6.22820        1.91250        0.35860
H          5.24690        1.16920        1.63740
C          5.73340       -0.03300       -1.59180
H          5.09250       -0.42100       -2.39340
H          6.26620        0.84510       -1.97600
H          6.47500       -0.80350       -1.34980
C          3.81530        1.36640       -0.74650
H          4.20480        2.10770       -1.44710
H          3.47150        1.90650        0.14730
C          2.57730        0.75330       -1.33210
O          1.97600        1.17300       -2.31710
O          2.07510       -0.31120       -0.68780
Na        -0.31760        1.00390       -1.63080
C         -3.38120        1.87370       -0.85440
O         -3.43280        1.13360        0.21440
O         -2.36850        2.07130       -1.55010
C          2.75400       -0.73600        0.53920
H          4.27710       -1.76970       -0.52090
H          4.74080       -1.30140        1.11580
C          2.05450       -1.99980        1.01420
C          0.65500       -1.76390        1.51850
H          2.62050        0.06330        1.27530
C         -4.71330        2.48470       -1.24190
C         -0.14940        2.52740        1.28700
O          0.43330        2.24000        0.22200
O         -1.15270        1.87610        1.79040
C          0.27900        3.74380        2.08390
H         -5.36070        2.62360       -0.37320
H         -4.55200        3.43790       -1.75140
H         -5.21340        1.80160       -1.93950
H         -0.22250        4.62540        1.66590
H          0.00160        3.65540        3.13670
H          1.35800        3.89060        1.98760
P         -1.53910       -2.08530       -1.30300
O         -2.67460       -2.92670       -2.17990
O         -0.50680       -3.07120       -0.77480
O         -1.05120       -0.99920       -2.26280
O         -2.43690       -1.48230       -0.12420
H          1.97730       -2.72170        0.19330
H          2.64080       -2.46940        1.81010
H         -2.87170       -3.76550       -1.72850
O          0.09350       -0.67060        1.38240
O          0.15640       -2.80220        2.15450
C         -1.19200       -2.71430        2.68570
H         -1.28400       -1.83300        3.32480
H         -1.90190       -2.66640        1.85960
H         -1.32360       -3.62610        3.26700
36
IN17a   SCF Done:  E(RM06) =  -971.90487
C          3.11020        0.25530        0.48790
C          3.32430        1.76960        0.51490
H          2.87240        2.21090        1.41090
H          4.39690        1.99170        0.53340
H          2.89260        2.26050       -0.36350
C          3.79990       -0.40270        1.69490
H          3.62340       -1.48460        1.71710
H          4.88140       -0.23450        1.64910
H          3.42390        0.02290        2.63190
C          3.57870       -0.40910       -0.81990
H          4.62690       -0.71660       -0.81970
H          3.41390        0.24020       -1.68940
C          2.67190       -1.60880       -0.96530
O          2.81080       -2.59900       -1.65230
O          1.57070       -1.45200       -0.17810
C          0.69530        0.78170       -0.24290
H          0.85010        0.83730       -1.32010
C         -0.05150        1.76580        0.38270
O         -1.34470       -1.67940        0.82930
C         -2.52610       -1.99960        0.43980
O         -3.17020       -1.16260       -0.28030
C         -3.11580       -3.32650        0.80010
H         -3.07280       -3.98090       -0.07880
H         -2.55690       -3.78890        1.61620
H         -4.16670       -3.20340        1.07740
Pd        -1.43970        0.19010       -0.15250
C          1.60110       -0.16180        0.49710
H          1.23670       -0.32670        1.51250
C         -0.84300        2.75540       -0.47250
O         -1.83880        1.90590       -1.04680
H         -0.04450        1.86570        1.46680
C         -1.46390        3.88060        0.33990
H         -0.68410        4.51840        0.77330
H         -2.10020        4.49850       -0.30210
H         -2.07700        3.47080        1.15090
H         -0.19930        3.17280       -1.26190
52
IN16c-2   SCF Done:  E(RM06) =  -2081.717021
Pd        -1.04820        0.67630       -0.40940
C          3.17550        0.54410        0.99110
C          4.30170       -0.50190        0.73280
C          5.42430        0.12270       -0.10890
H          5.91770        0.92930        0.44590
H          6.18260       -0.62580       -0.36900
H          5.02850        0.54370       -1.04160
C          4.86040       -0.99190        2.07810
H          4.08760       -1.51220        2.65740
H          5.69780       -1.68340        1.92620
H          5.21970       -0.14660        2.67670
C          3.72520       -1.71880       -0.05330
H          4.34860       -2.60690        0.06730
H          3.69340       -1.48030       -1.12630
C          2.31340       -2.06110        0.32530
O          1.87050       -3.18180        0.54340
O          1.45510       -1.02830        0.38740
Na        -0.72370       -2.17360        0.38960
C         -3.36080       -1.12370       -1.12560
O         -2.93410       -1.96770       -0.28730
O         -2.88380        0.05110       -1.29200
C          1.96000        0.31250        0.09920
H          2.82750        0.48530        2.02860
H          3.54690        1.56140        0.82790
C          0.83090        1.28810        0.37070
C          0.82450        2.49300       -0.39800
O          1.11060        2.56050       -1.68240
H          2.24540        0.33150       -0.95520
C         -4.51140       -1.51700       -2.03070
O         -1.91890        1.19250        1.34160
H         -5.25830       -2.07880       -1.46280
H         -4.97110       -0.64570       -2.50170
H         -4.12030       -2.17690       -2.81510
O         -0.17670       -1.93150       -1.95100
O         -0.05270        0.30180       -2.19980
H          0.65370        1.47150        1.42770
O          0.52810        3.61850        0.19990
C          0.21820        4.78530       -0.61400
H         -0.60380        4.54810       -1.29300
H         -0.07910        5.54880        0.10260
H          1.10350        5.09830       -1.16980
C          0.25120       -0.92510       -2.53590
C          1.22500       -1.03500       -3.68780
H          1.12540       -2.00440       -4.18080
H          1.08450       -0.22480       -4.40740
H          2.24160       -0.95650       -3.28050
P         -2.06650        0.06000        2.46400
O         -0.96850       -1.00590        2.31650
O         -3.50330       -0.68980        2.12490
O         -2.24540        0.71180        3.82160
H         -3.38450       -1.22020        1.30420
H          0.91230        1.66950       -2.11300
38
IN16a-1   SCF Done:  E(RM06) =  -1134.916352
C          2.53630        0.10180        0.99140
H          2.33840        0.31720        2.04730
H          3.58740        0.37110        0.80210
C          2.39900       -1.43590        0.75190
C          3.70150       -2.08360        1.26190
H          3.91020       -1.77240        2.29280
H          3.62360       -3.17680        1.24720
H          4.55730       -1.79360        0.64020
C          1.22590       -2.00930        1.56720
H          0.27570       -1.51850        1.32210
H          1.11210       -3.08270        1.37710
H          1.40290       -1.86790        2.63980
C          2.25570       -1.80370       -0.76220
H          2.65070       -2.81340       -0.90140
H          2.86340       -1.12230       -1.36790
C          0.82790       -1.82480       -1.30010
O          0.25140       -2.93430       -1.44110
O          0.23210       -0.71360       -1.59620
Na        -1.77950       -1.87140       -1.71000
C          1.75370        1.03720        0.11630
H          1.95340        0.95080       -0.94830
C          1.09240        2.17450        0.55830
Pd        -0.42870        0.61010        0.11100
C         -3.17410       -0.37800        0.86600
O         -2.28580       -0.36040       -0.09750
C         -4.41230       -1.19830        0.54190
H         -5.18800       -1.03260        1.29180
H         -4.79520       -0.94150       -0.45110
H         -4.14840       -2.26350        0.53790
O         -3.05080        0.19460        1.95370
C          0.70190        3.31680       -0.32310
O          0.23470        4.33170        0.19150
H          1.06740        2.40680        1.62070
C          0.93070        3.22580       -1.81500
H          0.48410        2.31860       -2.23560
H          0.50230        4.10650       -2.29760
H          2.00740        3.18760       -2.02180
H         -0.99300        1.37290        1.29870
44
IN16a   SCF Done:  E(RM06) =  -1200.96697
C          3.57580       -0.82580        0.00390
C          3.52050       -2.29390        0.42900
H          3.19800       -2.92980       -0.40370
H          4.51760       -2.62430        0.73980
H          2.83530       -2.45450        1.26780
C          4.61970       -0.63410       -1.10950
H          4.65000        0.40470       -1.45810
H          5.61630       -0.89850       -0.73940
H          4.38860       -1.27530       -1.96730
C          3.85650        0.14060        1.17060
H          4.91710        0.30730        1.37210
H          3.38010       -0.19330        2.10140
C          3.18640        1.42550        0.74370
O          3.35420        2.55610        1.15250
O          2.29030        1.16690       -0.24280
C          1.02040       -0.84780        0.20070
H          0.88780       -0.56570        1.24410
C          0.29400       -1.87500       -0.32960
O         -0.40270        2.21410        1.09860
C         -0.20250        2.44010       -0.10230
O         -0.45160        1.59680       -1.07390
C          0.38380        3.75860       -0.56370
H         -0.24470        4.57650       -0.19660
H          1.37510        3.86280       -0.11140
H          0.46920        3.81850       -1.65040
Pd        -1.22660       -0.16480       -0.51770
C          2.20480       -0.25700       -0.51000
H          2.10000       -0.37160       -1.59010
C         -0.75910       -2.63850        0.46190
O         -2.00740       -2.04020       -0.03280
H          0.51520       -2.23720       -1.33340
C         -0.76210       -4.12760        0.20030
H          0.19000       -4.55910        0.52960
H         -1.57440       -4.60780        0.75480
H         -0.88930       -4.32910       -0.86850
H         -0.67040       -2.41390        1.52880
H         -2.62780       -1.70230        0.68890
O         -3.05720        0.75530       -0.50490
C         -3.88420        0.40590        0.43580
O         -3.72050       -0.54770        1.23080
C         -5.12070        1.27380        0.51820
H         -5.81550        0.87930        1.26190
H         -4.82770        2.29350        0.79090
H         -5.60740        1.32010       -0.46120
52
IN15c-2   SCF Done:  E(RM06) =  -2081.730748
Pd         0.99600        0.06830        0.84570
C         -3.12290        1.03810       -0.53650
C         -4.30250        0.05190       -0.78390
C         -5.27830        0.09130        0.40200
H         -5.76090        1.07340        0.47160
H         -6.06270       -0.66730        0.29110
H         -4.75410       -0.09720        1.34700
C         -5.03010        0.43960       -2.08010
H         -4.36820        0.33040       -2.94830
H         -5.91070       -0.19410       -2.24070
H         -5.36420        1.48310       -2.03770
C         -3.75790       -1.40630       -0.91670
H         -4.43950       -2.03880       -1.48870
H         -3.65640       -1.84930        0.08440
C         -2.38730       -1.48840       -1.52760
O         -2.02470       -2.26090       -2.40460
O         -1.47580       -0.64630       -1.01560
Na         0.84160       -1.47940       -1.57720
C          3.35640       -1.70340        0.46060
O          2.97130       -1.80550       -0.72860
O          2.75740       -1.03470        1.38390
C         -1.89970        0.31630        0.01430
H         -2.82350        1.52380       -1.47330
H         -3.42250        1.82500        0.16270
C         -0.66530        1.16100        0.21420
C         -0.66500        2.23520        1.21430
O          0.14600        3.17390        1.19410
H         -2.14800       -0.24250        0.91910
C          4.61010       -2.44640        0.89310
O          2.14950        1.64160       -0.02420
H          5.35950       -2.41130        0.09710
H          5.02530       -2.03650        1.81670
H          4.35020       -3.49860        1.06340
O          0.11580       -2.87570        0.15790
O         -0.16500       -1.32400        1.78140
H         -0.33980        1.56460       -0.74600
O         -1.57680        2.09430        2.19460
C         -1.52270        3.06270        3.26530
H         -1.67320        4.07250        2.87560
H         -2.33310        2.79070        3.94140
H         -0.56020        3.00320        3.78020
C         -0.35610       -2.48960        1.24490
C         -1.28930       -3.38860        2.03360
H         -1.04240       -4.43840        1.85800
H         -1.25630       -3.16510        3.10250
H         -2.31290       -3.21340        1.67780
P          2.45780        1.58790       -1.70410
O          1.48550        0.60570       -2.32350
O          3.94030        1.44720       -1.86340
O          2.01820        3.11520       -2.09320
H          1.62870        2.44480        0.23690
H          1.05580        3.16560       -2.23660
37
IN15b-3   SCF Done:  E(RM06) =  -1059.697672
C         -3.25537       -0.35120       -0.84767
C         -4.06065        0.70781       -1.60349
H         -3.60245        0.92147       -2.57609
H         -5.07716        0.34115       -1.78517
H         -4.13700        1.64561       -1.04518
C         -3.24386       -1.66742       -1.64595
H         -2.64732       -2.43922       -1.14442
H         -4.26312       -2.05108       -1.76573
H         -2.81772       -1.50626       -2.64255
C         -3.78031       -0.61171        0.58253
H         -4.58206       -1.35146        0.64391
H         -4.12939        0.31025        1.06519
C         -2.55705       -1.08215        1.32910
O         -2.44823       -1.67919        2.38339
O         -1.44839       -0.73071        0.63639
C         -1.78747        0.06937       -0.55555
Pd         1.52897        0.85251       -0.30346
Na         0.59896       -1.18605        1.54275
C         -1.52336        1.54447       -0.24962
H         -1.53614        2.07969       -1.20554
H         -2.35059        1.94160        0.35537
C         -0.22950        1.82249        0.49731
H         -0.28337        1.59537        1.56503
C          0.70612        2.78361        0.09652
H         -1.09827       -0.27502       -1.32903
C          2.90258       -1.94052       -0.33260
O          2.20318       -2.37614        0.62497
O          2.78044       -0.78912       -0.87436
C          3.97809       -2.85505       -0.89598
H          3.52120       -3.79581       -1.22219
H          4.50607       -2.39494       -1.73372
H          4.69449       -3.09885       -0.10334
C          1.56563        3.56333        1.06770
H          2.56170        3.76483        0.65631
H          1.10389        4.53821        1.28694
H          1.68995        3.03008        2.01659
H          0.54097        3.27869       -0.86429
38
IN15a-1   SCF Done:  E(RM06) =  -1134.891919
C          3.72450        0.94760       -0.77740
H          4.25100        1.86950       -0.50370
H          3.99600        0.69590       -1.81150
C          4.25970       -0.20020        0.14940
C          5.79350       -0.20880       -0.00450
H          6.22060        0.75600        0.29430
H          6.23970       -0.98560        0.62760
H          6.08840       -0.40450       -1.04260
C          3.91190        0.10040        1.61580
H          2.83300        0.12960        1.78490
H          4.33360       -0.66870        2.27340
H          4.33140        1.06940        1.91350
C          3.75170       -1.60310       -0.29550
H          4.25620       -2.34500        0.33560
H          4.06280       -1.77460       -1.33110
C          2.24950       -1.87870       -0.19320
O          1.73610       -2.02140        0.96210
O          1.57630       -1.96240       -1.27310
Na        -0.32670       -2.17670       -0.01860
C          2.25240        1.16830       -0.71110
H          1.62320        0.42460       -1.19180
C          1.65360        2.19300       -0.06710
Pd        -2.43650        0.84090       -0.22270
C         -3.68220       -1.37260        0.24340
O         -4.19810       -0.20080        0.13470
C         -4.56880       -2.54890        0.52720
H         -5.61070       -2.24370        0.63800
H         -4.47900       -3.26960       -0.29300
H         -4.22590       -3.04300        1.44260
O         -2.42770       -1.52460        0.10830
C          0.20420        2.28050        0.04800
O         -0.51480        1.45180       -0.56820
H          2.23700        2.95690        0.43900
C         -0.40490        3.32390        0.93180
H          0.30790        4.10920        1.19150
H         -1.28740        3.74950        0.44350
H         -0.74570        2.83610        1.85470
H         -3.00050        2.25150       -0.32580
38
IN15a   SCF Done:  E(RM06) =  -1134.923327
C         -3.05510       -0.92320        0.04320
C         -3.83130        0.22180        0.69730
H         -4.05130        1.00610       -0.03610
H         -4.78390       -0.14960        1.09140
H         -3.27590        0.67430        1.52430
C         -3.90730       -1.58020       -1.05610
H         -3.35980       -2.38400       -1.56250
H         -4.81940       -2.00860       -0.62590
H         -4.19770       -0.83980       -1.80990
C         -2.57620       -1.99460        1.04890
H         -3.28930       -2.80510        1.21980
H         -2.31580       -1.56490        2.02440
C         -1.30740       -2.52190        0.43290
O         -0.62480       -3.49380        0.73080
O         -0.90370       -1.71610       -0.56780
C         -0.94620        0.59510        0.18490
H         -0.93460        0.44870        1.26710
C         -0.76870        1.89790       -0.31900
O          3.29680       -2.01810        0.85580
C          3.44920       -0.90300        0.29400
O          2.76130       -0.55380       -0.74690
C          4.46570        0.08890        0.82150
H          3.93170        0.93500        1.26950
H          5.11180       -0.36750        1.57430
H          5.06920        0.48090       -0.00330
Na         1.39550       -2.49510       -0.34570
Pd         1.03100        0.76850       -0.49490
C         -1.70050       -0.46090       -0.57760
H         -1.80360       -0.18970       -1.62890
C         -0.64450        3.09830        0.59420
O          0.41340        3.96970        0.15010
H         -1.15130        2.13020       -1.31670
C         -1.92340        3.92930        0.62170
H         -2.75510        3.33170        1.00980
H         -1.79670        4.80910        1.26280
H         -2.18030        4.26920       -0.38860
H         -0.42300        2.74750        1.61440
H          1.17760        3.38480       -0.00920
45
IN14c-2   SCF Done:  E(RM06) =  -1437.997986
Pd        -0.45520        0.33460       -0.67240
C          2.73440       -1.41050       -0.73970
C          4.06090       -0.78010       -0.23360
C          4.90700       -1.83060        0.50070
H          5.23120       -2.61460       -0.19340
H          5.80120       -1.37380        0.94110
H          4.33490       -2.30440        1.30760
C          4.83920       -0.21880       -1.43350
H          4.28640        0.59920       -1.91170
H          5.81610        0.16670       -1.11900
H          5.00590       -1.00060       -2.18380
C          3.75110        0.38040        0.76630
H          4.57180        1.09880        0.80970
H          3.60950       -0.03660        1.77210
C          2.48330        1.11550        0.44720
O          2.31860        2.30590        0.30120
O          1.39300        0.28410        0.37860
Na        -1.68470        0.37920        2.00980
C         -0.96260        3.02190        0.37580
O         -1.00790        2.45000        1.49540
O         -0.90610        2.41890       -0.75960
C          1.57390       -1.20300        0.21320
H          2.44570       -0.96440       -1.69960
H          2.85830       -2.48580       -0.90630
C          0.21790       -1.60400       -0.34950
H          0.26050       -2.17370       -1.27700
C         -0.74770       -2.13030        0.62840
H          1.76480       -1.59340        1.21570
O         -0.78970       -1.80300        1.82500
C         -0.92250        4.53670        0.32020
C         -3.25790       -0.30120       -0.78080
O         -3.27030       -0.10920        0.45420
O         -2.22360       -0.15690       -1.54890
C         -4.50460       -0.79260       -1.48430
H         -1.44050        4.96750        1.18070
H          0.12910        4.84780        0.36000
H         -1.35400        4.91330       -0.61030
H         -5.39520       -0.38570       -0.99930
H         -4.49800       -0.53400       -2.54520
H         -4.53400       -1.88590       -1.39350
O         -1.64200       -2.96680        0.08070
C         -2.73620       -3.39490        0.92400
H         -3.34170       -2.53220        1.21070
H         -3.31810       -4.08190        0.30980
H         -2.35790       -3.90590        1.81260
37
IN14c   SCF Done:  E(RM06) =  -1208.96172
C          2.73280       -1.40940       -0.08400
C          3.29130       -2.69720        0.56410
H          3.25850       -3.53210       -0.14510
H          4.33410       -2.54840        0.86780
H          2.71140       -2.97740        1.45070
C          3.61390       -1.02030       -1.28480
H          3.21440       -0.14070       -1.79980
H          4.63170       -0.79020       -0.95000
H          3.67130       -1.84320       -2.00670
C          2.76540       -0.28100        0.97680
H          3.77010       -0.22470        1.40650
H          2.09030       -0.52770        1.80750
C          2.39600        1.13390        0.53260
O          2.89850        2.10390        1.15380
O          1.54410        1.33540       -0.42340
C          0.22820       -2.03740        0.25050
H          0.31900       -2.06540        1.33390
C         -1.06330       -1.99080       -0.35240
O         -1.06680        2.82240        0.72250
C         -1.85260        2.39050       -0.16290
O         -1.70920        1.29390       -0.80910
C         -3.06390        3.23210       -0.52770
H         -2.72740        4.08300       -1.13300
H         -3.79770        2.66120       -1.10070
H         -3.52600        3.63350        0.37910
Na         1.04610        3.38170        0.55910
Pd        -0.07870       -0.08940       -0.52880
C          1.32170       -1.70350       -0.58080
C         -2.26620       -1.93820        0.50470
O         -2.26250       -1.83310        1.72500
H         -1.20890       -2.31390       -1.38070
H          1.25240       -1.98950       -1.63200
O         -3.39310       -1.98080       -0.23390
C         -4.62960       -1.84590        0.49910
H         -4.65920       -0.88320        1.01670
H         -5.41880       -1.89980       -0.25060
H         -4.73400       -2.65800        1.22340
37
IN14b-3   SCF Done:  E(RM06) =  -1059.694661
C          1.75310       -1.12015       -0.14954
C          2.82173       -0.02539        0.06044
C          1.37373       -2.05100        1.01483
C         -0.13263       -2.20005        0.81139
O          0.56269        1.57911       -0.79190
H          1.55263       -1.57208        1.98160
H          1.90962       -3.00952        1.01196
C          2.29812        1.17919        0.87962
C          3.35179        0.44682       -1.30824
H          4.07656        1.26024       -1.17934
H          3.86057       -0.37645       -1.82410
H          2.54587        0.80674       -1.95207
C          4.00909       -0.64240        0.83830
H          4.37271       -1.54613        0.33510
H          4.84019        0.07139        0.89123
H          3.73245       -0.91042        1.86339
C          1.20551        2.03333        0.24349
O          0.91142        3.14563        0.73957
C         -3.08959        0.38554        0.46607
O         -2.19029        0.70308       -0.41492
O         -2.87381       -0.30428        1.48103
H          1.89578        0.83053        1.84061
H          3.12809        1.85126        1.12730
Pd        -0.13326       -0.38652       -0.40161
Na        -1.27468        2.80601       -0.33946
C         -0.67518       -2.58959       -0.40155
H         -0.79856       -2.04047        1.65687
H          1.98247       -1.70093       -1.04941
C         -4.48429        0.93946        0.19932
H         -4.47948        2.03006        0.32222
H         -4.78397        0.72873       -0.83251
H         -5.21294        0.51172        0.89179
C         -2.13505       -2.88153       -0.61495
H         -2.47540       -2.48846       -1.57970
H         -2.29480       -3.96848       -0.63471
H         -2.75251       -2.45087        0.17676
H         -0.00549       -2.94665       -1.18428
38
IN14a-4   SCF Done:  E(RM06) =  -1134.928124
C         -1.80400        0.78670       -0.29390
C         -2.71340       -0.45540       -0.39460
C         -1.92830        1.74920        0.89890
C         -0.46090        2.05830        1.18470
O         -0.07430       -1.69800       -0.52800
H         -2.35720        1.25410        1.77390
H         -2.52910        2.64240        0.68260
C         -2.27210       -1.59840        0.54960
C         -2.74420       -0.95170       -1.85420
H         -3.34590       -1.86550       -1.93620
H         -3.19490       -0.19330       -2.50570
H         -1.74080       -1.16990       -2.22770
C         -4.15450       -0.04890       -0.00360
H         -4.48790        0.81040       -0.59760
H         -4.84790       -0.87780       -0.19090
H         -4.23170        0.21860        1.05560
C         -0.92790       -2.26760        0.26700
O         -0.65020       -3.35010        0.83850
C          3.13670       -0.67910       -0.24120
O          2.27560       -0.37180        0.66360
O          3.52550       -1.86310       -0.44000
H         -2.21950       -1.22730        1.58240
H         -3.02860       -2.39210        0.55360
Pd         0.15500        0.35140        0.01550
Na         1.67850       -2.79410        0.55490
C          0.34030        2.76530        0.30140
H         -0.04670        1.85080        2.16820
H         -1.80980        1.34500       -1.23550
C          3.67720        0.44410       -1.10910
H          2.86040        0.84090       -1.72390
H          4.04100        1.26230       -0.47990
H          4.47950        0.09320       -1.76160
O         -0.24670        3.36520       -0.77870
H          0.44280        3.71430       -1.37050
C          1.75790        3.16200        0.59170
H          2.17140        2.57650        1.41460
H          2.38590        3.01480       -0.29350
H          1.78860        4.22780        0.85280
46
IN14a-2   SCF Done:  E(RM06) =  -1363.963428
Pd        -0.65540        0.07100       -0.66070
C          2.86930       -1.24960       -0.63450
C          4.07260       -0.41090       -0.11930
C          4.97710       -1.26810        0.77800
H          5.44370       -2.07140        0.19610
H          5.77480       -0.66190        1.22360
H          4.40310       -1.72640        1.59260
C          4.86920        0.12030       -1.32090
H          4.26080        0.80790       -1.92140
H          5.76530        0.65790       -0.98900
H          5.18640       -0.70600       -1.96790
C          3.55560        0.79730        0.72720
H          4.28710        1.60710        0.75370
H          3.37840        0.46700        1.75940
C          2.24560        1.35000        0.24630
O          1.96450        2.49960       -0.01190
O          1.27260        0.39200        0.15800
Na        -1.37960        0.37340        2.06690
C         -1.32330        2.87490        0.18330
O         -1.15390        2.46400        1.36430
O         -1.39550        2.12570       -0.85380
C          1.61850       -1.06840        0.20120
H          2.61280       -0.95560       -1.66000
H          3.12240       -2.31510       -0.65690
C          0.33540       -1.69610       -0.35050
H          0.51460       -2.14040       -1.33600
C         -0.30750       -2.71570        0.58720
H          1.78160       -1.30360        1.25770
O         -0.98060       -2.08830        1.71240
C         -1.40600        4.37120       -0.05890
C         -3.40660       -0.73640       -0.29870
O         -3.20600       -0.58040        0.93600
O         -2.50150       -0.64850       -1.20940
C         -4.80030       -1.07400       -0.77950
H         -1.96930        4.59860       -0.96720
H         -1.85200        4.87870        0.80050
H         -0.38350        4.74920       -0.18550
H         -5.13440       -1.99200       -0.28430
H         -5.48250       -0.27070       -0.48100
H         -4.83790       -1.20370       -1.86230
C         -1.25170       -3.66930       -0.13730
H         -0.70130       -4.25670       -0.88040
H         -1.71550       -4.35960        0.57500
H         -2.03950       -3.11600       -0.65890
H          0.49470       -3.30360        1.05510
H         -1.86940       -1.82310        1.38820
38
IN14a-1   SCF Done:  E(RM06) =  -1134.888395
C          1.66970        0.11650       -1.73620
H          1.18290        0.84740       -2.39190
H          2.30650       -0.51050       -2.38210
C          2.61300        0.85420       -0.72860
C          3.80400        1.37890       -1.55880
H          3.45220        2.02550       -2.37230
H          4.48550        1.96710       -0.93300
H          4.37660        0.55610       -2.00400
C          1.91620        2.06980       -0.09350
H          1.05850        1.78600        0.51400
H          2.62150        2.60790        0.55170
H          1.57300        2.76060       -0.87230
C          3.20680       -0.09260        0.36080
H          3.90980        0.50710        0.95420
H          3.78730       -0.88140       -0.12860
C          2.25210       -0.76900        1.35710
O          1.44520       -0.06130        2.03620
O          2.29230       -2.04230        1.44040
Na         0.11280       -1.99570        2.20370
C          0.67510       -0.84210       -1.16420
H          1.07680       -1.48740       -0.39060
C         -0.54190       -1.27360       -1.67990
Pd        -1.12010        0.04190       -0.10630
C         -1.90110        2.37960        0.41360
O         -1.20630        2.08360       -0.62720
C         -2.25480        3.80450        0.69830
H         -1.38900        4.28750        1.16790
H         -2.47480        4.33380       -0.23280
H         -3.10470        3.86020        1.38160
O         -2.23670        1.43280        1.20130
C         -1.20960       -2.43590       -0.92400
O         -1.35150       -1.87910        0.40280
H         -0.95110       -0.90130       -2.61740
C         -2.55510       -2.83630       -1.50790
H         -2.42540       -3.25350       -2.51370
H         -3.02810       -3.59490       -0.87600
H         -3.22040       -1.96710       -1.57110
H         -0.54370       -3.30920       -0.88240
38
IN14a   SCF Done:  E(RM06) =  -1134.936661
C         -2.79500        0.84430       -0.13530
C         -3.63130        1.98150        0.49580
H         -3.72750        2.82240       -0.20070
H         -4.63890        1.62480        0.74020
H         -3.16580        2.35120        1.41650
C         -3.52200        0.31700       -1.38590
H         -2.93180       -0.45460       -1.88990
H         -4.49020       -0.11610       -1.10900
H         -3.70540        1.12910       -2.09940
C         -2.65890       -0.29020        0.90960
H         -3.65390       -0.55480        1.28140
H         -2.09520        0.07080        1.78070
C         -1.98550       -1.59650        0.48280
O         -1.10970       -1.61940       -0.46700
O         -2.27250       -2.64100        1.12600
C         -0.48540        1.96620        0.33440
H         -0.64220        1.95260        1.41200
C          0.81130        2.19680       -0.20010
O          1.74070       -2.52560        0.83380
C          2.44660       -1.96720       -0.05030
O          2.11470       -0.92410       -0.71160
C          3.82410       -2.52860       -0.36650
H          4.58550       -1.84590        0.02910
H          3.96160       -3.51430        0.08390
H          3.96940       -2.58880       -1.44960
Na        -0.20320       -3.51070        0.53630
Pd         0.24060        0.13770       -0.47000
C         -1.44690        1.42340       -0.55340
C          1.97120        2.56780        0.68820
O          3.16090        2.12690        0.01880
H          0.89800        2.55120       -1.22950
H         -1.39560        1.75150       -1.59390
C          2.01430        4.07890        0.93610
H          2.09000        4.61880       -0.01460
H          1.11220        4.41240        1.46100
H          2.88450        4.33440        1.55340
H          1.86890        2.04530        1.65080
H          3.91510        2.40030        0.56730
45
IN13c-2   SCF Done:  E(RM06) =  -1437.986755
Pd        -0.26580        0.49010       -0.70380
C          2.81240       -1.12530       -0.97280
C          3.92980       -0.31820       -0.22280
C          4.98770       -1.30550        0.30370
H          5.47190       -1.83640       -0.52480
H          5.76510       -0.77930        0.87020
H          4.53300       -2.05170        0.96730
C          4.57550        0.61970       -1.25730
H          3.86410        1.38700       -1.58130
H          5.45240        1.12140       -0.83090
H          4.90230        0.05920       -2.14170
C          3.43430        0.51610        1.01090
H          4.03700        1.42980        1.07810
H          3.59360       -0.03530        1.94150
C          1.96720        0.90410        0.98400
O          1.25230        0.75700        1.99480
O          1.53340        1.29970       -0.17920
Na        -1.06480        0.42350        2.12700
C         -1.45250        2.98640        0.18470
O         -1.46270        2.52600        1.33920
O         -1.04540        2.35810       -0.88050
C          1.63990       -1.56610       -0.16490
H          2.45210       -0.57510       -1.84640
H          3.27540       -2.04190       -1.37040
C          0.39770       -1.87540       -0.63950
H          0.19700       -1.96710       -1.70460
C         -0.58380       -2.46790        0.31360
H          1.78180       -1.67930        0.90900
O         -0.52720       -2.34890        1.53340
C         -1.90520        4.40900       -0.08010
C         -2.96610       -0.47170       -0.42740
O         -2.80730       -0.32720        0.80050
O         -2.05030       -0.25310       -1.32400
C         -4.27950       -0.95910       -0.99960
H         -2.70880        4.67400        0.61160
H         -1.05670        5.07860        0.10590
H         -2.23330        4.54410       -1.11280
H         -5.01580       -1.09500       -0.20550
H         -4.65410       -0.24070       -1.73580
H         -4.11590       -1.91050       -1.51690
O         -1.53830       -3.15430       -0.32260
C         -2.55900       -3.75290        0.51350
H         -3.07230       -2.97590        1.08350
H         -3.24400       -4.24270       -0.17720
H         -2.10850       -4.48220        1.19100
45
IN13c   SCF Done:  E(RM06) =  -1437.985743
C          1.82990       -2.63880       -0.30750
C          1.35430       -3.99710        0.24850
H          1.08990       -4.68010       -0.56820
H          2.14400       -4.47130        0.84300
H          0.47460       -3.88970        0.89510
C          3.05700       -2.87250       -1.20640
H          3.43810       -1.92690       -1.60500
H          2.80460       -3.52410       -2.05220
C          2.22300       -1.75530        0.89910
H          2.95300       -2.30160        1.50730
H          1.35440       -1.60790        1.55750
C          2.78710       -0.34940        0.67070
O          2.59040        0.25500       -0.42850
O          3.36050        0.19110        1.67040
C         -0.53790       -1.60640       -0.46110
H         -0.66170       -1.91280        0.57530
C         -1.66930       -1.06520       -1.07140
O          0.47020        1.50670        2.33400
C         -0.61470        0.92230        2.49130
O         -1.31970        0.40670        1.52290
C         -1.24370        0.78530        3.85800
H         -0.46080        0.64420        4.60760
H         -1.77560        1.71620        4.08890
H         -1.95620       -0.04150        3.89040
Na         2.22710        2.12440        1.03970
Pd        -0.59970        0.66170       -0.33580
C          0.70330       -2.03750       -1.18850
H          1.08370       -1.20830       -1.79010
O          0.52940        2.60980       -0.59050
C          0.71550        2.24250       -1.79980
O          0.14400        1.15620       -2.18790
C          1.60100        2.99820       -2.73050
H          1.59860        4.06090       -2.47660
H          2.62090        2.61040       -2.61270
H          1.29010        2.84630       -3.76680
C         -2.99110       -1.09110       -0.37710
O         -3.22050       -1.67180        0.66970
H         -1.69490       -0.89590       -2.14550
H          0.38520       -2.80640       -1.91000
H          3.86270       -3.35430       -0.63930
O         -3.90140       -0.38270       -1.06540
C         -5.22300       -0.32350       -0.48060
H         -5.17700        0.15300        0.50200
H         -5.81760        0.27510       -1.16980
H         -5.63940       -1.32970       -0.38680
51
IN13b-4   SCF Done:  E(RM06) =  -1516.576818
C          1.86839       -2.09603        0.05524
C          3.35803       -1.69495       -0.12433
C          1.13702       -1.56644        1.31211
C          0.43044       -0.25057        1.09584
O          2.22619        0.30451       -2.05752
H          1.30787       -1.79001       -0.83472
H          1.84683       -1.41177        2.13731
H          0.42527       -2.31608        1.66799
C          3.58413       -0.16528       -0.07692
C          3.85852       -2.27995       -1.45898
H          4.92049       -2.04640       -1.60779
H          3.75301       -3.37226       -1.46605
H          3.30052       -1.87366       -2.30551
C          4.20200       -2.31538        1.00887
H          4.09538       -3.40722        1.01844
H          5.26515       -2.08239        0.87141
H          3.91047       -1.94003        1.99692
C          2.80997        0.75583       -1.02882
O          2.78621        1.99158       -0.70024
C         -1.66880        2.21671       -1.23288
O         -0.84781        1.21978       -1.01655
O         -1.25791        3.19288       -1.88868
H          3.39278        0.20482        0.93768
H          4.64975        0.03603       -0.25792
Pd        -1.32819       -0.53683       -0.13832
Na         0.95520        2.32251       -2.01876
C         -0.60215        0.24025        1.90820
O         -2.89389       -1.55386       -1.34018
C         -2.78850       -2.53269       -0.53439
C         -3.60602       -3.77560       -0.66147
H         -4.18951       -3.75733       -1.58378
H         -2.94731       -4.64991       -0.64789
H         -4.27982       -3.84941        0.19976
O         -1.93698       -2.42227        0.43266
H          0.97600        0.49451        0.53070
H          1.83170       -3.19206        0.08219
C         -3.06460        2.14974       -0.67114
H         -3.57150        1.24775       -1.03163
H         -3.00472        2.09029        0.42046
H         -3.63271        3.03505       -0.96111
O         -0.91356        1.57912        1.93906
C          0.01540        2.60330        1.74350
C          1.39765        2.42039        2.29888
H          1.48347        1.55628        2.95950
H          2.10027        2.32086        1.46302
H          1.65024        3.33442        2.84400
O         -0.39413        3.60776        1.21343
C         -1.32281       -0.50979        2.98016
H         -2.35688       -0.16105        3.05020
H         -1.30895       -1.58591        2.81162
H         -0.82548       -0.29130        3.93510
45
IN13b-3   SCF Done:  E(RM06) =  -1288.747539
C          2.04546       -1.46632        0.02587
C          3.46621       -0.87274       -0.15946
C          1.38302       -1.32155        1.42149
C          0.45364       -0.14794        1.56854
O          2.09512        1.40627       -1.60109
H          1.38142       -1.02712       -0.72783
H          2.15225       -1.19823        2.19801
H          0.84068       -2.23742        1.67721
C          3.53286        0.62983        0.21150
C          3.89473       -1.10227       -1.62174
H          4.90608       -0.71205       -1.79307
H          3.90617       -2.17438       -1.85602
H          3.21735       -0.60217       -2.31696
C          4.46949       -1.61535        0.74682
H          4.47455       -2.68896        0.52081
H          5.48624       -1.23390        0.59096
H          4.23582       -1.49627        1.81122
C          2.53949        1.60761       -0.42917
O          2.20760        2.61602        0.27968
C         -2.13158        2.32690       -0.45896
O         -1.13129        1.51803       -0.22352
O         -1.88324        3.46648       -0.89892
H          3.43513        0.74606        1.29630
H          4.53714        1.00258       -0.03832
Pd        -1.26006       -0.45726        0.18175
Na         0.44498        2.98746       -1.13015
C         -0.73070       -0.16997        2.30777
O         -2.37272       -1.47668       -1.45057
C         -2.09250       -2.57047       -0.86408
C         -2.47158       -3.90058       -1.42544
H         -3.36180       -3.80591       -2.05144
H         -1.64352       -4.26393       -2.04657
H         -2.64038       -4.62007       -0.62034
O         -1.42441       -2.50370        0.24208
H          0.84513        0.83047        1.29638
H          2.10612       -2.53660       -0.20685
C         -3.53761        1.85663       -0.19112
H         -3.75632        0.97841       -0.80930
H         -3.63231        1.55624        0.85794
H         -4.25209        2.65034       -0.41480
C         -1.38793        1.05356        2.87642
H         -1.08872        1.14463        3.93032
H         -1.08479        1.96232        2.35144
H         -2.47889        0.96768        2.85737
H         -1.04339       -1.12497        2.73255
51
IN13b   SCF Done:  E(RM06) =  -1516.568664
C         -2.60766        2.36145       -0.11929
C         -2.46942        3.89593       -0.19137
H         -2.41808        4.23670       -1.23201
H         -3.33654        4.37153        0.28093
H         -1.56658        4.23838        0.32821
C         -3.82259        1.91735       -0.95164
H         -3.97411        0.83696       -0.88435
H         -3.68793        2.18383       -2.00691
C         -2.78027        1.96596        1.37563
H         -3.81155        2.20932        1.65651
H         -2.11965        2.57871        1.99506
C         -2.51649        0.49546        1.71615
O         -3.26321       -0.39991        1.21302
O         -1.52260        0.24253        2.47006
C         -0.05325        1.77921       -0.00209
H         -0.10234        1.86912        1.07847
C          1.16647        1.62836       -0.63353
O          0.77866       -2.19419        1.78833
C          1.65522       -2.10766        0.91388
O          1.54391       -1.45036       -0.20575
C          3.02352       -2.73377        1.08248
H          3.01893       -3.43553        1.91864
H          3.33340       -3.23886        0.16350
H          3.74269       -1.93058        1.28309
Na        -1.49112       -1.93556        1.71237
Pd        -0.08558       -0.33731       -0.57459
C         -1.33250        1.76695       -0.77197
H         -1.63144        0.66500       -1.00665
O         -1.15677       -2.09571       -0.66416
C         -2.17590       -2.08491       -1.49455
O         -2.42302       -1.15816       -2.27513
C         -3.06527       -3.30483       -1.38654
H         -2.48655       -4.20022       -1.14611
H         -3.78392       -3.13156       -0.57550
H         -3.62015       -3.44811       -2.31624
C          2.48462        1.67715        0.09140
H          1.22687        1.70409       -1.71856
H         -1.19003        2.16449       -1.78270
H         -4.72796        2.41548       -0.58771
O          3.35296        0.75056       -0.61705
C          4.68583        0.95782       -0.53831
C          5.43884       -0.13743       -1.23919
H          5.22179       -1.09452       -0.75168
H          5.10672       -0.21381       -2.27956
H          6.50950        0.06642       -1.20055
O          5.18486        1.90906        0.03875
C          2.44565        1.35392        1.57992
H          1.94090        0.40452        1.77418
H          3.46575        1.30801        1.96773
H          1.91784        2.14589        2.12017
H          2.89229        2.68595       -0.05341
46
IN13a-4   SCF Done:  E(RM06) =  -1363.981751
C          1.96480       -1.62670       -0.34430
C          3.45550       -1.19730       -0.30590
C          1.19450       -1.65090        0.99900
C          0.39310       -0.39990        1.27580
O          2.55460        1.44760       -1.46500
H          1.43270       -0.97490       -1.04770
H          1.88860       -1.78370        1.84100
H          0.52730       -2.51670        1.02620
C          3.64910        0.20510        0.32440
C          4.00480       -1.24120       -1.74530
H          5.06090       -0.94330       -1.76520
H          3.93710       -2.25860       -2.15130
H          3.45090       -0.56740       -2.40220
C          4.27210       -2.19780        0.53800
H          4.17330       -3.21410        0.13640
H          5.33690       -1.93380        0.52640
H          3.95180       -2.21780        1.58610
C          2.84720        1.38870       -0.23080
O          2.51050        2.28880        0.60890
C         -1.68720        2.68620       -0.34670
O         -0.83050        1.70190       -0.29100
O         -1.27510        3.82510       -0.64710
H          3.44340        0.15720        1.39920
H          4.71040        0.47990        0.23380
Pd        -1.26530       -0.27090       -0.08350
Na         0.96750        3.05320       -0.91130
C         -0.63810       -0.35770        2.23690
O         -2.81130       -0.90270       -1.59600
C         -2.64080       -2.08420       -1.16100
C         -3.34820       -3.26150       -1.75310
H         -4.29350       -2.94850       -2.20240
H         -2.71320       -3.69110       -2.53770
H         -3.51880       -4.02700       -0.99190
O         -1.80130       -2.26240       -0.19470
H          0.89280        0.55270        1.12830
H          1.93030       -2.63530       -0.77490
C         -3.13820        2.41670       -0.03770
H         -3.53180        1.66510       -0.73110
H         -3.22680        2.01050        0.97600
H         -3.72140        3.33520       -0.11960
O         -1.06020       -1.51870        2.75200
H         -1.81700       -1.37330        3.35050
C         -1.13960        0.90290        2.86870
H         -0.73130        0.95530        3.88690
H         -0.81770        1.78130        2.30930
H         -2.23230        0.89250        2.94370
46
IN13a-2   SCF Done:  E(RM06) =  -1363.957398
Pd        -0.48910        0.26630       -0.68940
C          3.00790       -0.85430       -1.00130
C          3.91130        0.27100       -0.38950
C          5.25120       -0.34280        0.05760
H          5.80310       -0.74010       -0.80270
H          5.88160        0.41000        0.54640
H          5.09470       -1.16290        0.76950
C          4.17460        1.30830       -1.49440
H          3.25150        1.82960       -1.76790
H          4.90430        2.05560       -1.15910
H          4.57520        0.82430       -2.39370
C          3.29040        0.96340        0.86270
H          3.70310        1.97690        0.94960
H          3.57880        0.43450        1.77580
C          1.77420        1.06530        0.89980
O          1.16810        0.90980        1.97780
O          1.20230        1.29040       -0.24570
Na        -0.98010        0.28640        2.28570
C         -2.08510        2.51360        0.22030
O         -2.01260        2.05120        1.37210
O         -1.54980        1.99060       -0.84330
C          2.19760       -1.63880       -0.01590
H          2.33910       -0.43110       -1.75570
H          3.67710       -1.55140       -1.52670
C          0.88690       -1.92610       -0.13380
H          0.38330       -1.71010       -1.09580
C          0.12170       -2.76600        0.86610
H          2.72410       -2.00910        0.86540
C         -2.82590        3.81100       -0.03520
C         -3.06860       -1.07180       -0.61690
O         -3.04600       -0.97140        0.63020
O         -2.09910       -0.73020       -1.40480
C         -4.27260       -1.67440       -1.30670
H         -3.76790        3.80220        0.52050
H         -2.21470        4.63620        0.34860
H         -3.01650        3.97320       -1.09740
H         -5.18600       -1.27530       -0.85640
H         -4.26650       -1.48310       -2.38120
H         -4.26090       -2.75750       -1.13530
C         -0.66640       -3.87740        0.17730
H          0.00950       -4.54540       -0.36740
H         -1.22170       -4.46480        0.91580
H         -1.37830       -3.45260       -0.54150
O         -0.75850       -1.97060        1.69500
H         -1.59650       -1.80420        1.20100
H          0.84380       -3.19940        1.56530
46
IN13a-1   SCF Done:  E(RM06) =  -1363.953524
C         -2.47050       -1.23350       -0.13050
H         -2.28970       -1.74950        0.81760
H         -3.14430       -1.88650       -0.71070
C         -3.23050        0.11230        0.11780
C         -4.72990       -0.24400        0.21000
H         -4.89470       -1.03070        0.95670
H         -5.32120        0.63060        0.50530
H         -5.11310       -0.60580       -0.75230
C         -2.81000        0.72800        1.46210
H         -1.74890        0.97040        1.48980
H         -3.37460        1.64730        1.65450
H         -3.02040        0.02270        2.27570
C         -3.07750        1.13610       -1.05270
H         -3.87090        1.88150       -0.92560
H         -3.25630        0.62560       -2.00540
C         -1.76450        1.92850       -1.14280
O         -1.56460        2.84420       -0.28530
O         -0.93360        1.65690       -2.07380
Na         0.64160        2.89640       -0.86420
C         -1.23660       -1.22500       -0.97300
H         -1.27960       -0.57110       -1.84070
C         -0.21170       -2.15600       -0.94730
Pd         0.76360       -0.36240       -0.16890
C         -0.02380       -1.09730        2.52860
O         -0.06490       -2.28410        2.18680
C         -0.33060       -0.64830        3.94490
H         -1.13830        0.09030        3.93460
H         -0.61820       -1.50600        4.55620
H          0.55340       -0.16800        4.37780
C          3.15170        1.14140        0.62360
C          3.97000        2.40330        0.81650
H          3.42130        3.10100        1.45900
H          4.93450        2.16880        1.27100
H          4.12930        2.89450       -0.14990
O          3.56450        0.02800        0.97150
O          1.98760        1.34170        0.06160
O          0.28350       -0.09110        1.74800
C          0.76410       -2.19760       -2.12260
O          1.35460       -0.82810       -2.14740
H         -0.19100       -2.95880       -0.21750
H          0.85260       -0.25710       -2.76270
H          0.25260       -2.35100       -3.07620
C          1.89880       -3.17960       -1.93590
H          1.49000       -4.19430       -1.88050
H          2.59510       -3.12580       -2.77740
H          2.43830       -2.97000       -1.00590
46
IN13a   SCF Done:  E(RM06) =  -1363.952267
C         -2.64460        1.81640        0.11160
C         -2.84650        3.34480        0.15740
H         -2.95830        3.75570       -0.85290
H         -3.75130        3.58810        0.72620
H         -1.99700        3.84410        0.63920
C         -3.80780        1.17110       -0.66180
H         -3.71090        0.08240       -0.67690
H         -4.76220        1.42510       -0.18670
H         -3.83610        1.53490       -1.69610
C         -2.59020        1.29910        1.57540
H         -3.61730        1.30810        1.96180
H         -2.01330        1.99430        2.19200
C         -2.01650       -0.10580        1.79770
O         -2.48360       -1.08100        1.13090
O         -1.07190       -0.21810        2.64210
C         -0.02360        1.83040       -0.02120
H          0.02560        1.92310        1.06130
C          1.12700        1.97420       -0.77590
O          1.76080       -1.80520        1.74780
C          2.59990       -1.40660        0.92600
O          2.34150       -0.72160       -0.15290
C          4.07440       -1.71300        1.08940
H          4.69210       -0.93270        0.63930
H          4.31120       -1.82510        2.15000
H          4.28900       -2.66070        0.58110
Na        -0.46710       -2.22780        1.64710
Pd         0.44900       -0.20940       -0.59850
C         -1.33920        1.55260       -0.67970
O         -0.03910       -2.21770       -0.70380
C         -0.99940       -2.46580       -1.56530
O         -1.47600       -1.61180       -2.32420
C         -1.51090       -3.88890       -1.52900
H         -0.70080       -4.59560       -1.33070
H         -2.24360       -3.97120       -0.71600
H         -2.00820       -4.13490       -2.46980
C          2.46160        2.33330       -0.18520
O          3.45130        1.92370       -1.13230
H          1.04970        2.07290       -1.85910
H         -1.38230        2.02660       -1.66680
C          2.52480        3.84590        0.06420
H          2.35020        4.39650       -0.86650
H          1.77690        4.14950        0.80430
H          3.51800        4.10950        0.44620
H          2.59590        1.79880        0.76470
H          4.31890        2.13930       -0.75200
H         -1.38330        0.43770       -0.95900
58
IN12c   SCF Done:  E(RM06) =  -1575.274324
C          2.11186       -0.53863        1.18723
C          3.55152       -1.05204        0.85420
C          1.80787        0.84454        0.67114
C          1.50450        1.16659       -0.65368
O          2.01662       -1.68052       -2.35178
H          1.99626       -0.51856        2.27600
H          1.39403       -1.26643        0.80119
H         -0.27731        2.25182        1.04838
C          3.70247       -1.36228       -0.66332
C          3.79171       -2.31285        1.70450
H          4.77637       -2.74085        1.47973
H          3.76648       -2.06616        2.77297
H          3.03642       -3.07614        1.50418
C          4.60000        0.00887        1.23437
H          4.51963        0.27229        2.29633
H          5.61248       -0.37305        1.05693
H          4.48263        0.92717        0.64643
C          2.55986       -2.15978       -1.30469
O          2.17919       -3.24256       -0.75747
H          3.81680       -0.43005       -1.22405
H          4.63135       -1.93204       -0.79876
Pd        -0.40370        0.90958        0.32331
Na         0.09419       -2.85800       -1.69161
H          1.48494        0.39350       -1.41865
H          2.07063        1.66514        1.33258
N         -2.30996        0.26946        1.23394
C         -1.77917       -0.27008        2.44519
O         -1.47546       -1.45072        2.50568
C         -1.66030        0.69475        3.59412
H         -2.54880        0.57448        4.22665
H         -0.77983        0.43867        4.18735
H         -1.60124        1.73468        3.26514
C         -2.96388       -0.71401        0.31548
H         -3.55470       -1.40095        0.92752
C         -1.88438       -1.54667       -0.39508
O         -0.76170       -0.97396       -0.66518
O         -2.12988       -2.72344       -0.73278
C         -3.93343       -0.00856       -0.69123
C         -5.01340        0.75762        0.09995
C         -3.19515        0.96198       -1.62920
C         -4.63235       -1.09354       -1.53338
H         -5.51423        0.10497        0.82441
H         -4.61152        1.62583        0.63714
H         -5.76970        1.14169       -0.59301
H         -2.44247        0.44472       -2.23321
H         -3.91307        1.43180       -2.31072
H         -2.69279        1.76511       -1.07460
H         -5.38066       -0.62328       -2.18065
H         -3.92537       -1.63274       -2.16991
H         -5.14387       -1.82428       -0.89636
H         -2.87115        1.10360        1.40159
C          1.56878        2.54683       -1.20457
O          1.30320        2.80048       -2.37125
O          1.94332        3.47564       -0.31005
C          1.96581        4.83805       -0.78956
H          0.96582        5.14133       -1.11157
H          2.29200        5.43786        0.05969
H          2.66824        4.93691       -1.62091
64
IN12b-4   SCF Done:  E(RM06) =  -1653.860008
C          2.33594        1.89635       -1.59754
C          2.89692        2.84811       -0.50538
C          2.93161        0.48160       -1.76429
C          2.65971       -0.46618       -0.62590
O          0.90005        0.77129        1.54251
H          2.47922        2.40660       -2.55872
H          1.24972        1.80150       -1.46213
H          4.02312        0.54655       -1.87903
H          2.54662        0.06137       -2.69830
C          2.62164        2.38621        0.96212
C          2.24693        4.22723       -0.73778
H          2.58373        4.94944        0.01551
H          2.51946        4.61777       -1.72580
H          1.15579        4.16833       -0.68256
C          4.42262        2.99504       -0.65410
H          4.68407        3.31232       -1.67117
H          4.80809        3.74830        0.04362
H          4.94639        2.05470       -0.44758
C          1.18235        2.01113        1.29723
O          0.31083        2.91820        1.36442
H          3.27482        1.55243        1.22571
H          2.89258        3.22081        1.61986
Pd         0.51046       -0.61227       -0.23517
Na        -1.33295        1.39368        1.84873
C          2.38364       -1.82168       -0.71708
H          2.99583       -0.14507        0.35285
H          0.11149       -1.31912       -1.51525
C         -2.43817       -1.07522       -0.32444
O         -2.21301       -2.19248       -0.80304
O         -1.54352       -0.23029        0.09661
C         -3.90633       -0.59446       -0.21966
H         -4.51539       -1.47736       -0.01395
C         -4.40529        0.02360       -1.56870
C         -3.51639        1.20049       -2.01673
C         -4.38686       -1.06045       -2.66220
C         -5.85578        0.50811       -1.38239
H         -3.49738        2.01875       -1.28616
H         -2.48338        0.88174       -2.19292
H         -3.90539        1.61551       -2.95323
H         -4.98437       -1.93104       -2.36741
H         -4.81293       -0.65330       -3.58610
H         -3.37180       -1.40340       -2.87958
H         -6.25077        0.86742       -2.33945
H         -6.50066       -0.30705       -1.03306
H         -5.92749        1.33095       -0.66375
N         -4.07101        0.35749        0.88218
H         -3.91591        1.33202        0.64019
C         -3.76201        0.07000        2.17037
C         -3.89343       -1.35531        2.63734
H         -3.02749       -1.93281        2.28897
H         -3.90124       -1.36899        3.72842
H         -4.79566       -1.83390        2.24695
O         -3.35388        0.97410        2.93558
O          2.53377       -2.60721        0.44732
C          3.75693       -2.79465        1.05050
C          4.98879       -2.22933        0.39557
H          4.95735       -2.30238       -0.69368
H          5.09525       -1.17241        0.66286
H          5.85193       -2.77270        0.78287
O          3.76124       -3.42000        2.08952
C          2.29775       -2.67453       -1.94972
H          1.54108       -3.45270       -1.82257
H          2.05639       -2.08217       -2.83350
H          3.26784       -3.16585       -2.10208
64
IN12b-3   SCF Done:  E(RM06) =  -1653.893205
C         -3.56006        0.95685       -0.62315
C         -4.34428       -0.37949       -0.64676
C         -3.24931        1.64958        0.72524
C         -2.28893        0.92502        1.62884
O         -1.22715       -1.50886        0.47226
H         -4.14803        1.67442       -1.20994
H         -2.61805        0.82745       -1.16862
H         -4.18129        1.79236        1.29073
H         -2.85109        2.64709        0.50685
C         -3.65073       -1.55779        0.10998
C         -4.52385       -0.77043       -2.12715
H         -5.08763       -1.70644       -2.21893
H         -5.07313        0.01023       -2.66679
H         -3.55700       -0.90907       -2.62274
C         -5.73248       -0.19389       -0.00705
H         -6.28291        0.61077       -0.50953
H         -6.32604       -1.11227       -0.09074
H         -5.65929        0.05906        1.05690
C         -2.22169       -1.89076       -0.29222
O         -2.01526       -2.60107       -1.29918
C          1.99494       -0.39755       -1.33207
O          0.69910       -0.29222       -1.21459
O          2.49205       -0.86543       -2.36478
C          2.84604        0.09597       -0.13933
H          2.55484        1.14396       -0.01779
C          4.39361        0.07121       -0.30315
C          4.94344       -1.35250       -0.49211
C          4.78559        0.96886       -1.49291
C          5.00961        0.67905        0.97465
H          4.69542       -1.98872        0.36460
H          4.54147       -1.81953       -1.39381
H          6.03643       -1.31964       -0.57670
H          4.37976        1.98196       -1.36920
H          5.87710        1.05210       -1.55298
H          4.42059        0.56935       -2.44107
H          6.09694        0.75948        0.86289
H          4.61606        1.68574        1.16709
H          4.81209        0.06069        1.85701
N          2.39325       -0.56016        1.09639
H          2.34617        0.02359        1.92224
C          1.99534       -1.83972        1.21743
C          1.49676       -2.27020        2.57464
H          0.41019       -2.39489        2.50692
H          1.93357       -3.24201        2.82107
H          1.72399       -1.55386        3.36781
O          1.98964       -2.63363        0.25089
H         -3.68836       -1.38398        1.18622
H         -4.24160       -2.45819       -0.09079
Pd        -0.45072        0.43504        0.37769
Na         0.28407       -2.58586       -1.26433
C         -1.18675        1.46414        2.26163
O          0.51202        2.21137        0.19110
C          0.23711        2.92369       -0.87184
C          1.21452        4.06506       -1.08050
H          0.83170        4.75936       -1.83126
H          1.40478        4.59287       -0.14142
H          2.16795        3.64898       -1.42885
O         -0.69382        2.70142       -1.65519
H         -2.59529       -0.05561        1.97655
C         -0.47766        0.81849        3.41848
H          0.60842        0.93975        3.33341
H         -0.78483        1.31589        4.34927
H         -0.71384       -0.24652        3.50022
H         -0.93368        2.50307        2.06076
64
IN12b   SCF Done:  E(RM06) =  -1653.870268
C          2.51223       -0.63650        1.17137
C          3.98434       -0.59943        0.64730
C          1.81028        0.70260        1.16178
C          1.31472        1.34129        0.02996
O          2.39378       -0.50508       -2.63398
H          2.52282       -1.00461        2.20304
H          1.96104       -1.36751        0.57427
H         -0.48213        1.21288        2.09653
C          4.03527       -0.33488       -0.88501
C          4.63279       -1.95242        0.99332
H          5.66718       -1.98236        0.62893
H          4.65384       -2.10373        2.07962
H          4.08900       -2.78140        0.53526
C          4.77655        0.51755        1.35093
H          4.75692        0.38278        2.43964
H          5.82464        0.50569        1.02840
H          4.37146        1.51093        1.12397
C          3.06354       -1.14139       -1.75751
O          2.94190       -2.39210       -1.56408
H          3.85828        0.72547       -1.08740
H          5.05467       -0.55419       -1.23086
Pd        -0.36812        0.26799        0.88958
Na         0.79799       -2.21103       -2.42466
C          1.11753        2.83264       -0.03410
H          1.40126        0.85435       -0.94021
O          0.03045        3.09126       -0.96982
H          1.94049        1.31240        2.05440
N         -2.23970       -0.86953        1.22688
C         -1.79864       -1.77499        2.23477
O         -1.34761       -2.86545        1.92114
C         -1.95738       -1.30182        3.65511
H         -2.87640       -1.74744        4.05588
H         -1.11536       -1.66165        4.25061
H         -2.03162       -0.21435        3.73064
C         -2.65389       -1.48883       -0.07235
H         -3.15791       -2.43251        0.15218
C         -1.40810       -1.83432       -0.90365
O         -0.36760       -1.08450       -0.77822
O         -1.44340       -2.79237       -1.70374
C         -3.66654       -0.57530       -0.84222
C         -4.96292       -0.46286       -0.01342
C         -3.09666        0.82781       -1.11013
C         -4.01528       -1.24351       -2.18625
H         -5.38609       -1.45280        0.19294
H         -4.81632        0.05175        0.94428
H         -5.70576        0.11615       -0.57287
H         -2.16557        0.78320       -1.68396
H         -3.81918        1.41668       -1.68529
H         -2.89770        1.37689       -0.18261
H         -4.81766       -0.67757       -2.67200
H         -3.15831       -1.26349       -2.86552
H         -4.36186       -2.27326       -2.04381
H         -2.91414       -0.19737        1.58923
C         -1.14885        3.65335       -0.62387
C         -1.39008        4.05899        0.80646
H         -1.29978        3.19612        1.47490
H         -0.66291        4.81324        1.12602
H         -2.39590        4.47399        0.87842
O         -1.97161        3.81188       -1.51117
C          2.35746        3.52014       -0.59915
H          2.60399        3.11617       -1.58631
H          2.17709        4.59622       -0.68971
H          3.20789        3.35852        0.07086
H          0.88225        3.23339        0.95186
59
IN12a-4   SCF Done:  E(RM06) =  -1501.261496
C         -3.70450       -0.02230       -0.93000
C         -4.02870       -1.13910        0.09750
C         -3.42800        1.41240       -0.43750
C         -2.13560        1.66230        0.32090
O         -0.85790       -1.21150       -0.32830
H         -4.57950        0.04680       -1.59040
H         -2.87080       -0.34830       -1.56090
H         -4.25920        1.74870        0.19930
H         -3.44310        2.06380       -1.31720
C         -2.84190       -1.52360        1.03000
C         -4.44260       -2.39190       -0.70130
H         -4.65790       -3.23190       -0.03000
H         -5.34260       -2.19440       -1.29590
H         -3.64890       -2.70770       -1.38950
C         -5.20290       -0.71270        0.99720
H         -6.06310       -0.40130        0.39160
H         -5.52390       -1.54420        1.63630
H         -4.93050        0.12300        1.65200
C         -1.60530       -2.03650        0.30970
O         -1.32900       -3.26750        0.34470
C          2.24960       -0.53020       -1.25480
O          1.20920       -0.02910       -1.82100
O          2.67750       -1.67140       -1.54240
C          2.96160        0.36890       -0.20170
H          2.86920        1.37860       -0.61280
C          4.48290        0.13280        0.03280
C          4.80060       -1.20780        0.71670
C          5.20240        0.21520       -1.32690
C          4.99800        1.27850        0.92800
H          4.32660       -1.27540        1.70100
H          4.46140       -2.05250        0.11430
H          5.88450       -1.29640        0.86040
H          4.97800        1.16130       -1.83650
H          6.28750        0.16470       -1.17990
H          4.91140       -0.60610       -1.98750
H          6.07990        1.18260        1.07640
H          4.80680        2.25870        0.47270
H          4.52340        1.26240        1.91540
N          2.17460        0.42560        1.04400
H          1.95310        1.35560        1.37420
C          1.59790       -0.60190        1.69950
C          0.70250       -0.23670        2.86080
H         -0.33580       -0.37190        2.53520
H          0.88830       -0.92980        3.68560
H          0.83350        0.79120        3.20980
O          1.74650       -1.79320        1.36460
H         -2.55730       -0.66850        1.64790
H         -3.18500       -2.31240        1.70660
Pd        -0.38430        0.92120       -0.74990
Na         0.85830       -2.79600       -0.48550
C         -1.55830        2.93570        0.37350
H         -1.97760        1.09690        1.23570
O         -2.02570        3.89010       -0.44730
H         -1.47880        4.69380       -0.37890
C         -0.59880        3.37340        1.44110
H          0.24260        3.92530        1.01100
H         -1.13250        4.04810        2.12410
H         -0.21970        2.52130        2.00760
H          0.11600        2.32030       -1.14540
59
IN12a-3   SCF Done:  E(RM06) =  -1501.253424
C         -3.49950        0.48110       -1.20440
C         -4.20190       -0.73280       -0.54040
C         -3.32060        1.79940       -0.41210
C         -2.29850        1.72150        0.68950
O         -1.15050       -0.89470        1.15240
H         -4.08530        0.72510       -2.10000
H         -2.51270        0.16430       -1.56760
H         -4.27650        2.09650        0.04180
H         -3.05000        2.58680       -1.12200
C         -3.55550       -1.23540        0.79070
C         -4.19250       -1.87970       -1.56970
H         -4.69680       -2.76800       -1.17130
H         -4.71280       -1.57770       -2.48660
H         -3.16990       -2.16580       -1.83920
C         -5.66300       -0.37140       -0.21020
H         -6.18670       -0.02630       -1.10990
H         -6.20180       -1.24310        0.18020
H         -5.72540        0.42250        0.54300
C         -2.10170       -1.69460        0.74730
O         -1.84520       -2.86970        0.39960
C          2.01680       -0.97400       -1.04340
O          0.72460       -0.83400       -0.97830
O          2.51940       -2.00240       -1.52180
C          2.87200        0.20080       -0.51030
H          2.53610        1.06010       -1.10090
C          4.41690        0.10180       -0.67320
C          5.01750       -1.06540        0.12860
C          4.76080       -0.03480       -2.16890
C          5.02900        1.42380       -0.16340
H          4.81270       -0.95760        1.19930
H          4.61480       -2.02530       -0.20220
H          6.10630       -1.08320       -0.00200
H          4.32090        0.78720       -2.74830
H          5.84790        0.00520       -2.30550
H          4.39820       -0.97700       -2.58410
H          6.11110        1.42620       -0.33800
H          4.60210        2.28870       -0.68780
H          4.86720        1.56170        0.91130
N          2.46860        0.52120        0.86700
H          2.41570        1.50460        1.09830
C          2.11770       -0.35910        1.82180
C          1.62720        0.22000        3.12590
H          2.08480       -0.32560        3.95570
H          1.83490        1.28840        3.22990
H          0.54360        0.06060        3.17250
O          2.14020       -1.59530        1.63600
H         -3.67170       -0.47730        1.56740
H         -4.13370       -2.10950        1.10930
Pd        -0.46010        0.68780       -0.09860
Na         0.45390       -2.63320        0.50440
C         -1.26350        2.59370        0.97690
O          0.23790        1.93450       -1.46730
H         -2.51530        1.01310        1.47830
C         -0.99520        3.91050        0.30990
H         -1.53180        4.68530        0.87560
H          0.06770        4.17250        0.34820
H         -1.33700        3.94510       -0.72540
H         -0.76690        2.45000        1.93680
H          0.69470        2.63310       -0.97230
59
IN12a   SCF Done:  E(RM06) =  -1501.2569822
C         -2.25569       -0.05254        1.27140
C         -3.71704        0.39640        0.94796
C         -1.77360       -1.24039        0.46759
C         -1.38134       -1.19669       -0.86598
O         -2.12772        1.94434       -1.92767
H         -2.20667       -0.31984        2.33285
H         -1.59930        0.80984        1.12874
H          0.43169       -2.50027        0.71340
C         -3.81324        1.04413       -0.46418
C         -4.14811        1.38987        2.04237
H         -5.15740        1.76894        1.83910
H         -4.16465        0.89742        3.02255
H         -3.47004        2.24439        2.09440
C         -4.67083       -0.81190        0.98240
H         -4.62404       -1.31688        1.95539
H         -5.70614       -0.48854        0.81954
H         -4.42644       -1.54757        0.20701
C         -2.73770        2.07957       -0.81745
O         -2.47682        3.01070        0.00839
H         -3.79173        0.26580       -1.23232
H         -4.79140        1.53795       -0.54202
Pd         0.44001       -1.01560        0.32366
Na        -0.34090        3.05929       -0.88360
C         -1.40871       -2.37572       -1.80551
H         -1.37407       -0.23606       -1.37763
C         -2.69484       -2.30456       -2.64155
H         -2.71642       -3.12953       -3.36345
H         -3.57116       -2.38232       -1.98868
H         -2.74986       -1.36145       -3.19555
O         -1.34569       -3.59441       -1.06444
H         -1.47837       -4.31936       -1.69722
H         -0.54481       -2.30024       -2.48260
H         -2.00648       -2.21837        0.87955
N          2.49401       -0.52420        0.99386
C          2.26140       -0.31721        2.38360
O          2.00634        0.80195        2.80084
C          2.38666       -1.53938        3.25356
H          3.41842       -1.58337        3.62500
H          1.71565       -1.44331        4.10952
H          2.17218       -2.46233        2.70934
C          2.96891        0.66839        0.22473
H          3.66094        1.22499        0.86256
C          1.78239        1.59861       -0.07389
O          0.62071        1.06628       -0.22601
O          1.97674        2.82609       -0.20860
C          3.74475        0.24574       -1.06874
C          4.98582       -0.57752       -0.66436
C          2.86856       -0.57152       -2.03422
C          4.23202        1.51834       -1.78876
H          5.61043       -0.02530        0.04743
H          4.73540       -1.54789       -0.21778
H          5.58893       -0.78863       -1.55416
H          1.98635       -0.00496       -2.35141
H          3.44787       -0.82595       -2.92897
H          2.52404       -1.51084       -1.58482
H          4.87071        1.23351       -2.63208
H          3.39919        2.10876       -2.18011
H          4.81792        2.15753       -1.11853
H          3.04542       -1.36280        0.82106
64
IN11b   SCF Done:  E(RM06) =  -1653.891863
C          2.41060       -0.04428        0.41923
C          3.72259       -0.82566        0.66432
C          2.39360        0.93517       -0.77373
C          1.00078        1.23688       -1.36358
O          2.22837       -2.10782       -2.06696
H          2.17239        0.51802        1.33195
H          1.60475       -0.77634        0.31027
H          2.87053        1.87157       -0.46249
C          4.04764       -1.77952       -0.53051
C          3.53488       -1.63986        1.95896
H          4.42065       -2.25105        2.17194
H          3.37586       -0.96887        2.81290
H          2.67063       -2.30696        1.88601
C          4.90735        0.13803        0.84661
H          4.72448        0.82325        1.68444
H          5.83055       -0.41518        1.06005
H          5.08021        0.74095       -0.05226
C          2.81855       -2.53985       -1.02512
O          2.38891       -3.51978       -0.33385
H          4.45526       -1.20040       -1.36428
H          4.81556       -2.49146       -0.20677
Pd        -0.48738        0.80043       -0.06392
Na         0.28171       -2.97966       -1.14068
C          0.84324        2.66207       -1.84648
H          0.77497        0.56438       -2.19731
O          1.08887        3.66111       -0.76921
H          3.00181        0.53083       -1.59131
N         -2.01102       -0.37876        1.41747
C         -0.95595       -0.98200        2.09629
O         -0.51848       -2.07690        1.73425
C         -0.38779       -0.22136        3.26734
H         -0.81703       -0.63323        4.18884
H          0.69356       -0.37588        3.29433
H         -0.61057        0.84781        3.22267
C         -2.82206       -1.22173        0.51619
H         -3.11990       -2.12351        1.06048
C         -1.93129       -1.71547       -0.63487
O         -1.00185       -0.94188       -1.09816
O         -2.09411       -2.87068       -1.07916
C         -4.12637       -0.50756        0.03973
C         -5.01182       -0.22013        1.26909
C         -3.84034        0.80415       -0.71235
C         -4.88896       -1.46771       -0.89374
H         -5.21592       -1.13839        1.83205
H         -4.56215        0.50830        1.95482
H         -5.97005        0.19877        0.94220
H         -3.22426        0.63077       -1.60076
H         -4.78652        1.25141       -1.03848
H         -3.32791        1.53720       -0.07857
H         -5.85539       -1.02608       -1.16061
H         -4.33812       -1.65690       -1.82029
H         -5.07767       -2.43169       -0.40764
H         -2.50529        0.34365        1.93321
C          0.64607        3.53420        0.46264
C          0.95314        4.72367        1.31985
H          2.02138        4.95284        1.25992
H          0.40297        5.59033        0.93725
H          0.66459        4.52700        2.35267
O          0.03150        2.55596        0.92541
C         -0.48109        3.00227       -2.51357
H         -0.47204        4.03444       -2.87696
H         -0.63509        2.33161       -3.36529
H         -1.31697        2.87427       -1.81825
H          1.67028        2.89859       -2.52540
59
IN11a   SCF Done:  E(RM06) =  -1501.261116
C          2.56940       -0.24060        1.31200
C          3.88860       -0.64690        0.60470
C          1.96030        1.14160        1.00600
C          1.38590        1.40000       -0.35070
O          1.93690       -1.21730       -2.48860
H          2.75260       -0.26920        2.39370
H          1.82010       -1.01110        1.10740
H          1.07800        1.25470        1.75030
C          3.72340       -0.86420       -0.92750
C          4.37320       -1.95250        1.26750
H          5.31150       -2.29070        0.81040
H          4.55700       -1.80180        2.33870
H          3.63340       -2.74910        1.15140
C          4.96310        0.43590        0.81300
H          5.12830        0.62020        1.88220
H          5.91840        0.12260        0.37410
H          4.68020        1.38570        0.34510
C          2.48990       -1.63660       -1.41890
O          2.05530       -2.63080       -0.75940
H          3.73480        0.09790       -1.44830
H          4.60710       -1.41010       -1.28780
Pd        -0.35790        0.81730        0.45110
Na        -0.04680       -2.19940       -1.76760
C          1.36000        2.81300       -0.88430
H          1.60270        0.68280       -1.13850
C          2.74550        3.23510       -1.38780
H          2.70130        4.25450       -1.78980
H          3.47280        3.21250       -0.56900
H          3.08990        2.56700       -2.18440
O          0.90310        3.68750        0.16020
H          0.91350        4.59160       -0.19580
H          0.65370        2.84240       -1.72760
H          2.58300        1.97680        1.34760
N         -2.22830       -0.50420        1.25990
C         -1.35880       -1.51860        1.64100
O         -1.06470       -2.42700        0.85770
C         -0.79930       -1.44080        3.03910
H         -1.25190       -2.24230        3.63440
H          0.27860       -1.61870        2.99800
H         -0.99700       -0.48160        3.52410
C         -3.08910       -0.72540        0.07800
H         -3.56920       -1.70300        0.18280
C         -2.20950       -0.82400       -1.18220
O         -1.21600       -0.00920       -1.31580
O         -2.45650       -1.70880       -2.02840
C         -4.21370        0.34980       -0.04140
C         -5.14710        0.23400        1.18040
C         -3.65330        1.78020       -0.13130
C         -5.03180        0.04540       -1.31130
H         -5.54310       -0.78330        1.28030
H         -4.64860        0.50060        2.12040
H         -5.99400        0.91940        1.06320
H         -3.00830        1.90250       -1.00690
H         -4.48250        2.49190       -0.21740
H         -3.07510        2.05250        0.75980
H         -5.88760        0.72700       -1.36830
H         -4.43660        0.17880       -2.22070
H         -5.41400       -0.98180       -1.30290
H         -2.64040        0.02410        2.02340
64
IN10b   SCF Done:  E(RM06) =  -1653.890425
C          2.91409       -0.46502        1.41665
C          3.89719       -1.36510        0.62490
C          2.79933        1.01999        1.03843
C          2.34380        1.38278       -0.36869
O          1.00768       -1.39838       -1.13138
H          3.23289       -0.49296        2.46735
H          1.91538       -0.91904        1.39760
H          3.77328        1.51173        1.19638
H          2.11916        1.49385        1.75693
C          3.41286       -1.66590       -0.82887
C          4.03226       -2.69214        1.39728
H          4.68059       -3.39568        0.86134
H          4.47022       -2.51483        2.38694
H          3.05869       -3.17316        1.53881
C          5.28342       -0.70561        0.52489
H          5.66308       -0.45004        1.52193
H          6.00272       -1.38702        0.05453
H          5.25494        0.21288       -0.07223
C          1.99916       -2.19882       -0.89378
O          1.77552       -3.42145       -0.70839
H          3.48644       -0.77242       -1.44906
H          4.07474       -2.42662       -1.25591
Pd         0.54772        0.60256       -0.85874
Na        -0.49393       -3.03841       -0.32212
C          1.93406        2.84816       -0.51241
O          0.35668        3.54936        1.66895
C         -0.23240        3.18606        0.67441
C         -1.71673        3.14002        0.48002
H         -2.01076        3.97557       -0.16624
H         -2.00684        2.21386       -0.01963
H         -2.21459        3.23775        1.44591
O          0.42599        2.78654       -0.47373
H          3.06010        1.09817       -1.14193
N         -2.55488       -0.25176        1.39292
C         -1.36820       -0.64439        1.88897
O         -0.82828       -1.71688        1.53499
C         -0.69773        0.27420        2.87892
H          0.15102        0.75362        2.38001
H         -1.36433        1.05171        3.26134
H         -0.30588       -0.31696        3.71112
C         -3.19564       -0.96924        0.29360
H         -3.27685       -2.01774        0.59470
C         -2.27692       -0.93893       -0.95910
O         -1.71925        0.16642       -1.25400
O         -2.13196       -2.02361       -1.58505
C         -4.64377       -0.46336        0.01950
C         -5.48507       -0.65065        1.29666
C         -4.68359        1.01547       -0.40741
C         -5.24718       -1.32674       -1.10468
H         -5.47298       -1.69622        1.62745
H         -5.12160       -0.02907        2.12250
H         -6.52644       -0.36804        1.10331
H         -4.08972        1.18887       -1.30929
H         -5.71932        1.30635       -0.61773
H         -4.31399        1.68568        0.37733
H         -6.29607       -1.05093       -1.26166
H         -4.71798       -1.18663       -2.05313
H         -5.21056       -2.39272       -0.85050
H         -2.88626        0.67403        1.63190
C          2.29506        3.49842       -1.82976
H          1.93877        2.89676       -2.67288
H          1.86754        4.50371       -1.89846
H          3.38572        3.57846       -1.89634
H          2.24618        3.46270        0.33401
59
IN10a-1   SCF Done:  E(RM06) =  -1501.242664
C         -3.23950       -0.07070        0.58480
C         -3.37830        1.36920        0.00070
C         -2.99870       -1.28910       -0.38490
C         -1.69700       -1.99650       -0.00130
O         -0.58820        1.87850        1.16240
H         -4.14870       -0.28180        1.16030
H         -2.49830       -0.03090        1.43780
H         -2.91290       -0.90890       -1.40900
C         -2.12180        1.89170       -0.75370
C         -3.71920        2.31980        1.16500
H         -3.80110        3.35210        0.80290
H         -4.67810        2.04600        1.62140
H         -2.94860        2.29440        1.94110
C         -4.54910        1.40140       -1.00250
H         -5.46770        1.02690       -0.54110
H         -4.72720        2.43010       -1.33730
H         -4.34640        0.78950       -1.88770
C         -0.90930        2.40560        0.03620
O         -0.21660        3.31840       -0.49640
C          2.11620       -0.47370        0.37710
O          2.12740        0.46150        1.20920
O          1.12620       -1.26180        0.15900
C          3.35340       -0.68350       -0.52860
H          3.01020       -1.11300       -1.47150
C          4.40060       -1.66330        0.08150
C          4.90330       -1.18680        1.45760
C          3.73800       -3.04480        0.23990
C          5.58740       -1.78320       -0.89110
H          5.41160       -0.21640        1.40430
H          4.08470       -1.10240        2.17960
H          5.62820       -1.90850        1.85080
H          3.34730       -3.40980       -0.71740
H          4.47590       -3.76880        0.60350
H          2.91090       -3.01880        0.95670
H          6.30610       -2.51960       -0.51340
H          5.25300       -2.11220       -1.88240
H          6.11260       -0.82980       -1.00780
N          3.92820        0.64420       -0.80060
H          4.46470        1.01670       -0.02100
C          3.17220        1.61890       -1.38260
C          2.17950        1.21460       -2.44580
H          1.27700        0.80430       -1.97280
H          1.89430        2.10130       -3.01390
H          2.58430        0.44950       -3.11400
O          3.28510        2.80830       -1.02180
H         -1.74270        1.11220       -1.43060
H         -2.43030        2.71880       -1.40090
Pd        -0.71240       -0.48690        0.81110
Na         1.62790        2.70810        0.80350
H         -1.11160       -2.39120       -0.83510
C         -4.16370       -2.29700       -0.35430
H         -4.24370       -2.68380        0.67500
C         -3.94780       -3.46300       -1.31730
H         -3.82430       -3.09000       -2.34090
H         -3.06350       -4.05080       -1.04900
H         -4.81620       -4.13240       -1.29710
O         -5.36690       -1.59530       -0.69170
H         -6.10300       -2.21880       -0.57610
H         -1.82270       -2.74860        0.78780
59
IN10a   SCF Done:  E(RM06) =  -1501.2648044
C         -3.85610       -0.28550       -0.78420
C         -3.89370       -1.29900        0.38810
C         -3.54620        1.19920       -0.50160
C         -2.22580        1.51260        0.16960
O         -0.90120       -1.30860       -0.80210
H         -4.85160       -0.30450       -1.24790
H         -3.15820       -0.65100       -1.54410
H         -4.34240        1.62690        0.12790
H         -3.60060        1.72770       -1.45790
C         -2.50130       -1.61340        1.01340
C         -4.47840       -2.61670       -0.15960
H         -4.51100       -3.38620        0.62110
H         -5.49970       -2.46630       -0.52950
H         -3.87500       -3.00570       -0.98920
C         -4.79950       -0.77640        1.51690
H         -5.79610       -0.52940        1.13040
H         -4.91990       -1.53200        2.30270
H         -4.38450        0.12550        1.98210
C         -1.44380       -2.11970        0.04870
O         -1.08050       -3.32260        0.08720
C          2.40190       -0.29560       -1.26180
O          1.40120        0.30290       -1.77720
O          2.77850       -1.44800       -1.59950
C          3.18080        0.51490       -0.18140
H          3.28970        1.50800       -0.62950
C          4.61930        0.05110        0.20010
C          4.65530       -1.31550        0.90620
C          5.47810        0.00900       -1.07820
C          5.21920        1.10990        1.14940
H          4.06400       -1.30610        1.82760
H          4.27370       -2.10870        0.26010
H          5.68960       -1.56020        1.17760
H          5.46880        0.97900       -1.59210
H          6.51900       -0.22250       -0.82280
H          5.12110       -0.75100       -1.77730
H          6.26240        0.86190        1.37740
H          5.20340        2.10920        0.69550
H          4.67490        1.15800        2.09920
N          2.31930        0.74230        0.99040
H          2.36310        1.66490        1.40200
C          1.54530       -0.16930        1.61040
C          0.75870        0.31660        2.80640
H         -0.30680        0.18140        2.59450
H          1.00810       -0.30970        3.66900
H          0.94560        1.36430        3.05510
O          1.44880       -1.35260        1.23000
H         -2.10250       -0.72920        1.51360
H         -2.64090       -2.38300        1.77840
Pd        -0.57230        0.78270       -0.72380
Na         1.06740       -2.63350       -0.63300
C         -1.57900        2.84420       -0.02260
H         -2.17170        1.18310        1.20920
O         -2.25000        3.65790       -0.95570
H         -1.73440        4.47560       -1.06120
C         -1.19850        3.58610        1.25930
H         -0.59080        4.46740        1.02810
H         -2.11100        3.90770        1.77200
H         -0.62520        2.92880        1.92010
H         -0.50380        2.59800       -0.50420
59
IN9a-1   SCF Done:  E(RM06) =  -1501.262439
C          3.14220       -0.47500       -0.57140
C          4.04600        0.52580        0.17750
C          1.23250       -2.84350       -0.07650
C          1.73470       -2.50140        1.17040
O          1.12400        1.43170       -0.26580
H          3.62960       -1.45380       -0.63560
H          2.92570       -0.12760       -1.59090
H          1.92100       -3.05240       -0.89520
C          3.26860        1.75110        0.74890
C          5.10020        1.03480       -0.83010
H          5.84760        1.66220       -0.32810
H          5.62400        0.19690       -1.30570
H          4.62800        1.63330       -1.61860
C          4.75390       -0.17150        1.35110
H          5.39040       -0.98960        0.99210
H          5.38910        0.53440        1.90040
H          4.02430       -0.58860        2.05490
C          2.13710        2.23640       -0.13830
O          2.15010        3.35000       -0.69980
C         -1.67650        0.03570       -0.00510
O         -1.40670        0.35360       -1.19450
O         -0.91280       -0.59050        0.79710
C         -3.03520        0.50490        0.57210
H         -2.95290        0.51550        1.66000
C         -4.21800       -0.43750        0.20220
C         -4.49920       -0.46200       -1.31210
C         -3.85430       -1.86410        0.65870
C         -5.47560        0.03290        0.95370
H         -4.82030        0.51530       -1.69210
H         -3.61800       -0.77740       -1.87890
H         -5.31080       -1.16870       -1.52010
H         -3.57520       -1.88720        1.71860
H         -4.71430       -2.52880        0.51900
H         -3.01900       -2.27120        0.07810
H         -6.31980       -0.63000        0.73030
H         -5.31320        0.02180        2.03840
H         -5.75970        1.04970        0.66250
N         -3.25350        1.89030        0.10630
H         -3.51460        1.93450       -0.87590
C         -2.34720        2.86390        0.40720
C         -1.71240        2.86300        1.77480
H         -0.84650        2.18820        1.76100
H         -1.35580        3.87100        1.99540
H         -2.39800        2.52420        2.55510
O         -2.02460        3.71660       -0.44900
H          2.81040        1.46580        1.70410
H          3.96440        2.57320        0.93860
Pd         1.24870       -0.65120        0.13670
Na        -0.38670        2.41000       -1.63240
H          2.80370       -2.48560        1.35970
C         -0.16400       -3.38050       -0.26850
H         -0.79500       -3.04530        0.56230
C         -0.13550       -4.91180       -0.30700
H          0.50940       -5.26500       -1.11960
H          0.23370       -5.31900        0.64070
H         -1.14890       -5.29600       -0.47540
O         -0.67070       -2.85350       -1.50400
H         -1.60110       -3.12560       -1.57340
H          1.09090       -2.53460        2.04810
59
IN9a   SCF Done:  E(RM06) =  -1501.259404
C         -2.96160       -0.49230       -0.26500
C         -3.19500       -1.75600        0.58430
C         -1.93060        1.94510        1.36210
C         -1.85510        2.49080        0.09230
O         -0.42580       -1.46100       -0.69960
H         -3.76000        0.23630       -0.11560
H         -2.89140       -0.73640       -1.33300
H         -1.09760        2.04560        2.05350
H         -2.88680        1.66060        1.78880
C         -1.89360       -2.57670        0.83510
C         -4.20170       -2.64490       -0.17810
H         -4.49940       -3.50770        0.43120
H         -5.10680       -2.08030       -0.43270
H         -3.76200       -3.02190       -1.10960
C         -3.78340       -1.37120        1.95230
H         -4.75490       -0.87620        1.83270
H         -3.93060       -2.25850        2.58050
H         -3.11470       -0.68460        2.48480
C         -0.92890       -2.60540       -0.33640
O         -0.59340       -3.66340       -0.90360
C          1.88500        0.65640       -0.25260
O          1.81680        0.30130       -1.46020
O          0.94690        1.18940        0.42160
C          3.20480        0.37700        0.51670
H          2.95470        0.27910        1.57420
C          4.25380        1.52110        0.38950
C          4.70470        1.73150       -1.06820
C          3.61900        2.82430        0.91100
C          5.47300        1.17280        1.26170
H          5.22460        0.85450       -1.47260
H          3.85720        1.95820       -1.72270
H          5.40710        2.57130       -1.11720
H          3.24920        2.70370        1.93620
H          4.36660        3.62570        0.91180
H          2.78060        3.14720        0.28500
H          6.20900        1.98430        1.22080
H          5.18050        1.03250        2.30950
H          5.96390        0.25570        0.91990
N          3.73580       -0.91490        0.04660
H          4.13020       -0.86630       -0.88950
C          3.03640       -2.06950        0.22500
C          2.24760       -2.24380        1.49910
H          1.31620       -1.66870        1.42630
H          1.99290       -3.29860        1.61290
H          2.79870       -1.88890        2.37440
O          3.02920       -2.94680       -0.66650
H         -1.34360       -2.12230        1.66960
H         -2.14910       -3.60100        1.12080
Pd        -1.15730        0.38060        0.04190
Na         1.34010       -1.90330       -2.03990
C         -3.03930        2.83060       -0.78520
C         -2.99210        4.31310       -1.17330
H         -2.08190        4.54040       -1.73920
H         -3.85730        4.55850       -1.79940
H         -3.01810        4.94310       -0.27710
H         -0.92670        2.96810       -0.21500
O         -4.24910        2.53240       -0.08190
H         -4.97570        2.62030       -0.72070
H         -2.98660        2.22600       -1.70300
46
IN8a   SCF Done:  E(RM06) =  -1268.862223
N          3.17040        1.17270        0.14260
C          2.54980        2.15460       -0.55600
O          1.97860        3.09600        0.04290
C          2.54780        2.07460       -2.06020
H          1.74180        1.40300       -2.38210
H          2.34800        3.06830       -2.46530
H          3.49030        1.68880       -2.45710
C          3.21320       -0.22220       -0.31940
H          3.75370       -0.26140       -1.26860
C          1.77490       -0.73730       -0.58590
O          0.82500       -0.11210        0.01210
O          1.61330       -1.70640       -1.35400
C          3.98440       -1.11850        0.70470
C          5.36120       -0.48740        0.98610
C          3.19820       -1.26100        2.02260
C          4.20370       -2.51680        0.09840
H          5.92190       -0.33730        0.05560
H          5.27740        0.47990        1.49190
H          5.94760       -1.15080        1.63230
H          2.22960       -1.74770        1.86250
H          3.76960       -1.87380        2.72880
H          3.01450       -0.29470        2.50820
H          4.79780       -3.12600        0.78930
H          3.25820       -3.03280       -0.08560
H          4.74750       -2.45450       -0.85180
H          3.04740        1.27970        1.14610
Pd        -1.25090       -0.74940       -0.59320
C         -3.19110       -1.15350       -0.84070
C         -4.06450       -0.59030        0.28820
C         -5.52370       -1.02000        0.02150
H         -5.61000       -2.11290        0.02070
H         -6.19070       -0.62810        0.79980
H         -5.87580       -0.64830       -0.94800
C         -3.62510       -1.14420        1.65780
H         -2.60750       -0.82600        1.91830
H         -4.29900       -0.79580        2.44960
H         -3.64180       -2.24050        1.65330
C         -4.01830        0.96250        0.30980
H         -4.66400        1.34050        1.10760
H         -4.40120        1.34060       -0.64720
C         -2.63160        1.55670        0.48710
O         -2.34880        2.32000        1.43270
O         -1.73390        1.27670       -0.42490
Na         0.05850        2.02060        0.81400
H         -3.48670       -0.75570       -1.82070
H         -3.21120       -2.25540       -0.85750
54
IN7a   SCF Done:  E(RM06) =  -1497.916011
N         -3.13160       -1.61240        0.46120
C         -2.61100       -2.77080       -0.01510
O         -1.96510       -3.53030        0.74340
C         -2.80290       -3.09670       -1.47280
H         -2.11700       -2.48940       -2.07750
H         -2.56700       -4.14980       -1.63260
H         -3.82200       -2.88290       -1.80710
C         -3.25140       -0.40360       -0.36110
H         -3.87620       -0.62570       -1.22890
C         -1.87010        0.00980       -0.92080
O         -0.87530       -0.25380       -0.11400
O         -1.78310        0.53650       -2.02980
C         -3.93480        0.76000        0.42850
C         -5.35980        0.31270        0.80270
C         -3.15790        1.13270        1.70630
C         -4.01910        1.99950       -0.48200
H         -5.94150        0.06100       -0.09220
H         -5.35050       -0.56200        1.46140
H         -5.87780        1.12300        1.32810
H         -2.12400        1.41840        1.49370
H         -3.65020        1.98350        2.19070
H         -3.14220        0.31830        2.44130
H         -4.59860        2.78160        0.02110
H         -3.02890        2.40640       -0.70830
H         -4.51480        1.76530       -1.43110
H         -2.89000       -1.44370        1.43380
Pd         0.97060        0.47590       -0.60790
C          3.75110        0.97470       -0.88000
C          4.42400        0.02160        0.12150
C          5.94480        0.09520       -0.12060
H          6.31130        1.11580        0.04020
H          6.48030       -0.57030        0.56630
H          6.19640       -0.19940       -1.14670
C          4.10680        0.45930        1.56020
H          3.02690        0.44200        1.75480
H          4.59530       -0.20000        2.28680
H          4.45940        1.48250        1.73580
C          4.00060       -1.46010       -0.10710
H          4.66140       -2.09860        0.48560
H          4.14020       -1.70650       -1.16600
C          2.57990       -1.83140        0.27170
O          2.34690       -2.50020        1.29790
O          1.59640       -1.49670       -0.53560
H          2.73010        1.28300       -0.53710
C          0.04190        2.91350        0.47010
C         -0.64160        4.26000        0.36150
H         -1.72550        4.09140        0.35630
H         -0.39070        4.87450        1.22940
H         -0.37260        4.77730       -0.56250
O          0.31340        2.40430        1.56610
O          0.26850        2.34510       -0.69020
Na         0.02570       -2.40100        1.00250
H          3.70190        0.56830       -1.89340
H          4.26080        1.94420       -0.91540
45
IN6a-1   SCF Done:  E(RM06) =  -1106.657267
N          1.59380        1.06740        0.08830
C          1.51590        2.11720       -0.82500
O          1.99330        2.00630       -1.95290
C          0.82860        3.36370       -0.32420
H         -0.05790        3.12280        0.26930
H          1.52750        3.92030        0.31300
H          0.55150        3.98920       -1.17470
C          2.61580        0.01930       -0.13960
H          3.50620        0.50140       -0.55400
C          2.15370       -0.99050       -1.21690
O          0.88750       -1.23830       -1.34960
O          3.02450       -1.55290       -1.89940
C          3.03750       -0.66560        1.20310
C          3.62750        0.40460        2.14550
C          1.85640       -1.37120        1.89340
C          4.13970       -1.70350        0.91580
H          4.46000        0.93410        1.66690
H          2.88830        1.14990        2.46210
H          4.00690       -0.07350        3.05570
H          1.41820       -2.13790        1.24580
H          2.20500       -1.85930        2.81130
H          1.06100       -0.67090        2.17220
H          4.51580       -2.10520        1.86370
H          3.76620       -2.53890        0.31810
H          4.98220       -1.25340        0.37850
H          1.45260        1.34640        1.05520
Pd        -0.45740       -0.02620       -0.35490
C         -1.99000       -1.22700       -0.87440
H         -1.58510       -2.24720       -0.84230
H         -2.19700       -0.96680       -1.92290
C         -3.26160       -1.11200       -0.02950
C         -4.34790       -1.99360       -0.68790
H         -4.01400       -3.03630       -0.75310
H         -5.27780       -1.97240       -0.10490
H         -4.57690       -1.64740       -1.70330
C         -3.02890       -1.61420        1.40750
H         -2.26460       -1.02230        1.92220
H         -3.95440       -1.55940        1.99480
H         -2.69460       -2.65900        1.40010
C         -3.77690        0.34290       -0.01640
H         -4.79000        0.38560        0.39720
H         -3.83840        0.70710       -1.05270
C         -2.93340        1.35100        0.75770
O         -3.49510        2.24670        1.41580
O         -1.63830        1.27550        0.69080
54
IN6a   SCF Done:  E(RM06) =  -1497.942992
N         -1.80000       -1.13270        0.37820
C         -1.34880       -2.42940       -0.06030
O         -1.70110       -2.85490       -1.14430
C         -0.48100       -3.16570        0.91980
H         -1.14150       -3.70240        1.61360
H          0.13490       -3.89210        0.38730
H          0.14320       -2.48410        1.50160
C         -3.10820       -0.67280       -0.19660
H         -3.72710       -1.55720       -0.36510
C         -2.85580       -0.03940       -1.57440
O         -1.67410        0.48750       -1.79150
O         -3.75090       -0.01770       -2.41920
C         -3.87210        0.26030        0.79970
C         -4.16930       -0.53010        2.09100
C         -3.07360        1.53060        1.14160
C         -5.21630        0.66140        0.16200
H         -4.70920       -1.45840        1.87130
H         -3.26430       -0.78620        2.65620
H         -4.79290        0.07780        2.75550
H         -2.84150        2.11270        0.24320
H         -3.66440        2.16390        1.81330
H         -2.12950        1.29880        1.64910
H         -5.81010        1.21910        0.89460
H         -5.07620        1.29670       -0.71620
H         -5.79160       -0.22000       -0.14340
H         -1.76100       -1.05430        1.39520
Pd        -0.32190        0.19110       -0.33620
C          4.15050        0.30780       -0.89180
H          5.12050        0.47530       -1.37540
C          4.04330       -1.14240       -0.38850
C          4.19020       -2.10350       -1.58310
H          5.17380       -1.98560       -2.05380
H          4.09220       -3.14900       -1.26430
H          3.42560       -1.90890       -2.34560
C          5.16660       -1.43380        0.62210
H          5.12020       -0.75790        1.47930
H          5.09920       -2.46350        0.99590
H          6.14640       -1.31380        0.14340
C          2.64180       -1.39740        0.22700
H          2.63080       -2.38810        0.70350
H          1.89090       -1.42710       -0.56870
C          2.16330       -0.41870        1.28310
O          2.91730        0.03890        2.16870
O          0.90200       -0.07310        1.29700
H          3.36330        0.53100       -1.61930
H          4.06000        1.02260       -0.06580
C          1.39330        2.55210       -0.65910
C          2.34750        3.40140       -1.47300
H          2.08090        4.45670       -1.36380
H          3.35780        3.26590       -1.06960
H          2.34640        3.12040       -2.52750
O          1.09570        2.89920        0.50680
O          0.96300        1.48940       -1.25370
Na         1.46270        1.87360        2.43300
52
IN5a-1   SCF Done:  E(RM06) =  -1750.349983
N         -3.34740       -1.00120        1.31650
C         -2.63250       -1.57160        2.32590
O         -2.60270       -1.04890        3.45070
C         -1.89450       -2.85840        2.03170
H         -2.45140       -3.52550        1.36750
H         -0.93830       -2.62290        1.54880
H         -1.68840       -3.36570        2.97600
C         -3.24630       -1.33620       -0.10230
H         -3.53520       -2.38220       -0.24260
C         -1.80420       -1.20740       -0.63580
O         -1.08130       -0.33560       -0.00390
O         -1.43360       -1.89300       -1.59640
C         -4.23720       -0.46410       -0.95010
C         -5.66020       -0.63870       -0.38370
C         -3.84560        1.02650       -0.92630
C         -4.23310       -0.95820       -2.40900
H         -5.94750       -1.69700       -0.36000
H         -5.75770       -0.23720        0.63000
H         -6.37770       -0.10680       -1.01920
H         -2.84750        1.19360       -1.34350
H         -4.56370        1.60020       -1.52350
H         -3.85030        1.44940        0.08380
H         -4.99130       -0.41120       -2.98100
H         -3.26560       -0.79770       -2.89140
H         -4.46940       -2.02740       -2.46840
H         -3.67490       -0.06840        1.54460
Pd         0.71470        0.26610       -0.75930
C          4.95230        0.56840        0.80980
C          5.03490       -0.89930        0.35330
C          6.51020       -1.32570        0.26010
H          6.99550       -1.24030        1.23990
H          6.60170       -2.36690       -0.07280
H          7.06120       -0.69280       -0.44630
C          4.30350       -1.79750        1.36530
H          3.25200       -1.51060        1.47150
H          4.33840       -2.85000        1.05820
H          4.77550       -1.71620        2.35180
C          4.41670       -1.07030       -1.07320
H          4.46500       -2.12420       -1.36580
H          4.99110       -0.47400       -1.78960
C          2.99120       -0.62120       -1.12430
O          2.02470       -1.41360       -0.83630
O          2.69820        0.60470       -1.37010
P         -0.18340        2.78380        0.65050
O         -0.08610        2.10780       -0.80890
O          1.04230        2.43700        1.49310
O         -1.51260        2.03960        1.32110
O         -0.55130        4.24850        0.49300
H         -1.53920        1.10960        1.00280
H          3.91620        0.90140        0.93750
H          5.46390        0.69000        1.77200
H          5.43350        1.23550        0.08430
53
IN5a   SCF Done:  E(RM06) =  -1335.715016
N          1.59330       -0.50220        0.88610
C          2.83370       -0.50300        0.03940
C          3.01150        0.87340       -0.63190
O          1.93660        1.59040       -0.83000
O          4.13660        1.24940       -0.97230
Pd         0.24440        0.84160        0.00430
C         -1.66520        2.95170       -0.43410
O         -0.99000        2.04850       -1.08860
C         -1.63350       -1.20310        0.84890
C         -3.08000       -1.59860        1.08940
O         -0.76920       -2.07160        0.60650
O         -1.42840        0.07840        0.87240
H         -3.09450       -2.62050        1.48240
C         -2.76640        3.60050       -1.25470
H         -3.62490        2.91790       -1.28250
H         -3.07920        4.54180       -0.79720
H         -2.44260        3.77140       -2.28520
O         -1.47830        3.26130        0.75280
C         -3.94020       -1.54020       -0.21050
C         -4.02260       -0.10270       -0.75820
C         -3.34680       -2.46610       -1.28690
C         -5.35500       -2.02420        0.15440
H         -4.39640        0.59000        0.00590
H         -3.04750        0.26400       -1.09130
H         -4.70880       -0.06580       -1.61360
H         -3.25740       -3.49550       -0.91860
H         -3.98930       -2.47840       -2.17580
H         -2.35010       -2.13390       -1.59830
H         -6.00800       -2.00930       -0.72710
H         -5.33540       -3.05030        0.54210
H         -5.80710       -1.38120        0.91980
H         -3.51850       -0.92790        1.83590
H          1.01610       -1.35450        0.81510
C          2.82240       -1.68770       -0.98720
C          1.67110       -1.57120       -2.00270
C          4.16490       -1.69190       -1.74430
C          2.70410       -3.01730       -0.21320
H          0.69070       -1.63860       -1.52050
H          1.71880       -0.62670       -2.55570
H          1.74150       -2.39080       -2.72730
H          5.01470       -1.72780       -1.05230
H          4.21290       -2.57810       -2.38680
H          4.27910       -0.80760       -2.37610
H          2.81290       -3.85510       -0.91080
H          3.49060       -3.10360        0.54630
H          1.73410       -3.13810        0.28040
H          3.69770       -0.66170        0.68880
C          1.67170       -0.11630        2.26770
C          2.67850        0.93910        2.63390
H          2.45650        1.29620        3.64050
H          3.68900        0.51370        2.62230
H          2.65610        1.77390        1.92750
O          0.91300       -0.64100        3.06530
46
IN4a-1   SCF Done:  E(RM06) =  -1497.880219
N          1.72240        0.66190        0.69130
C          1.95000        2.09280        0.69420
O          2.69790        2.58280       -0.12790
C          1.21690        2.84140        1.76990
H          0.17280        2.52020        1.83620
H          1.69720        2.62860        2.73370
H          1.27180        3.91160        1.56710
C          2.82080       -0.16840        0.09100
H          3.76260        0.36290        0.24590
C          2.59600       -0.25700       -1.42350
O          1.36440       -0.09410       -1.85450
O          3.52870       -0.49250       -2.18850
C          2.93360       -1.56030        0.79580
C          3.26240       -1.33500        2.28610
C          1.64020       -2.38460        0.66420
C          4.10100       -2.33940        0.15990
H          4.17030       -0.73200        2.40300
H          2.45150       -0.84100        2.83530
H          3.42930       -2.30160        2.77350
H          1.37480       -2.54850       -0.38600
H          1.78110       -3.36400        1.13490
H          0.79040       -1.90000        1.15940
H          4.26470       -3.26460        0.72320
H          3.89400       -2.60620       -0.87930
H          5.02900       -1.75670        0.18400
H          1.44790        0.33880        1.62080
Pd         0.00390        0.43750       -0.49160
C         -2.44280        0.67390       -0.33970
O         -1.66410        0.94370        0.64940
O         -1.87290        0.30810       -1.43050
C         -3.92770        0.72790       -0.20460
H         -4.34820        1.00080       -1.17800
H         -4.17420        1.50830        0.52260
C         -4.54700       -0.62920        0.26320
C         -4.24420       -1.73880       -0.75750
C         -3.99510       -1.02390        1.64330
C         -6.06800       -0.41970        0.35810
H         -4.60950       -1.46850       -1.75540
H         -3.16920       -1.93670       -0.83380
H         -4.73640       -2.67130       -0.45700
H         -4.17640       -0.23440        2.38260
H         -4.48450       -1.93900        1.99680
H         -6.55980       -1.34430        0.68340
H         -6.31520        0.36770        1.08040
H         -6.48950       -0.13580       -0.61370
H         -2.91630       -1.21360        1.60880
60
IN4a   SCF Done:  E(RM06) =  -1979.416418
N          1.80070       -0.13870        1.33910
C          3.11920       -0.07070        0.71710
C          3.11670        0.50340       -0.72330
O          2.16410        0.22070       -1.56570
O          4.11070        1.15800       -1.06970
Pd         0.15190        0.24060       -1.21140
C         -0.17730       -2.58320       -0.74680
O         -0.24770       -2.30300        0.46650
C         -2.98530       -0.51590       -1.04610
C         -4.17750       -0.32700       -0.14010
O         -1.96160        0.35430       -0.85920
O         -2.89920       -1.37820       -1.89930
H         -4.28670        0.73180        0.11640
C         -0.41460       -3.99840       -1.23570
H          0.35290       -4.28790       -1.95970
H         -0.42290       -4.69670       -0.39630
H         -1.38510       -4.03220       -1.74470
O          0.07670       -1.73780       -1.69730
C         -4.10930       -1.17040        1.17260
C         -3.90140       -2.66040        0.84990
C         -2.97040       -0.67320        2.07700
C         -5.45650       -0.98130        1.89130
H         -4.65570       -3.02460        0.14200
H         -2.91070       -2.84400        0.42140
H         -3.98050       -3.25610        1.76730
H         -3.08370        0.39250        2.30760
H         -2.97120       -1.22680        3.02390
H         -1.99210       -0.81660        1.61210
H         -5.46350       -1.53490        2.83800
H         -5.63930        0.07640        2.11710
H         -6.28940       -1.34800        1.27870
H         -5.05320       -0.63790       -0.71750
H          1.18420       -0.91580        1.09000
C          3.86590       -1.44930        0.79340
C          3.96960       -1.85530        2.27550
C          3.13220       -2.55300        0.01040
C          5.29040       -1.29740        0.22710
H          4.50670       -1.09520        2.85650
H          2.98240       -1.99450        2.72720
H          4.51760       -2.80060        2.36680
H          2.94890       -2.25760       -1.02750
H          3.74260       -3.46380        0.00230
H          2.17300       -2.80780        0.46810
H          5.85300       -2.22090        0.40710
H          5.28590       -1.11270       -0.85100
H          5.82800       -0.47230        0.70830
H          3.72170        0.62990        1.29600
C          1.17980        0.88780        1.95680
C          1.95080        2.16070        2.20850
H          1.28440        2.88140        2.68160
H          2.81000        1.97140        2.86210
H          2.31950        2.58260        1.26940
O         -0.01180        0.77140        2.32760
P         -0.74300        3.22430       -0.26480
O         -1.69260        2.24250        0.76410
H         -1.11100        1.81350        1.44620
O         -0.12050        4.30510        0.59930
O          0.39270        2.22090       -0.75400
O         -1.71630        3.61220       -1.36120
H         -2.06230        1.07760       -0.12260
54
IN3a   SCF Done:  E(RM06) =  -1336.148016
N          1.71620       -1.11170       -0.09570
C          3.07890       -0.50830        0.18340
C          2.93000        0.55070        1.28160
O          1.74790        1.11380        1.41060
O          3.87690        0.85840        2.00060
Pd         0.30830        0.43480        0.21020
C         -1.65650        2.66430       -0.08670
O         -0.78340        2.12370        0.68500
C         -2.08520       -1.19210       -0.96150
C         -3.53950       -0.92710       -1.26690
O         -1.23180       -0.14310       -1.15120
O         -1.64570       -2.25730       -0.57760
H         -3.64330       -0.01980       -1.86870
C         -2.26260        3.95320        0.40490
H         -1.53710        4.53290        0.97960
H         -2.64490        4.53670       -0.43540
H         -3.10250        3.70060        1.06410
O         -2.05840        2.16980       -1.18010
C         -4.42950       -0.80420        0.01150
C         -4.37630       -2.09250        0.84920
C         -3.98200        0.39240        0.86810
C         -5.87190       -0.57260       -0.47240
H         -4.64540       -2.96870        0.24720
H         -3.37970       -2.26390        1.26770
H         -5.08460       -2.02290        1.68330
H         -4.05480        1.32740        0.30350
H         -4.61930        0.48020        1.75580
H         -2.94660        0.28200        1.21320
H         -6.54750       -0.46350        0.38440
H         -5.94540        0.33800       -1.07930
H         -6.22650       -1.41570       -1.07750
H         -3.89220       -1.77760       -1.85970
H          1.63700       -1.38960       -1.07630
C          3.75800        0.02590       -1.12380
C          2.93910        1.13700       -1.80230
C          5.14980        0.57610       -0.75440
C          3.95080       -1.15250       -2.10030
H          1.95750        0.78060       -2.13660
H          2.78340        1.98880       -1.13110
H          3.47750        1.49690       -2.68610
H          5.74790       -0.17310       -0.22310
H          5.68190        0.84770       -1.67250
H          5.08200        1.46690       -0.12490
H          4.51850       -0.81090       -2.97250
H          4.50770       -1.97070       -1.62910
H          3.00450       -1.55650       -2.47960
H          3.72880       -1.29690        0.57130
C          1.39810       -2.30390        0.68720
C          1.54410       -2.19680        2.17720
H          1.12600       -3.09500        2.63300
H          2.60340       -2.11830        2.44930
H          1.03790       -1.30530        2.55790
O          1.04330       -3.29940        0.09400
H         -1.68020        0.82830       -1.27810
34
IN2a   SCF Done:  E(RM06) =  -949.901888
N          1.21560        0.91160        0.35290
C          1.43580        2.19930       -0.26900
O          1.67920        2.25720       -1.45730
C          1.33760        3.37000        0.66520
H          0.45350        3.29230        1.30700
H          2.22170        3.37790        1.31540
H          1.30350        4.29420        0.08730
C          1.84860       -0.25350       -0.34860
H          2.77620        0.09510       -0.80890
C          0.91880       -0.69550       -1.47930
O         -0.36800       -0.42940       -1.34590
O          1.33480       -1.30170       -2.46060
C          2.20930       -1.41080        0.64180
C          3.14010       -0.85860        1.74000
C          0.95980       -2.03780        1.28410
C          2.97740       -2.49320       -0.14120
H          4.00700       -0.34650        1.30680
H          2.63250       -0.16280        2.41980
H          3.50540       -1.68660        2.35680
H          0.29240       -2.46610        0.52870
H          1.26110       -2.84170        1.96470
H          0.38820       -1.30470        1.86650
H          3.30880       -3.27270        0.55340
H          2.35370       -2.96210       -0.90620
H          3.86400       -2.07470       -0.63150
H          1.45170        0.94240        1.34670
Pd        -0.87970        0.65540        0.24770
C         -3.57780       -0.61510        0.10760
O         -4.80570       -0.53120        0.20090
C         -2.86970       -1.94720       -0.00750
H         -3.60660       -2.75170       -0.04400
H         -2.24740       -1.96840       -0.90630
H         -2.20830       -2.09700        0.85320
O         -2.85030        0.48770        0.10900
42
IN1a   SCF Done:  E(RM06) =  -1178.965916
N         -1.23800        0.49890        0.86550
C         -1.05490        0.19680        2.26890
O         -1.41740       -0.88790        2.68420
C         -0.42080        1.28510        3.07820
H          0.48760        1.64690        2.58610
H         -1.12110        2.12700        3.15110
H         -0.19360        0.90880        4.07620
C         -2.41300       -0.18730        0.24460
H         -3.20830       -0.23940        0.99240
C         -2.07790       -1.64300       -0.05460
O         -0.78250       -1.81420       -0.49080
O         -2.84250       -2.56980        0.02210
C         -2.98470        0.58570       -0.99380
C         -3.57920        1.91620       -0.49050
C         -1.91850        0.86650       -2.06510
C         -4.11860       -0.25890       -1.60570
H         -4.35110        1.74360        0.26790
H         -2.82150        2.58480       -0.06410
H         -4.03790        2.44760       -1.33100
H         -1.44620       -0.05500       -2.42110
H         -2.39260        1.35570       -2.92300
H         -1.13570        1.53730       -1.69620
H         -4.62520        0.32770       -2.37890
H         -3.74000       -1.17300       -2.07430
H         -4.86030       -0.54250       -0.85060
H         -1.23800        1.50560        0.69330
Pd         0.59650       -0.22600       -0.02910
C          2.18680        2.27330       -0.24090
O          2.76360        3.24330        0.26080
C          2.09820        2.08580       -1.73980
H          2.57600        1.14370       -2.02390
H          1.05090        2.03210       -2.05650
H          2.59000        2.92010       -2.24340
C          3.13700       -1.52260       -0.21400
H         -0.56130       -2.76430       -0.59780
C          4.36880       -1.94410       -0.99140
H          4.91100       -1.04440       -1.30550
H          5.02070       -2.55530       -0.36390
H          4.08950       -2.49560       -1.89390
O          3.06100       -1.64020        1.01530
O          2.19930       -1.01400       -0.97630
O          1.63040        1.37950        0.55470
6
HPO4 2-   SCF Done:  E(RM06) =  -643.218899
P          0.14420        0.01070        0.00000
O          0.51070        1.50240        0.00000
O         -1.56580        0.08150        0.00000
H         -1.89260       -0.83320        0.00000
O          0.51070       -0.74990        1.28930
O          0.51070       -0.74990       -1.28930
28
H-Pd-L1   SCF Done:  E(RM06) =  -722.0480543
N          0.34690        0.83270       -0.23210
C          1.27690        1.62410        0.54500
O          1.20950        1.61230        1.75920
C          2.22600        2.46980       -0.25650
H          3.13860        2.63410        0.31930
H          2.46330        2.02710       -1.22620
H          1.74170        3.44080       -0.42460
C         -0.97170        0.54880        0.44260
H         -1.22150        1.43710        1.02860
C         -0.80840       -0.62770        1.43160
O          0.07220       -1.53050        1.13780
O         -1.54570       -0.66980        2.42650
C         -2.12010        0.32930       -0.59690
C         -2.23210        1.56990       -1.50790
C         -1.90350       -0.92620       -1.45980
C         -3.44550        0.18510        0.17770
H         -2.31030        2.49110       -0.91870
H         -1.38610        1.67170       -2.19940
H         -3.13050        1.48670       -2.12930
H         -1.83330       -1.82800       -0.84250
H         -2.74760       -1.04970       -2.14770
H         -0.99090       -0.85490       -2.06380
H         -4.27470        0.11540       -0.53510
H         -3.45570       -0.71180        0.80170
H         -3.62480        1.05090        0.82560
H          0.23460        1.22530       -1.16740
Pd         1.36350       -0.97550       -0.46350
H          2.23130       -0.42570       -1.61940
7
H2PO4 -   SCF Done:  E(RM06) =  -643.6994192
P         -0.00020       -0.00100       -0.15890
O          0.65200       -1.15420       -0.87930
O         -1.08970       -0.68320        0.88370
H         -1.66900        0.00960        1.24650
O         -0.65420        1.14390       -0.89090
O          1.09200        0.69350        0.87300
H          1.66990        0.00490        1.24590
34
AcO-Pd-L1   SCF Done:  E(RM06) =  -949.9260985
N         -0.69260        0.93970       -0.34320
C         -0.41600        2.23730        0.23990
O         -0.87220        2.51260        1.33130
C          0.42730        3.14120       -0.61220
H          1.30320        2.61340       -1.00200
H         -0.17120        3.47790       -1.46820
H          0.73720        4.00570       -0.02390
C         -1.94420        0.26700        0.14360
H         -2.66220        1.04850        0.40340
C         -1.61700       -0.49280        1.43470
O         -0.36660       -0.86040        1.61020
O         -2.49570       -0.76060        2.25130
C         -2.58680       -0.62350       -0.96930
C         -2.95320        0.27090       -2.17180
C         -1.64670       -1.75400       -1.42320
C         -3.88730       -1.23650       -0.41480
H         -3.60520        1.09690       -1.86470
H         -2.07660        0.69750       -2.67560
H         -3.48660       -0.32480       -2.92040
H         -1.36800       -2.40220       -0.58510
H         -2.15210       -2.37050       -2.17490
H         -0.72590       -1.36880       -1.87640
H         -4.40310       -1.77300       -1.21870
H         -3.69060       -1.94340        0.39490
H         -4.56260       -0.46170       -0.03410
H         -0.63600        0.97990       -1.36220
Pd         0.94920       -0.21620        0.25250
C          3.31120       -0.57130       -0.35410
C          4.74990       -0.73720       -0.70550
H          4.92370       -0.44060       -1.74220
H          5.34700       -0.09340       -0.04810
H          5.05780       -1.77330       -0.54320
O          2.55140        0.24500       -0.99530
O          2.77490       -1.21220        0.61800
8
AcOH   SCF Done:  E(RM06) =  -229.0402594
C         -0.08810        0.12120        0.00000
C          1.39390       -0.12080        0.00000
H          1.67240       -0.70500        0.88350
H          1.67240       -0.70490       -0.88360
H          1.92480        0.83170        0.00010
O         -0.63230        1.21260        0.00000
O         -0.78820       -1.03900        0.00000
H         -1.73970       -0.81260       -0.00000
56
2-TS8b-3   SCF Done:  E(RM06) =  -1424.788711
C         -3.00141       -1.68189       -0.81608
C         -4.28507       -1.77900       -1.68832
H         -4.16094       -1.25171       -2.64036
H         -4.47459       -2.83577       -1.90622
H         -5.15627       -1.36949       -1.16823
C         -1.82257       -2.32774       -1.57017
H         -0.89375       -2.23372       -0.99998
H         -2.02195       -3.39133       -1.73828
H         -1.67479       -1.84768       -2.54422
C         -3.20498       -2.36607        0.54114
H         -3.25626       -3.45359        0.44459
H         -4.13415       -2.03227        1.01990
C         -2.03981       -1.95506        1.42553
O         -1.58035       -2.69735        2.33034
O         -1.55269       -0.80113        1.14887
C         -2.75293       -0.20880       -0.65130
Pd        -0.83936        1.61354       -0.06069
Na         0.46292       -1.48895        2.13199
C         -3.63891        0.74399        0.08021
H         -4.50256        0.94277       -0.57830
H         -4.03370        0.29033        0.99136
C         -2.88061        2.03383        0.40404
H         -2.94372        2.36425        1.44101
C         -2.48450        2.94707       -0.57541
H         -2.21879        0.22876       -1.49261
C          1.87084        0.40817        0.55102
O          1.56732        0.50909        1.77095
O          1.17233        0.82507       -0.42624
C          3.20077       -0.30466        0.20173
H          3.50652       -0.84231        1.10475
C          4.34916        0.68581       -0.15866
C          4.06028        1.48288       -1.44452
C          4.51639        1.66984        1.01466
C          5.65741       -0.11115       -0.32937
H          3.95192        0.83503       -2.32297
H          3.14759        2.07740       -1.34907
H          4.89535        2.16371       -1.64596
H          4.69192        1.13909        1.95780
H          5.37422        2.32595        0.82902
H          3.63189        2.30361        1.14154
H          6.49183        0.57607       -0.51098
H          5.88589       -0.69185        0.57242
H          5.61204       -0.80413       -1.17740
N          2.98157       -1.29627       -0.84910
H          3.42712       -1.17118       -1.74829
C          2.11926       -2.31456       -0.69753
C          1.93059       -3.24248       -1.87129
H          1.99335       -4.27643       -1.51972
H          0.92550       -3.08948       -2.27966
H          2.66433       -3.08183       -2.66583
O          1.48805       -2.48971        0.36899
C         -2.20632        4.40336       -0.28492
H         -1.38912        4.78830       -0.90544
H         -3.09544        5.01365       -0.50467
H         -1.94090        4.55871        0.76620
H         -2.73808        2.72596       -1.61505
64
2-TS7b-3-CMD   SCF Done:  E(RM06) =  -1653.847023
C          3.07026       -0.64151       -0.77428
C          3.81139        0.05343        0.40996
C          2.91349       -2.17723       -0.67943
C          1.47959       -2.48815       -0.30470
O          1.35595       -1.03078        2.98028
H          2.35896        0.28189       -1.59081
H          3.60797       -2.60511        0.04784
H          3.13868       -2.63009       -1.64935
C          3.35824       -0.41459        1.81902
C          3.76870        1.58711        0.28404
H          4.37098        2.04004        1.08068
H          4.18553        1.90664       -0.67702
H          2.75413        1.97121        0.37606
C          5.30088       -0.36781        0.27898
H          5.71558       -0.03757       -0.68100
H          5.89415        0.09344        1.07752
H          5.43369       -1.45295        0.35187
C          1.94399       -0.11303        2.32328
O          1.44102        1.03707        2.12520
C         -1.97446       -0.61997        0.44672
O         -1.29905       -0.38105       -0.61742
O         -1.58698       -1.28648        1.42858
C         -3.37119        0.04866        0.49179
H         -3.69345       -0.01412        1.53466
C         -4.44915       -0.66557       -0.37394
C         -4.50974       -2.14054        0.06605
C         -5.81232       -0.00296       -0.09889
C         -4.14476       -0.59967       -1.88230
H         -3.58023       -2.67279       -0.16330
H         -4.69325       -2.22624        1.14358
H         -5.32468       -2.65146       -0.45889
H         -5.82566        1.04659       -0.41295
H         -6.60110       -0.52629       -0.65152
H         -6.06160       -0.04204        0.96828
H         -4.93022       -1.12914       -2.43366
H         -4.12543        0.42989       -2.26051
H         -3.18527       -1.06594       -2.12119
N         -3.23311        1.46457        0.15767
H         -3.51969        1.77648       -0.76115
C         -2.44879        2.28053        0.88904
C         -2.19034        3.66209        0.34500
H         -2.29830        4.39407        1.15016
H         -1.15174        3.69143       -0.00399
H         -2.85128        3.92640       -0.48502
O         -1.93993        1.90492        1.96650
H          3.52479       -1.49000        1.92600
H          4.03078        0.06893        2.54191
Pd         0.78182       -0.44422       -0.73005
Na        -0.59880        0.27219        2.83635
C          0.54858       -2.74066       -1.28982
O          0.54339        1.65712       -0.97351
C          1.32989        2.11850       -1.85978
C          1.19066        3.56198       -2.25983
H          1.52374        3.70907       -3.28931
H          0.16013        3.90010       -2.13512
H          1.83476        4.15490       -1.59888
O          2.25710        1.41626       -2.38327
H          1.22118       -2.64148        0.74203
H          3.69221       -0.47555       -1.66613
C         -0.80906       -3.32344       -1.06779
H         -1.11485       -3.25885       -0.02290
H         -1.55985       -2.83837       -1.69782
H         -0.77102       -4.38130       -1.36533
H          0.88826       -2.70361       -2.32584
59
2-TS7a-4   SCF Done:  E(RM06) =  -1501.243736
C          3.92790       -0.07040       -0.80240
C          4.10920        0.96340        0.34130
C          3.66780       -1.55450       -0.46020
C          2.43530       -1.92910        0.34680
O          1.06790        1.36510       -0.70740
H          4.85910       -0.06160       -1.38600
H          3.14370        0.28620       -1.47880
H          4.53870       -1.94810        0.08360
H          3.63990       -2.09210       -1.41330
C          2.76960        1.39330        1.01490
C          4.77660        2.21590       -0.26280
H          4.86470        3.01430        0.48380
H          5.78360        1.98030       -0.62780
H          4.19800        2.61010       -1.10710
C          5.02370        0.39610        1.44120
H          5.96840        0.03670        1.01420
H          5.26170        1.16690        2.18430
H          4.55130       -0.44100        1.96810
C          1.78840        2.08360        0.07590
O          1.70830        3.34770        0.08250
H          2.27600        0.52050        1.44890
H          3.00760        2.08990        1.82550
Pd         0.64640       -0.98670       -0.29110
Na        -0.13620        3.21840       -1.30130
C          1.55490       -2.96590       -0.03020
H          2.50130       -1.75570        1.42010
O          1.75970       -3.56390       -1.27470
H          0.99220       -4.12990       -1.46460
C          0.84680       -3.85790        0.96210
H         -0.14990       -4.13940        0.60390
H          1.43100       -4.77860        1.10010
H          0.73610       -3.36030        1.92890
H         -0.37940       -1.50120        0.82730
C         -2.16050       -0.48610        0.37620
O         -1.75710       -1.26540        1.30430
O         -1.49500       -0.20440       -0.65780
C         -3.52570        0.19900        0.57380
H         -3.70390        0.26610        1.64910
C         -4.70390       -0.61920       -0.04310
C         -4.52660       -0.83320       -1.55810
C         -4.76110       -1.99130        0.65430
C         -6.01960        0.13420        0.22570
H         -4.51590        0.10950       -2.11840
H         -3.60080       -1.37210       -1.78380
H         -5.36570       -1.42450       -1.94120
H         -4.85090       -1.88140        1.74130
H         -5.63320       -2.54900        0.29560
H         -3.86930       -2.59110        0.44630
H         -6.86680       -0.45980       -0.13570
H         -6.16090        0.31050        1.29870
H         -6.04910        1.10190       -0.28600
N         -3.46120        1.55700        0.02020
H         -3.76580        1.65370       -0.94390
C         -2.50650        2.45390        0.35670
C         -1.80460        2.31620        1.68480
H         -0.93320        1.66040        1.56030
H         -1.44670        3.30110        1.99120
H         -2.44280        1.89340        2.46440
O         -2.20580        3.38150       -0.43050
59
2-TS7a   SCF Done:  E(RM06) =  -1501.246455
Pd        -0.83200        0.40420       -0.09630
C         -3.74380        0.26890        0.79430
H         -4.66430        0.85750        0.93510
H         -3.38600        0.02010        1.80210
C         -4.16590       -1.04420        0.06710
C         -5.49590       -1.48430        0.72410
H         -6.27160       -0.72270        0.57980
H         -5.86070       -2.42230        0.28850
H         -5.37340       -1.64000        1.80370
C         -4.42920       -0.80530       -1.42890
H         -3.52060       -0.52530       -1.96480
H         -4.82570       -1.71620       -1.89470
H         -5.17180       -0.00890       -1.56610
C         -3.18500       -2.22370        0.29900
H         -3.69780       -3.14970        0.00390
H         -3.00600       -2.33050        1.37670
C         -1.81130       -2.34100       -0.36640
O         -1.12000       -3.34560       -0.03270
O         -1.39330       -1.48870       -1.23600
Na         0.78400       -2.51890       -1.02030
C         -2.76960        1.21080        0.11990
H          0.22630        1.34800        0.78830
H         -3.05000        1.52820       -0.88540
C         -1.91100        2.06330        0.83420
C          2.01990        0.40790        0.44550
O          1.57700        1.39170        1.12390
O          1.27340       -0.31840       -0.27720
C          3.52090        0.08610        0.50900
H          3.83730        0.18540        1.54990
C          4.37040        1.08500       -0.34930
C          3.85090        1.15150       -1.79810
C          4.30230        2.49020        0.27610
C          5.83620        0.61270       -0.33750
H          3.86650        0.17480       -2.29660
H          2.82560        1.53700       -1.84180
H          4.48570        1.82470       -2.38440
H          4.63380        2.47480        1.32100
H          4.96250        3.16570       -0.27940
H          3.29130        2.90390        0.24380
H          6.46090        1.34710       -0.85810
H          6.20980        0.51450        0.68870
H          5.96420       -0.35050       -0.84080
N          3.73180       -1.29650        0.07020
H          3.78290       -1.40830       -0.93920
C          3.11740       -2.35290        0.66840
C          2.85630       -2.28520        2.15060
H          1.94120       -1.70560        2.32870
H          2.69710       -3.29770        2.52540
H          3.67410       -1.80520        2.69420
O          2.76670       -3.34240       -0.00960
C         -1.47510        3.42350        0.31060
H         -0.55700        3.71740        0.84160
C         -2.54900        4.47950        0.56120
H         -2.75720        4.56730        1.63270
H         -2.21680        5.45620        0.19230
H         -3.47630        4.20440        0.04580
O         -1.22530        3.40350       -1.10160
H         -1.87930        1.97740        1.92120
H         -0.67880        2.60900       -1.26340
56
2-IN15b-3   SCF Done:  E(RM06) =  -1424.843546
C         -3.45245       -1.71156       -0.66538
C         -4.58751       -1.42331       -1.64969
H         -4.18859       -1.11240       -2.62211
H         -5.18189       -2.33066       -1.80590
H         -5.25884       -0.63959       -1.28581
C         -2.58303       -2.86953       -1.18904
H         -1.72369       -3.05718       -0.53507
H         -3.17158       -3.79123       -1.25899
H         -2.19685       -2.63211       -2.18658
C         -3.95669       -2.04059        0.75782
H         -4.21936       -3.08884        0.91582
H         -4.81985       -1.42226        1.03640
C         -2.80074       -1.63400        1.63163
O         -2.48317       -1.99395        2.75333
O         -2.03256       -0.73846        0.97587
C         -2.53169       -0.48652       -0.39045
Pd        -0.26561        2.00433       -0.41852
Na         0.04009       -0.86290        2.00315
C         -3.16125        0.90296       -0.43504
H         -3.36726        1.12785       -1.48770
H         -4.12879        0.87565        0.08711
C         -2.31218        2.00173        0.18199
H         -2.30872        1.99596        1.27415
C         -2.03008        3.21425       -0.46666
H         -1.63650       -0.50225       -1.01630
C          2.09301        0.35468        0.52022
O          1.74757        0.59289        1.71115
O          1.62748        0.91796       -0.51963
C          3.14723       -0.75751        0.29384
H          3.20257       -1.32387        1.22847
C          4.57397       -0.20558        0.00051
C          4.63971        0.59084       -1.31586
C          4.97478        0.71844        1.16613
C          5.56153       -1.38672       -0.06083
H          4.38590       -0.02228       -2.18889
H          3.96240        1.44898       -1.29745
H          5.66042        0.96076       -1.46664
H          4.91069        0.19645        2.12820
H          6.00800        1.05792        1.03198
H          4.33536        1.60648        1.21845
H          6.58307       -1.01278       -0.19541
H          5.53355       -1.97252        0.86585
H          5.34545       -2.06216       -0.89638
N          2.68184       -1.67065       -0.74914
H          3.17954       -1.70885       -1.62916
C          1.50651       -2.31457       -0.65893
C          1.07086       -3.12356       -1.85417
H          0.70967       -4.09872       -1.51597
H          0.23261       -2.60548       -2.33293
H          1.86869       -3.26183       -2.58876
O          0.78940       -2.24098        0.36490
C         -1.84041        4.52412        0.27018
H         -2.78453        5.09032        0.30162
H         -1.51326        4.36317        1.30337
H         -1.09940        5.16423       -0.22354
H         -2.37386        3.32354       -1.49899
56
2-IN14b-3   SCF Done:  E(RM06) =  -1424.835052
C          3.10260       -0.87786       -0.10768
C          3.96596        0.28469        0.40954
C          2.66466       -1.99013        0.85742
C          1.27551       -2.31889        0.31636
O          1.57775        1.70211       -0.54581
H          2.56974       -1.61553        1.88055
H          3.34012       -2.85589        0.87775
C          3.16082        1.28785        1.26608
C          4.62138        1.01269       -0.78063
H          5.20159        1.87587       -0.43185
H          5.30546        0.33986       -1.31151
H          3.87441        1.36947       -1.49553
C          5.09298       -0.30057        1.29327
H          5.64586       -1.07691        0.75106
H          5.80340        0.48661        1.57342
H          4.70009       -0.74194        2.21537
C          2.16619        2.15889        0.51432
O          1.89803        3.30826        0.94574
C         -1.88324        0.64698       -0.65436
O         -1.00665       -0.05907       -1.24689
O         -1.72861        1.82461       -0.24493
C         -3.27949       -0.03581       -0.53775
H         -3.53978       -0.28118       -1.57457
C         -4.46916        0.80071        0.02852
C         -4.23660        1.24507        1.48265
C         -4.70820        2.02434       -0.87748
C         -5.73960       -0.07542       -0.02188
H         -4.09651        0.38263        2.14335
H         -3.35530        1.88479        1.56542
H         -5.10864        1.80351        1.84511
H         -4.87759        1.71527       -1.91731
H         -5.59979        2.56876       -0.54378
H         -3.86086        2.71250       -0.86009
H         -6.61390        0.51510        0.27614
H         -5.92264       -0.45717       -1.03487
H         -5.67313       -0.93163        0.65818
N         -3.14135       -1.33405        0.13202
H         -3.75942       -2.06990       -0.18212
C         -2.35533       -1.59214        1.19983
C         -2.42049       -3.00582        1.74200
H         -3.30868       -3.55456        1.41568
H         -1.53172       -3.55516        1.41104
H         -2.40005       -2.96337        2.83432
O         -1.59362       -0.74664        1.70033
H          2.58944        0.74844        2.03447
H          3.84209        1.95914        1.79854
Pd         1.20825       -0.38356       -0.67936
Na        -0.09049        3.26088       -0.26394
C          1.06965       -2.63981       -1.01496
H          0.43659       -2.34882        1.00862
H          3.56117       -1.30933       -1.00456
C         -0.23431       -3.13859       -1.57233
H         -0.41734       -2.72771       -2.57105
H         -0.19457       -4.23222       -1.67243
H         -1.07910       -2.87682       -0.93305
H          1.93942       -2.80239       -1.65152
38
2-IN14a-1   SCF Done:  E(RM06) =  -1134.86047
C          1.77040        0.82080       -1.36180
C          2.48540       -0.55870       -1.36800
C          0.26140        0.87740       -1.34620
C         -0.43040        1.77840       -0.53000
O          0.94500        0.01800        1.45010
H          2.07150        1.33680       -2.28560
H          2.16090        1.42770       -0.53640
C          2.19590       -1.39200       -0.07390
C          3.99800       -0.28300       -1.44740
H          4.55860       -1.22250       -1.51400
H          4.23880        0.31990       -2.33080
H          4.34650        0.25680       -0.55920
C          2.04200       -1.39240       -2.57950
H          2.27660       -0.87020       -3.51480
H          2.55880       -2.35920       -2.59160
H          0.96360       -1.58800       -2.55630
C          2.10220       -0.52420        1.15780
O          3.08940       -0.26090        1.87520
C         -2.64180       -1.83690        0.09370
O         -1.83900       -2.00530        1.06780
O         -2.36650       -0.91290       -0.76480
H          1.25590       -1.94210       -0.18510
H          3.00110       -2.11790        0.06720
Pd        -0.68360       -0.28050        0.25830
Na         1.85210        1.30580        3.07290
C         -1.85620        2.27480       -0.65500
H          0.14590        2.29870        0.23800
C         -1.81470        3.74060       -1.14380
H         -2.84320        4.11930       -1.19240
H         -1.26100        4.36190       -0.42770
H         -1.35450        3.84940       -2.13560
H         -2.33930        1.68330       -1.46840
C         -3.89280       -2.64000       -0.05540
H         -4.71540       -2.08970        0.41750
H         -4.13390       -2.77650       -1.11280
H         -3.78500       -3.60610        0.44280
H         -0.25540        0.47230       -2.21650
O         -2.47120        2.13570        0.57650
59
2-IN13a-4   SCF Done:  E(RM06) =  -1501.265153
C          3.91490       -0.09010       -0.91680
C          4.20200        0.93290        0.21750
C          3.67110       -1.57670       -0.56820
C          2.48220       -1.91630        0.31530
O          0.89930        1.35700       -0.33250
H          4.79000       -0.07390       -1.58240
H          3.07130        0.27590       -1.51600
H          4.58060       -1.98180       -0.09920
H          3.56270       -2.10460       -1.52160
C          2.92630        1.37430        1.00360
C          4.84720        2.17580       -0.42880
H          5.00820        2.96820        0.31210
H          5.81910        1.91950       -0.86780
H          4.21490        2.58640       -1.22400
C          5.19080        0.34240        1.23880
H          6.09500       -0.02380        0.73670
H          5.49610        1.10270        1.96840
H          4.75010       -0.49450        1.79230
C          1.85340        2.05860        0.16420
O          1.91990        3.31000       -0.02530
H          2.48080        0.50880        1.49760
H          3.24340        2.08590        1.77440
Pd         0.70640       -0.96860       -0.21430
Na        -0.09380        3.24710       -1.14970
C          1.51300       -2.91190        0.00340
H          2.64530       -1.75240        1.38250
O          1.68170       -3.61100       -1.21770
H          0.81290       -3.96980       -1.46240
C          0.87800       -3.77950        1.07250
H         -0.13220       -4.09270        0.78020
H          1.47460       -4.69130        1.23170
H          0.80330       -3.24130        2.02290
H         -0.98210       -1.62060        1.12560
C         -2.26520       -0.51020        0.32220
O         -1.91260       -1.29990        1.33240
O         -1.54990       -0.32100       -0.65990
C         -3.60540        0.19870        0.50920
H         -3.81020        0.24850        1.58070
C         -4.78820       -0.57910       -0.15670
C         -4.58260       -0.75600       -1.67250
C         -4.88780       -1.96670        0.50380
C         -6.08820        0.20110        0.10830
H         -4.53700        0.20050       -2.20660
H         -3.66780       -1.31450       -1.89560
H         -5.42900       -1.31470       -2.08660
H         -4.99250       -1.88410        1.59170
H         -5.76680       -2.49280        0.11620
H         -4.00920       -2.58500        0.29070
H         -6.94060       -0.36000       -0.29040
H         -6.24880        0.34720        1.18300
H         -6.08040        1.18410       -0.37400
N         -3.47580        1.55780       -0.02050
H         -3.73820        1.68140       -0.99410
C         -2.54020        2.44620        0.39340
C         -1.91480        2.27460        1.75470
H         -1.03100        1.63020        1.66140
H         -1.58180        3.25350        2.10570
H         -2.59290        1.82990        2.48650
O         -2.19840        3.38960       -0.35390
59
2-IN13a   SCF Done:  E(RM06) =  -1501.265361
Pd        -1.01820        0.38820       -0.42690
C         -3.74610        0.40000        0.82480
H         -4.67520        0.97020        0.98660
H         -3.29660        0.26260        1.81770
C         -4.16960       -0.99710        0.27040
C         -5.44340       -1.40920        1.04430
H         -6.26060       -0.70420        0.84990
H         -5.78400       -2.40840        0.74580
H         -5.26330       -1.42450        2.12700
C         -4.52310       -0.92570       -1.22420
H         -3.65510       -0.67720       -1.83720
H         -4.91310       -1.89130       -1.57050
H         -5.29920       -0.16940       -1.39840
C         -3.13020       -2.11430        0.56940
H         -3.59110       -3.07270        0.28370
H         -2.98000       -2.17040        1.65300
C         -1.73430       -2.18910       -0.06070
O         -0.84690       -2.80220        0.60670
O         -1.51440       -1.77080       -1.26290
Na         0.67660       -2.58820       -1.11560
C         -2.84400        1.26690       -0.03350
H          0.46840        1.22710        1.03050
H         -3.29200        1.56670       -0.98550
C         -1.84340        2.12740        0.49290
C          1.93570        0.25430        0.37760
O          1.44220        1.09800        1.26140
O          1.24180       -0.26390       -0.50740
C          3.42380       -0.05320        0.52240
H          3.65920       -0.08960        1.58810
C          4.32000        1.06030       -0.12510
C          3.95570        1.28830       -1.60370
C          4.13560        2.37940        0.64840
C          5.78810        0.61370       -0.00780
H          4.07960        0.38430       -2.21150
H          2.92320        1.63810       -1.71910
H          4.61590        2.05390       -2.02520
H          4.33150        2.24460        1.71840
H          4.84280        3.12280        0.26480
H          3.12730        2.78770        0.53310
H          6.44230        1.40640       -0.38720
H          6.05840        0.41920        1.03680
H          5.98730       -0.29280       -0.58750
N          3.66810       -1.36670       -0.07490
H          3.70870       -1.36190       -1.09120
C          3.09410       -2.50470        0.40890
C          2.84830       -2.61360        1.89090
H          1.92040       -2.08320        2.14300
H          2.71870       -3.66650        2.14630
H          3.66090       -2.17820        2.47810
O          2.76390       -3.41830       -0.37550
C         -1.49570        3.44140       -0.16890
H         -1.69350        3.36330       -1.24920
C         -0.04290        3.86770        0.04580
H          0.64240        3.18010       -0.46060
H          0.12590        4.87510       -0.35540
H          0.20100        3.87800        1.11510
O         -2.39040        4.43280        0.39860
H         -2.14330        5.29270        0.01760
H         -1.68800        2.13910        1.57660
46   SCF Done:  E(RM06) =  -1363.928499
2-TS7a-CMD
C         -2.26764       -2.25786       -0.61915
C         -3.77590       -2.21905       -0.30395
H         -4.35388       -1.97833       -1.20397
H         -4.11064       -3.19738        0.06167
H         -4.02425       -1.48437        0.46747
C         -2.01591       -3.42713       -1.59051
H         -0.95324       -3.52943       -1.83595
H         -2.35560       -4.37563       -1.15832
H         -2.56364       -3.26578       -2.52688
C         -1.52047       -2.49716        0.72367
H         -1.88554       -3.42963        1.16392
H         -1.73842       -1.67605        1.41262
C         -0.02504       -2.61510        0.56001
O          0.51515       -3.73882        0.40719
O          0.71808       -1.55197        0.56758
C         -1.48780        0.26787       -0.45794
H         -1.10665        1.26816       -1.19292
C         -2.40189        0.80977        0.38999
O          0.78175        2.45719       -0.41520
C          0.10402        2.97208       -1.36642
O         -0.84900        2.37432       -1.95638
C          0.43325        4.38453       -1.77484
H          0.38406        4.47663       -2.86277
H         -0.32405        5.05007       -1.34409
H          1.41846        4.67838       -1.40991
Na         2.52748       -2.76738       -0.25123
Pd         0.55942        0.46408        0.08674
C         -1.78498       -0.95281       -1.32163
O          3.51784       -0.82742       -0.61817
C          3.57732        0.03731        0.29644
O          2.57864        0.67696        0.78156
C          4.92949        0.34804        0.91613
H          5.68344        0.44457        0.12909
H          4.90190        1.25640        1.52132
H          5.22131       -0.49519        1.55428
C         -2.17410        1.96542        1.31549
O         -3.36273        2.76864        1.26681
H         -3.41877        0.41805        0.44252
H         -2.53723       -0.67823       -2.07486
C         -1.91604        1.44493        2.73714
H         -2.74725        0.81522        3.07367
H         -0.98995        0.86207        2.77081
H         -1.81810        2.29301        3.42616
H         -1.30364        2.54868        0.98887
H         -3.28230        3.44068        1.96450
H         -0.87548       -1.18474       -1.88719
12
2c   SCF Done:  E(RM06) =  -306.3665519
C         -2.17630       -0.76790        0.00010
H         -3.26280       -0.77020        0.00010
H         -1.67920       -1.73350        0.00040
C         -1.49220        0.38040       -0.00010
H         -1.99230        1.34440       -0.00040
C         -0.01660        0.47770        0.00000
O          0.58210        1.54670        0.00010
O          0.60900       -0.71550       -0.00010
C          2.05120       -0.66850        0.00000
H          2.37530       -1.70920        0.00000
H          2.41660       -0.15500       -0.89340
H          2.41630       -0.15510        0.89360
18
2b   SCF Done:  E(RM06) =  -384.9520288
C          2.32495       -1.41602        0.18267
H          3.30990       -1.83489        0.37123
H          1.56973       -2.08862       -0.21333
C          2.06636       -0.13256        0.43039
H          2.84372        0.52022        0.82590
C          0.75441        0.57002        0.20612
O         -0.18756       -0.38872       -0.34545
C         -1.51069       -0.36299       -0.07604
C         -2.04932        0.64780        0.90342
H         -1.63232        0.47294        1.90154
H         -1.79356        1.66929        0.60551
H         -3.13373        0.54087        0.94450
O         -2.21235       -1.18722       -0.64032
C          0.89160        1.74296       -0.76465
H          1.23265        1.38304       -1.74068
H         -0.06803        2.25440       -0.89024
H          1.62152        2.46348       -0.38104
H          0.38545        0.93155        1.17135
13
2a   SCF Done:  E(RM06) =  -232.3431789
C         -2.12670        0.06280        0.16970
H         -3.05080        0.07610       -0.40330
H         -2.22000        0.17460        1.24880
C         -0.93810       -0.07610       -0.41760
H         -0.86390       -0.18880       -1.50000
C          0.37960       -0.05250        0.30780
O          1.08170       -1.25370       -0.06570
H          1.98000       -1.18260        0.29890
C          1.19890        1.18550       -0.06610
H          0.67620        2.10160        0.22990
H          2.17130        1.16600        0.44240
H          1.37460        1.21430       -1.14770
H          0.19640       -0.04970        1.39340
29
1e   SCF Done:  E(RM06) =  -504.0772663
C         -0.10350        0.19220        0.04400
C          1.16070       -0.70550       -0.12330
H          0.99500       -1.61470        0.47220
H          1.20970       -1.03820       -1.17130
C         -0.06040        0.94530        1.38520
H         -0.99240        1.48890        1.55880
H          0.08800        0.24820        2.21980
H          0.76050        1.67000        1.40260
C         -1.29950       -0.79530        0.02040
H         -1.25320       -1.45590        0.89840
H         -1.22350       -1.45420       -0.85250
C         -2.69630       -0.21810        0.02260
O         -3.04380        0.89590        0.37940
O         -3.59750       -1.13760       -0.40820
C         -0.25190        1.18030       -1.13020
H          0.58700        1.87720       -1.18220
C          2.55090       -0.17110        0.28560
H          2.51470        0.09940        1.34980
C          3.57790       -1.30570        0.13390
H          3.28960       -2.19110        0.71390
H          3.66950       -1.61050       -0.91740
H         -0.30010        0.64130       -2.08490
H         -1.16670        1.77240       -1.02990
H         -4.48600       -0.73330       -0.34270
H          4.57050       -0.98770        0.47560
C          3.02310        1.06040       -0.49980
H          2.96180        0.88370       -1.58170
H          2.43160        1.95130       -0.26950
H          4.06850        1.29110       -0.25880
23
1d   SCF Done:  E(RM06) =  -425.4969734
C          0.66000        0.07290        0.00000
C          1.84240       -0.93580       -0.00000
H          1.73780       -1.58750        0.87920
H          1.73770       -1.58750       -0.87920
C          0.71100        0.95040        1.26460
H         -0.15050        1.62170        1.31330
H          0.71230        0.33010        2.17020
H          1.61500        1.56840        1.27870
C         -0.62360       -0.78930       -0.00010
H         -0.62940       -1.45490        0.87370
H         -0.62930       -1.45460       -0.87410
C         -1.95880       -0.08150       -0.00010
O         -2.17430        1.11930       -0.00000
O         -2.97440       -0.98330       -0.00000
C          0.71120        0.95070       -1.26430
H          1.61520        1.56870       -1.27820
C          3.25170       -0.33390       -0.00010
H          3.43400        0.28520        0.88520
H          3.43410        0.28470       -0.88560
H          0.71250        0.33060       -2.17010
H         -0.15030        1.62200       -1.31300
H         -3.81390       -0.48140       -0.00000
H          4.00120       -1.13410        0.00020
20
1a   SCF Done:  E(RM06) =  -386.2076449
C          0.26200       -0.81840       -0.00000
H          0.31390       -1.48120       -0.87440
H          0.31390       -1.48120        0.87420
C         -1.07520       -0.04630        0.00000
C         -1.20500        0.82360        1.26340
C         -1.20500        0.82370       -1.26330
C         -2.20300       -1.09590       -0.00000
H         -1.11770        0.21150        2.17010
H         -0.43260        1.59690        1.29880
H         -2.18360        1.31840        1.28580
H         -1.11780        0.21170       -2.17000
H         -2.18360        1.31850       -1.28560
H         -0.43260        1.59710       -1.29860
H         -3.18350       -0.60470        0.00000
H         -2.14830       -1.73900       -0.88740
H         -2.14820       -1.73900        0.88730
C          1.53860       -0.01060       -0.00000
O          1.65590        1.20350       -0.00000
O          2.62240       -0.82890       -0.00000
H          3.41970       -0.26230       -0.00000
